MiMeDB: Showing metabocard for Stearic acid (MMDBc0000156)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2020-10-27 23:37:55 UTC

Update Date

2024-09-27 21:30:43 UTC

Metabolite ID

MMDBc0000156

Metabolite Identification

Common Name

Stearic acid

Description

Stearic acid, also called octadecanoic acid, is one of the useful types of saturated fatty acids that comes from many animal and vegetable fats and oils. It is a waxy solid, and its chemical formula is CH3(CH2)16COOH. Its name comes from the Greek word stear, which means tallow. Its IUPAC name is octadecanoic acid. -- Wikipedia .

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0000827
     RDKit          3D
Stearic acid
 56 55  0  0  0  0  0  0  0  0999 V2000
   -7.3518   -1.0857   -1.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2954   -0.0090   -1.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7614   -0.1457    0.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7097    0.9152    0.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5463    0.7967   -0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5352    1.8797   -0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9860    1.8159    1.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3147    0.5985    1.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1086    0.0850    1.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2308   -0.3820   -0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0861   -0.9072   -0.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1733    0.1114   -0.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4725   -0.3999   -1.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0637   -1.5566   -0.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719   -1.2547    0.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3123   -0.1887    1.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7222   -0.2333    0.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9823   -0.2578   -0.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3072   -1.2648   -1.4065 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8680    0.9368   -1.4287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2489   -1.8911   -0.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2449   -1.5213   -2.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3647   -0.6175   -1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7004    1.0040   -1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4821   -0.2126   -1.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5965   -0.0470    1.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2954   -1.1683    0.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3747    0.7482    1.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1862    1.8990    0.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9078    0.9747   -1.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1148   -0.2267   -0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8588    2.1200   -0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2063    2.8464   -0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3264    2.7300    1.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8565    2.0013    2.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1102   -0.2116    1.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0972    0.7865    2.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6618    0.9262    1.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2884   -0.7749    1.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9311   -1.2733   -0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6522    0.3004   -1.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428   -1.7879   -0.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8595   -1.2760   -1.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3311    0.6281    0.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8402    0.9244   -1.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2100   -0.7577   -2.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2142    0.3853   -1.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2180   -2.3342   -0.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8172   -2.0401   -1.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3736   -0.9787    1.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6213   -2.2080    1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8980    0.8406    0.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2860   -0.1060    2.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2006    0.7349    1.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3239   -1.0062    1.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5491    1.1355   -2.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 20 56  1  0
M  END


  Mrv1652309272007362D          

 20 19  0  0  0  0            999 V2000
   22.0460    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3314    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6169    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4735    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7590    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3301    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6156    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9012    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4722    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7577    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3288    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6143    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8999    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1854    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8999    6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000156

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)

> <INCHI_KEY>
QIQXTHQIDYTFRH-UHFFFAOYSA-N

> <FORMULA>
C18H36O2

> <MOLECULAR_WEIGHT>
284.4772

> <EXACT_MASS>
284.271530396

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
38.635591048723384

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octadecanoic acid

> <ALOGPS_LOGP>
8.02

> <JCHEM_LOGP>
7.145720107666667

> <ALOGPS_LOGS>
-6.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
86.28559999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.61e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
stearic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0000827
     RDKit          3D
Stearic acid
 56 55  0  0  0  0  0  0  0  0999 V2000
   -7.3518   -1.0857   -1.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2954   -0.0090   -1.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7614   -0.1457    0.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7097    0.9152    0.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5463    0.7967   -0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5352    1.8797   -0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9860    1.8159    1.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3147    0.5985    1.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1086    0.0850    1.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2308   -0.3820   -0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0861   -0.9072   -0.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1733    0.1114   -0.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4725   -0.3999   -1.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0637   -1.5566   -0.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719   -1.2547    0.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3123   -0.1887    1.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7222   -0.2333    0.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9823   -0.2578   -0.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3072   -1.2648   -1.4065 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8680    0.9368   -1.4287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2489   -1.8911   -0.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2449   -1.5213   -2.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3647   -0.6175   -1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7004    1.0040   -1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4821   -0.2126   -1.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5965   -0.0470    1.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2954   -1.1683    0.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3747    0.7482    1.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1862    1.8990    0.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9078    0.9747   -1.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1148   -0.2267   -0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8588    2.1200   -0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2063    2.8464   -0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3264    2.7300    1.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8565    2.0013    2.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1102   -0.2116    1.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0972    0.7865    2.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6618    0.9262    1.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2884   -0.7749    1.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9311   -1.2733   -0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6522    0.3004   -1.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428   -1.7879   -0.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8595   -1.2760   -1.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3311    0.6281    0.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8402    0.9244   -1.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2100   -0.7577   -2.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2142    0.3853   -1.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2180   -2.3342   -0.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8172   -2.0401   -1.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3736   -0.9787    1.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6213   -2.2080    1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8980    0.8406    0.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2860   -0.1060    2.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2006    0.7349    1.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3239   -1.0062    1.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5491    1.1355   -2.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 20 56  1  0
M  END

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0      41.153   9.129   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      39.819   9.899   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      38.485   9.129   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      37.152   9.899   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      35.818   9.129   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      34.484   9.899   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      33.150   9.129   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      31.817   9.899   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      30.483   9.129   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      29.149   9.899   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      27.816   9.129   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      26.482   9.899   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      25.148   9.129   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      23.814   9.899   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.481   9.129   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.147   9.899   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      19.813   9.129   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.480   9.899   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      17.146   9.129   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      18.480  11.439   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   38    0
END

COMPND    HMDB0000827
HETATM    1  C1  UNL     1      -7.352  -1.086  -1.313  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.295  -0.009  -1.080  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.761  -0.146   0.324  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.710   0.915   0.596  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.546   0.797  -0.354  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.535   1.880  -0.046  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.986   1.816   1.323  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.315   0.598   1.806  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.109   0.085   1.136  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.231  -0.382  -0.254  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.086  -0.907  -0.808  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.173   0.111  -0.832  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.473  -0.400  -1.405  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.064  -1.557  -0.647  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.372  -1.255   0.765  1.00  0.00           C  
HETATM   16  C16 UNL     1       5.312  -0.189   1.113  1.00  0.00           C  
HETATM   17  C17 UNL     1       6.722  -0.233   0.717  1.00  0.00           C  
HETATM   18  C18 UNL     1       6.982  -0.258  -0.722  1.00  0.00           C  
HETATM   19  O1  UNL     1       7.307  -1.265  -1.407  1.00  0.00           O  
HETATM   20  O2  UNL     1       6.868   0.937  -1.429  1.00  0.00           O  
HETATM   21  H1  UNL     1      -7.249  -1.891  -0.579  1.00  0.00           H  
HETATM   22  H2  UNL     1      -7.245  -1.521  -2.323  1.00  0.00           H  
HETATM   23  H3  UNL     1      -8.365  -0.618  -1.251  1.00  0.00           H  
HETATM   24  H4  UNL     1      -6.700   1.004  -1.225  1.00  0.00           H  
HETATM   25  H5  UNL     1      -5.482  -0.213  -1.827  1.00  0.00           H  
HETATM   26  H6  UNL     1      -6.596  -0.047   1.046  1.00  0.00           H  
HETATM   27  H7  UNL     1      -5.295  -1.168   0.428  1.00  0.00           H  
HETATM   28  H8  UNL     1      -4.375   0.748   1.661  1.00  0.00           H  
HETATM   29  H9  UNL     1      -5.186   1.899   0.517  1.00  0.00           H  
HETATM   30  H10 UNL     1      -3.908   0.975  -1.404  1.00  0.00           H  
HETATM   31  H11 UNL     1      -3.115  -0.227  -0.270  1.00  0.00           H  
HETATM   32  H12 UNL     1      -1.859   2.120  -0.866  1.00  0.00           H  
HETATM   33  H13 UNL     1      -3.206   2.846  -0.022  1.00  0.00           H  
HETATM   34  H14 UNL     1      -1.326   2.730   1.488  1.00  0.00           H  
HETATM   35  H15 UNL     1      -2.856   2.001   2.038  1.00  0.00           H  
HETATM   36  H16 UNL     1      -2.110  -0.212   1.891  1.00  0.00           H  
HETATM   37  H17 UNL     1      -1.097   0.787   2.919  1.00  0.00           H  
HETATM   38  H18 UNL     1       0.662   0.926   1.176  1.00  0.00           H  
HETATM   39  H19 UNL     1       0.288  -0.775   1.752  1.00  0.00           H  
HETATM   40  H20 UNL     1      -0.931  -1.273  -0.257  1.00  0.00           H  
HETATM   41  H21 UNL     1      -0.652   0.300  -1.001  1.00  0.00           H  
HETATM   42  H22 UNL     1       1.343  -1.788  -0.180  1.00  0.00           H  
HETATM   43  H23 UNL     1       0.860  -1.276  -1.828  1.00  0.00           H  
HETATM   44  H24 UNL     1       2.331   0.628   0.138  1.00  0.00           H  
HETATM   45  H25 UNL     1       1.840   0.924  -1.534  1.00  0.00           H  
HETATM   46  H26 UNL     1       3.210  -0.758  -2.445  1.00  0.00           H  
HETATM   47  H27 UNL     1       4.214   0.385  -1.537  1.00  0.00           H  
HETATM   48  H28 UNL     1       3.218  -2.334  -0.607  1.00  0.00           H  
HETATM   49  H29 UNL     1       4.817  -2.040  -1.256  1.00  0.00           H  
HETATM   50  H30 UNL     1       3.374  -0.979   1.247  1.00  0.00           H  
HETATM   51  H31 UNL     1       4.621  -2.208   1.343  1.00  0.00           H  
HETATM   52  H32 UNL     1       4.898   0.841   0.832  1.00  0.00           H  
HETATM   53  H33 UNL     1       5.286  -0.106   2.258  1.00  0.00           H  
HETATM   54  H34 UNL     1       7.201   0.735   1.088  1.00  0.00           H  
HETATM   55  H35 UNL     1       7.324  -1.006   1.269  1.00  0.00           H  
HETATM   56  H36 UNL     1       7.549   1.136  -2.148  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3   24   25
CONECT    3    4   26   27
CONECT    4    5   28   29
CONECT    5    6   30   31
CONECT    6    7   32   33
CONECT    7    8   34   35
CONECT    8    9   36   37
CONECT    9   10   38   39
CONECT   10   11   40   41
CONECT   11   12   42   43
CONECT   12   13   44   45
CONECT   13   14   46   47
CONECT   14   15   48   49
CONECT   15   16   50   51
CONECT   16   17   52   53
CONECT   17   18   54   55
CONECT   18   19   19   20
CONECT   20   56
END

HMDB0000827
     RDKit          3D
Stearic acid
 56 55  0  0  0  0  0  0  0  0999 V2000
   -7.3518   -1.0857   -1.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2954   -0.0090   -1.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7614   -0.1457    0.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7097    0.9152    0.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5463    0.7967   -0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5352    1.8797   -0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9860    1.8159    1.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3147    0.5985    1.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1086    0.0850    1.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2308   -0.3820   -0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0861   -0.9072   -0.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1733    0.1114   -0.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4725   -0.3999   -1.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0637   -1.5566   -0.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719   -1.2547    0.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3123   -0.1887    1.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7222   -0.2333    0.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9823   -0.2578   -0.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3072   -1.2648   -1.4065 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8680    0.9368   -1.4287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2489   -1.8911   -0.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2449   -1.5213   -2.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3647   -0.6175   -1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7004    1.0040   -1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4821   -0.2126   -1.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5965   -0.0470    1.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2954   -1.1683    0.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3747    0.7482    1.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1862    1.8990    0.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9078    0.9747   -1.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1148   -0.2267   -0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8588    2.1200   -0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2063    2.8464   -0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3264    2.7300    1.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8565    2.0013    2.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1102   -0.2116    1.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0972    0.7865    2.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6618    0.9262    1.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2884   -0.7749    1.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9311   -1.2733   -0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6522    0.3004   -1.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428   -1.7879   -0.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8595   -1.2760   -1.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3311    0.6281    0.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8402    0.9244   -1.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2100   -0.7577   -2.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2142    0.3853   -1.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2180   -2.3342   -0.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8172   -2.0401   -1.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3736   -0.9787    1.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6213   -2.2080    1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8980    0.8406    0.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2860   -0.1060    2.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2006    0.7349    1.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3239   -1.0062    1.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5491    1.1355   -2.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 20 56  1  0
M  END

Synonyms

Value	Source
18:0	ChEBI
Acide octadecanoique	ChEBI
Acide stearique	ChEBI
C18:0	ChEBI
CH3-[CH2]16-COOH	ChEBI
N-Octadecanoic acid	ChEBI
Octadecansaeure	ChEBI
Octadecoic acid	ChEBI
Oktadekansaeure	ChEBI
Stearinsaeure	ChEBI
Stearate	Kegg
N-Octadecanoate	Generator
Octadecoate	Generator
Magnesium stearate	MeSH
Zinc stearate	MeSH
Aluminum tristearate	MeSH
Ammonium stearate	MeSH
Calcium stearate	MeSH
Aluminum monostearate	MeSH
Octadecanoic acid	MeSH
Sodium stearate	MeSH
Octadecanoate	Generator, HMDB
1-Heptadecanecarboxylate	HMDB
1-Heptadecanecarboxylic acid	HMDB
Stearex beads	HMDB
Stearic acid cherry	HMDB
Stearophanate	HMDB
Stearophanic acid	HMDB
FA(18:0)	HMDB

Molecular Formula

C₁₈H₃₆O₂

Average Mass

284.4772

Monoisotopic Mass

284.271530396

IUPAC Name

octadecanoic acid

Traditional Name

stearic acid

CAS Registry Number

57-11-4

SMILES

CCCCCCCCCCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)

InChI Key

QIQXTHQIDYTFRH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Straight chain fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

long-chain fatty acid (CHEBI:28842 )
saturated fatty acid (CHEBI:28842 )
straight-chain saturated fatty acid (CHEBI:28842 )
Straight chain fatty acids (C01530 )
Saturated fatty acids (C01530 )
Straight chain fatty acids (LMFA01010018 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	6.6e-05 g/L	ALOGPS
logP	8.02	ALOGPS
logP	7.15	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	86.29 m³·mol⁻¹	ChemAxon
Polarizability	38.64 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Adipose Tissue
Blood
Brain
Cerebrospinal Fluid (CSF)
Epidermis
Erythrocyte
Feces
Fibroblasts
Intestine
Neuron
Placenta
Platelet
Prostate
Saliva
Skeletal Muscle
Sweat
Urine

Tissue Locations

Adipose Tissue
Brain
Epidermis
Erythrocyte
Fibroblasts
Intestine
Neuron
Placenta
Platelet
Prostate
Skeletal Muscle

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0191709	Fatty acid synthase	Enzyme	P49327	Homo sapiens
MMDBp0191732	Calcium-dependent phospholipase A2	Unknown	P39877	Homo sapiens
MMDBp0191733	Group IIF secretory phospholipase A2	Unknown	Q9BZM2	Homo sapiens
MMDBp0191734	Cytosolic phospholipase A2	Unknown	P47712	Homo sapiens
MMDBp0191735	Phospholipase A2	Unknown	P04054	Homo sapiens
MMDBp0191737	Group 10 secretory phospholipase A2	Unknown	O15496	Homo sapiens
MMDBp0191738	Galactoside-binding soluble lectin 13	Enzyme	Q9UHV8	Homo sapiens
MMDBp0191739	Group IIE secretory phospholipase A2	Unknown	Q9NZK7	Homo sapiens
MMDBp0191741	Group XIIA secretory phospholipase A2	Unknown	Q9BZM1	Homo sapiens
MMDBp0191742	85/88 kDa calcium-independent phospholipase A2	Unknown	O60733	Homo sapiens
MMDBp0191744	Eosinophil lysophospholipase	Enzyme	Q05315	Homo sapiens
MMDBp0191745	Phospholipase A2, membrane associated	Unknown	P14555	Homo sapiens
MMDBp0191746	Group IID secretory phospholipase A2	Unknown	Q9UNK4	Homo sapiens
MMDBp0191891	Pancreatic triacylglycerol lipase	Enzyme	P16233	Homo sapiens
MMDBp0191896	Hepatic triacylglycerol lipase	Enzyme	P11150	Homo sapiens
MMDBp0191899	Inactive pancreatic lipase-related protein 1	Enzyme	P54315	Homo sapiens
MMDBp0191902	Patatin-like phospholipase domain-containing protein 3	Enzyme	Q9NST1	Homo sapiens
MMDBp0191906	Gastric triacylglycerol lipase	Enzyme	P07098	Homo sapiens
MMDBp0191909	Endothelial lipase	Enzyme	Q9Y5X9	Homo sapiens
MMDBp0191911	Bile salt-activated lipase	Unknown	P19835	Homo sapiens
MMDBp0191915	Pancreatic lipase-related protein 2	Enzyme	P54317	Homo sapiens
MMDBp0191980	Lipoprotein lipase	Enzyme	P06858	Homo sapiens
MMDBp0192154	Liver carboxylesterase 1	Enzyme	P23141	Homo sapiens
MMDBp0192155	Cocaine esterase	Enzyme	O00748	Homo sapiens
MMDBp0192174	Cholinesterase	Enzyme	P06276	Homo sapiens
MMDBp0192178	Cytosolic phospholipase A2 gamma	Unknown	Q9UP65	Homo sapiens
MMDBp0192180	Hormone-sensitive lipase	Unknown	Q05469	Homo sapiens
MMDBp0192181	Group 3 secretory phospholipase A2	Unknown	Q9NZ20	Homo sapiens
MMDBp0192196	Bile acid-CoA:amino acid N-acyltransferase	Enzyme	Q14032	Homo sapiens
MMDBp0192198	Acylphosphatase-2	Enzyme	P14621	Homo sapiens
MMDBp0192199	Acylphosphatase-1	Enzyme	P07311	Homo sapiens
MMDBp0192200	Aminoacylase-1	Unknown	Q03154	Homo sapiens
MMDBp0192201	Aspartoacylase	Enzyme	P45381	Homo sapiens
MMDBp0192204	Aspartoacylase-2	Enzyme	Q96HD9	Homo sapiens
MMDBp0192655	Cytosolic acyl coenzyme A thioester hydrolase	Enzyme	O00154	Homo sapiens
MMDBp0192656	Acyl-coenzyme A thioesterase 2, mitochondrial	Enzyme	P49753	Homo sapiens
MMDBp0192657	Acyl-coenzyme A thioesterase 4	Enzyme	Q8N9L9	Homo sapiens
MMDBp0192658	Acyl-coenzyme A thioesterase 8	Enzyme	O14734	Homo sapiens
MMDBp0192690	Acid ceramidase	Enzyme	Q13510	Homo sapiens
MMDBp0192975	Homeodomain-interacting protein kinase 1	Enzyme	Q86Z02	Homo sapiens
MMDBp0193442	Peroxisome proliferator-activated receptor gamma	Enzyme	P37231	Homo sapiens
MMDBp0193706	Long-chain fatty acid transport protein 6	Enzyme	Q9Y2P4	Homo sapiens
MMDBp0193832	Long-chain fatty acid transport protein 3	Enzyme	Q5K4L6	Homo sapiens
MMDBp0193848	Patatin-like phospholipase domain-containing protein 4	Enzyme	P41247	Homo sapiens
MMDBp0193856	Long-chain fatty acid transport protein 1	Transporter	Q6PCB7	Homo sapiens
MMDBp0194042	Long-chain fatty acid transport protein 4	Enzyme	Q6P1M0	Homo sapiens
MMDBp0194096	60 kDa lysophospholipase	Enzyme	Q86U10	Homo sapiens
MMDBp0194097	Phospholipase B1, membrane-associated	Unknown	Q6P1J6	Homo sapiens
MMDBp0194141	Patatin-like phospholipase domain-containing protein 2	Enzyme	Q96AD5	Homo sapiens
MMDBp0194634	Cytosolic phospholipase A2 delta	Unknown	Q86XP0	Homo sapiens
MMDBp0194635	Cytosolic phospholipase A2 epsilon	Unknown	Q3MJ16	Homo sapiens
MMDBp0194636	Cytosolic phospholipase A2 zeta	Unknown	Q68DD2	Homo sapiens
MMDBp0194716	Calcium-independent phospholipase A2-gamma	Unknown	Q9NP80	Homo sapiens
MMDBp0195865	Cytosolic phospholipase A2 beta	Unknown	P0C869	Homo sapiens
MMDBp0195879	Putative neutral ceramidase C	Enzyme	P0C7U2	Homo sapiens
MMDBp0195880	Alkaline ceramidase 2	Enzyme	Q5QJU3	Homo sapiens
MMDBp0195881	Neutral ceramidase	Enzyme	Q9NR71	Homo sapiens
MMDBp0196170	Carboxylesterase 5A	Enzyme	Q6NT32	Homo sapiens
MMDBp0196227	Alkaline ceramidase 1	Enzyme	Q8TDN7	Homo sapiens
MMDBp0196265	Neuropathy target esterase	Enzyme	Q8IY17	Homo sapiens
MMDBp0196452	Pancreatic lipase-related protein 3	Enzyme	Q17RR3	Homo sapiens
MMDBp0196516	Acyl-coenzyme A thioesterase 1	Enzyme	Q86TX2	Homo sapiens
MMDBp0196526	Carnitine palmitoyltransferase 1B isoform a variant	Enzyme	Q53FV7	Homo sapiens
MMDBp0196527	Carboxylesterase 3	Enzyme	Q6UWW8	Homo sapiens
MMDBp0191673	CREB3L2-PPARgamma	Enzyme	Q86WD1	Escherichia coli
MMDBp0196546	ADFP protein	Unknown	Q6FHZ7	Homo sapiens
MMDBp0196547	Peroxisome proliferator activated-receptor gamma	Unknown	Q9UEF6	Homo sapiens
MMDBp0196548	Peroxisome proliferative activated receptor gamma isoform 2 variant	Unknown	Q53EW1	Homo sapiens
MMDBp0196549	CPT1B protein	Unknown	A2RRE8	Homo sapiens
MMDBp0196550	Peroxisome proliferator-activated receptor	Unknown	Q6L9M1	Homo sapiens
MMDBp0196551	CPT1B protein	Unknown	A5PLL0	Homo sapiens
MMDBp0196664	S-acyl fatty acid synthase thioesterase, medium chain	Enzyme	Q9NV23	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0018703	Stearic acid	Stearoyl-CoA	Medium-chain fatty-acid--CoA ligase	Ligation	PathBank	31602464
MMDBr0019518	Stearoyl-CoA	Stearic acid	Peroxisomal acyl-coenzyme A thioester hydrolase 1	Hydrolysis of bond	PathBank	31602464
MMDBr0038342	PE(10:0/18:0)	LysoPE(10:0/0:0)	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0038353	PE(12:0/18:0)	LysoPE(12:0/0:0)	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0038487	PE(16:0/18:0)	LysoPE(16:0/0:0)	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0038489	PE(16:1(9Z)/18:0)	PE(16:1(9Z)/0:0)	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0038494	PE(18:0/18:0)	LysoPE(18:0/0:0)	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0038500	PE(18:1(9Z)/18:0)	LysoPE(18:1(9Z)/0:0)	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0038506	PE(14:0/18:0)	PE(14:0/0:0)	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0038553	PE(19:1(9Z)/18:0)	LysoPE(19:1(9Z)/0:0)	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0038613	PE(14:1(9Z)/18:0)	LysoPE(14:1(9Z)/0:0)	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0038614	PE(14:1(11Z)/18:0)	LysoPE(14:1(11Z)/0:0)	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0038622	PE(15:1(9Z)/18:0)	LysoPE(15:1(9Z)/0:0)	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0038623	PE(15:1(11Z)/18:0)	LysoPE(15:1(11Z)/0:0)	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0038638	PE(16:1(11Z)/18:0)	LysoPE(16:1(11Z)/0:0)	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0038678	PE(15:0/18:0)	LysoPE(15:0/0:0)	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0038926	Stearic acid	N-Octadecanoyl-4R-hydroxysphinganine	Alkaline ceramidase YPC1	Hydrolysis	RHEA	34755880
MMDBr0038999	Stearic acid	Stearoyl-CoA	Medium/long-chain-fatty-acid--CoA/3-oxocholest-4-en-26-oate--CoA ligase (FACL) (EC 6.2.1.2) (EC 6.2.1.3) (EC 6.2.1.42) (Acyl-CoA synthetase) (FACL19) (Steroid-CoA ligase) (Steroid-coenzyme A ligase)	Hydrolysis; Ligation	RHEA	34755880
MMDBr0039001	Stearoyl-CoA	Stearic acid	Thioesterase 1/protease 1/lysophospholipase L1	Hydrolysis	RHEA	34755880
MMDBr0039041	MG(18:0/0:0/0:0)	Glycerol	Monoacylglycerol lipase	Lipid (ester bond) hydrolysis	RHEA	34755880
MMDBr0039252	DG(18:0/0:0/18:1(11Z))	Stearic acid	Carboxylesterase Culp1	Hydrolysis	RHEA	34755880
MMDBr0039253	DG(18:0/10:0/0:0)	Stearic acid	Carboxylesterase Culp1	Hydrolysis	RHEA	34755880
MMDBr0039254	DG(18:0/12:0/0:0)	Stearic acid	Carboxylesterase Culp1	Hydrolysis	RHEA	34755880
MMDBr0039255	DG(18:0/14:0/0:0)	Stearic acid	Carboxylesterase Culp1	Hydrolysis	RHEA	34755880
MMDBr0039256	DG(18:0/15:0/0:0)	Stearic acid	Carboxylesterase Culp1	Hydrolysis	RHEA	34755880
MMDBr0039257	DG(18:0/16:0/0:0)	Stearic acid	Carboxylesterase Culp1	Hydrolysis	RHEA	34755880
MMDBr0039258	DG(18:0/16:1(9Z)/0:0)	Stearic acid	Carboxylesterase Culp1	Hydrolysis	RHEA	34755880
MMDBr0039259	DG(18:0/18:0/0:0)	Stearic acid	Carboxylesterase Culp1	Hydrolysis	RHEA	34755880
MMDBr0039260	DG(18:0/18:1(9Z)/0:0)	Stearic acid	Carboxylesterase Culp1	Hydrolysis	RHEA	34755880
MMDBr0039261	DG(18:0/19:1(9Z)/0:0)	Stearic acid	Carboxylesterase Culp1	Hydrolysis	RHEA	34755880
MMDBr0039262	DG(18:0/20:0/0:0)	Stearic acid	Carboxylesterase Culp1	Hydrolysis	RHEA	34755880
MMDBr0039263	DG(18:0/20:1(11Z)/0:0)	Stearic acid	Carboxylesterase Culp1	Hydrolysis	RHEA	34755880
MMDBr0039264	DG(18:0/20:1(13Z)/0:0)	Stearic acid	Carboxylesterase Culp1	Hydrolysis	RHEA	34755880
MMDBr0039265	DG(18:0/22:0/0:0)	Stearic acid	Carboxylesterase Culp1	Hydrolysis	RHEA	34755880
MMDBr0039266	DG(18:0/22:1(11Z)/0:0)	Stearic acid	Carboxylesterase Culp1	Hydrolysis	RHEA	34755880
MMDBr0039267	DG(18:0/22:1(9Z)/0:0)	Stearic acid	Carboxylesterase Culp1	Hydrolysis	RHEA	34755880
MMDBr0039268	DG(18:0/23:1(11Z)/0:0)	Stearic acid	Carboxylesterase Culp1	Hydrolysis	RHEA	34755880
MMDBr0039269	DG(18:0/23:1(9Z)/0:0)	Stearic acid	Carboxylesterase Culp1	Hydrolysis	RHEA	34755880
MMDBr0039270	DG(18:0/24:0/0:0)	Stearic acid	Carboxylesterase Culp1	Hydrolysis	RHEA	34755880
MMDBr0039271	DG(18:0/24:1(11Z)/0:0)	Stearic acid	Carboxylesterase Culp1	Hydrolysis	RHEA	34755880
MMDBr0039272	DG(18:0/24:1(9Z)/0:0)	Stearic acid	Carboxylesterase Culp1	Hydrolysis	RHEA	34755880
MMDBr0039273	DG(18:0/25:0/0:0)	Stearic acid	Carboxylesterase Culp1	Hydrolysis	RHEA	34755880
MMDBr0039274	DG(18:0/25:1(11Z)/0:0)	Stearic acid	Carboxylesterase Culp1	Hydrolysis	RHEA	34755880
MMDBr0039275	DG(18:0/25:1(9Z)/0:0)	Stearic acid	Carboxylesterase Culp1	Hydrolysis	RHEA	34755880
MMDBr0039276	DG(18:0/26:0/0:0)	Stearic acid	Carboxylesterase Culp1	Hydrolysis	RHEA	34755880
MMDBr0039277	DG(18:0/26:1(11Z)/0:0)	Stearic acid	Carboxylesterase Culp1	Hydrolysis	RHEA	34755880
MMDBr0039278	DG(18:0/26:1(9Z)/0:0)	Stearic acid	Carboxylesterase Culp1	Hydrolysis	RHEA	34755880
MMDBr0039279	DG(18:0/27:0/0:0)	Stearic acid	Carboxylesterase Culp1	Hydrolysis	RHEA	34755880
MMDBr0039280	DG(18:0/27:1(11Z)/0:0)	Stearic acid	Carboxylesterase Culp1	Hydrolysis	RHEA	34755880
MMDBr0039281	DG(18:0/27:1(9Z)/0:0)	Stearic acid	Carboxylesterase Culp1	Hydrolysis	RHEA	34755880
MMDBr0039282	DG(18:0/28:0/0:0)	Stearic acid	Carboxylesterase Culp1	Hydrolysis	RHEA	34755880
MMDBr0039283	DG(18:0/28:1(11Z)/0:0)	Stearic acid	Carboxylesterase Culp1	Hydrolysis	RHEA	34755880
MMDBr0039284	DG(18:0/28:1(9Z)/0:0)	Stearic acid	Carboxylesterase Culp1	Hydrolysis	RHEA	34755880
MMDBr0039285	DG(18:0/29:0/0:0)	Stearic acid	Carboxylesterase Culp1	Hydrolysis	RHEA	34755880
MMDBr0039286	DG(18:0/30:0/0:0)	Stearic acid	Carboxylesterase Culp1	Hydrolysis	RHEA	34755880

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference
Eosinophilic esophagitis		Association	Human Urine	HMDB	Slae, M., Huynh, H., Wishart, D.S. (2014). Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work)

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria/Eubacteria	Proteobacteria	321	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human dental plaque; Human nasal swab; Human stool; Human feces; pleural fluid plaque; bal	Microbial culture; Metabolic reconstruction
Bacteria/Eubacteria	Firmicutes	500	Human ; Human feces; Human saliva; Human mucosa; Human urine; Human sputum; Human pleural fluid plaque; Pig ; Human subgingival plaque; Human supragingival plaque; Cattle ; Human stool	Microbial culture; Indirect association between microbiota composition and metabolites measured in host biospecimen; Metabolic reconstruction
Bacteria	Actinobacteria	22	Human feces; Human sputum; Human bronchial brush; Human nasopharyngeal swab; Human pleural fluid plaque; Human dental plaque; Human ; Human supragingival plaque; Human mucosa; Human subgingival plaque; Human saliva	Metabolic reconstruction
Bacteria/Eubacteria	Actinobacteria	182	Human feces; Human sputum; Human bronchial brush; Human nasopharyngeal swab; Human pleural fluid plaque; Human dental plaque; Human ; Human supragingival plaque; Human mucosa; Human subgingival plaque; Human saliva	Metabolic reconstruction
Bacteria/Eubacteria	Verrucomicrobia	2	Human ; Human feces	Metabolic reconstruction
Bacteria/Eubacteria	Bacteroidetes	217	Human feces; Human appendix biopsy; Human ; Human stool; Human saliva; Human gastric fluid; Human urine; Human subgingival plaque; Human supragingival plaque	Metabolic reconstruction
Bacteria/Eubacteria	Synergistetes	6	Human feces	Metabolic reconstruction
Bacteria	Firmicutes	39	Human ; Human feces; Human saliva; Human mucosa; Human urine; Human sputum; Human pleural fluid plaque; Pig ; Human subgingival plaque; Human supragingival plaque; Cattle ; Human stool	Microbial culture; Indirect association between microbiota composition and metabolites measured in host biospecimen; Metabolic reconstruction
Bacteria	Proteobacteria	14	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human dental plaque; Human nasal swab; Human stool; Human feces; pleural fluid plaque; bal	Microbial culture; Metabolic reconstruction
Bacteria/Eubacteria	Spirochaetes	2	Human feces	Metabolic reconstruction
Archaea	Thaumarchaeota	2		Metabolic reconstruction
Bacteria/Eubacteria	Fusobacteria	37	Human feces; Human	Metabolic reconstruction
Archaea	Euryarchaeota	8		Metabolic reconstruction
Bacteria	Candidatus melainabacteria	2	Human feces	Metabolic reconstruction
Bacteria/Eubacteria	Tenericutes	8	Human feces	Metabolic reconstruction
Bacteria/Eubacteria	Planctomycetes	1	Human feces	Metabolic reconstruction
Archaea	Crenarchaeota	2		Metabolic reconstruction
Bacteria	Synergistetes	1	Human feces	Metabolic reconstruction
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Food Exposures

Source Type	Source Sub-type	Source Name	Data Source	Reference
Animal	Not Available	Agar	FooDB	DTU
Animal	Not Available	Anguilliformes	FooDB	DTU
Animal	Not Available	Atlantic halibut	FooDB	DTU
Animal	Not Available	Atlantic salmon	FooDB	34893796
Animal	Not Available	Atlantic wolffish	FooDB	DTU
Animal	Not Available	Burbot	FooDB	DTU
Animal	Not Available	Carp bream	FooDB	DTU
Animal	Not Available	Channel catfish	FooDB	34893796
Animal	Not Available	Charr	FooDB	DTU
Animal	Not Available	Chicken	FooDB	DTU
Animal	Not Available	Chinook salmon	FooDB	34893796
Animal	Not Available	Chum salmon	FooDB	34893796
Animal	Not Available	Cichlidae (tilapia)	FooDB	34893796
Animal	Not Available	Clawed lobster	FooDB	DTU
Animal	Not Available	Clupeinae (herring, sardine, sprat)	FooDB	DTU
Animal	Not Available	Coho salmon	FooDB	34893796
Animal	Not Available	Common dab	FooDB	DTU
Animal	Not Available	Common octopus	FooDB	DTU
Animal	Not Available	Conch	FooDB	34893796
Animal	Not Available	Cow	FooDB	34893796
Animal	Not Available	Crab	FooDB	DTU
Animal	Not Available	Crayfish	FooDB	DTU
Animal	Not Available	Cuttlefish	FooDB	34893796
Animal	Not Available	Domestic goat	FooDB	34893796
Animal	Not Available	Dungeness crab	FooDB	34893796
Animal	Not Available	Eastern oyster	FooDB	34893796
Animal	Not Available	Flatfish	FooDB	DTU
Animal	Not Available	Gadiformes	FooDB	DTU
Animal	Not Available	Gadus (common cod)	FooDB	DTU
Animal	Not Available	Garfish	FooDB	DTU
Animal	Not Available	Greenland halibut/turbot	FooDB	DTU
Animal	Not Available	Haddock	FooDB	DTU
Animal	Not Available	Hippoglossus (common halibut)	FooDB	34893796
Animal	Not Available	Kombu	FooDB	DTU
Animal	Not Available	Lake trout	FooDB	DTU
Animal	Not Available	Lemon sole	FooDB	DTU
Animal	Not Available	Lumpsucker	FooDB	DTU
Animal	Not Available	Marine mussel	FooDB	DTU
Animal	Not Available	Mountain hare	FooDB	DTU
Animal	Not Available	Northern pike	FooDB	DTU
Animal	Not Available	Norway lobster	FooDB	DTU
Animal	Not Available	Norway pout	FooDB	DTU
Animal	Not Available	Orange roughy	FooDB	34893796
Animal	Not Available	Pacific ocean perch	FooDB	DTU
Animal	Not Available	Pacific oyster	FooDB	34893796
Animal	Not Available	Perciformes	FooDB	DTU
Animal	Not Available	Pig	FooDB	34893796
Animal	Not Available	Pikeperch	FooDB	DTU
Animal	Not Available	Pleuronectidae (dab, halibut, plaice)	FooDB	DTU
Animal	Not Available	Pollock	FooDB	DTU
Animal	Not Available	Quail	FooDB	34893796
Animal	Not Available	Rainbow trout	FooDB	DTU
Animal	Not Available	Salmonidae (salmon, trout)	FooDB	DTU
Animal	Not Available	Scallop	FooDB	34893796
Animal	Not Available	Scombridae (bonito, mackerel, tuna)	FooDB	DTU
Animal	Not Available	Sheefish	FooDB	34893796
Animal	Not Available	Shrimp	FooDB	DTU
Animal	Not Available	Skipjack tuna	FooDB	34893796
Animal	Not Available	Smelt	FooDB	34893796
Animal	Not Available	Snail	FooDB	DTU
Animal	Not Available	Snow crab	FooDB	34893796
Animal	Not Available	Sockeye salmon	FooDB	34893796
Animal	Not Available	Spiny dogfish	FooDB	DTU
Animal	Not Available	Spiny lobster	FooDB	34893796
Animal	Not Available	Squab	FooDB	34893796
Animal	Not Available	Sturgeon	FooDB	DTU
Animal	Not Available	Thunnus	FooDB	DTU
Animal	Not Available	Turbot	FooDB	DTU
Animal	Not Available	Whitefish	FooDB	DTU
Animal	Not Available	Whiting	FooDB	DTU
Animal	Not Available	Yellowfin tuna	FooDB	34893796
Plant	Not Available	Alcoholic beverage	FooDB	34893796
Plant	Not Available	Allium	FooDB	DTU
Plant	Not Available	Almond	FooDB	DTU
Plant	Not Available	Amaranth	FooDB	34893796
Plant	Not Available	Arabica coffee	FooDB	DTU
Plant	Not Available	Beer	FooDB	DTU
Plant	Not Available	Black salsify	FooDB	DTU
Plant	Not Available	Black walnut	FooDB	DTU
Plant	Not Available	Brandy	FooDB	DTU
Plant	Not Available	Broccoli	FooDB	DTU
Plant	Not Available	Brussel sprouts	FooDB	DTU
Plant	Not Available	Cassava	FooDB	DTU
Plant	Not Available	Cauliflower	FooDB	DTU
Plant	Not Available	Chanterelle	FooDB	DTU
Plant	Not Available	Cherimoya	FooDB	DTU
Plant	Not Available	Chervil	FooDB	DTU
Plant	Not Available	Chicory	FooDB	DTU
Plant	Not Available	Chinese cabbage	FooDB	DTU
Plant	Not Available	Chives	FooDB	DTU
Plant	Not Available	Cinnamon	FooDB	DTU
Plant	Not Available	Common cabbage	FooDB	DTU
Plant	Not Available	Common mushroom	FooDB	DTU
Plant	Not Available	Common pea	FooDB	DTU
Plant	Not Available	Dill	FooDB	DTU
Plant	Not Available	Endive	FooDB	DTU
Plant	Not Available	French plantain	FooDB	DTU
Plant	Not Available	Garden cress	FooDB	DTU
Plant	Not Available	Garden rhubarb	FooDB	DTU
Plant	Not Available	Garlic	FooDB	DTU
Plant	Not Available	Globe artichoke	FooDB	DTU
Plant	Not Available	Horseradish	FooDB	DTU
Plant	Not Available	Jerusalem artichoke	FooDB	DTU
Plant	Not Available	Kale	FooDB	DTU
Plant	Not Available	Kohlrabi	FooDB	DTU
Plant	Not Available	Lentils	FooDB	DTU
Plant	Not Available	Lettuce	FooDB	DTU
Plant	Not Available	Loquat	FooDB	DTU
Plant	Not Available	Nutmeg	FooDB	DTU
Plant	Not Available	Okra	FooDB	DTU
Plant	Not Available	Oyster mushroom	FooDB	DTU
Plant	Not Available	Pak choy	FooDB	DTU
Plant	Not Available	Palm hearts	FooDB	34893796
Plant	Not Available	Papaya	FooDB	DTU
Plant	Not Available	Parsley	FooDB	DTU
Plant	Not Available	Parsnip	FooDB	DTU
Plant	Not Available	Peanut	FooDB	34893796
Plant	Not Available	Pepper (spice)	FooDB	DTU
Plant	Not Available	Potato	FooDB	DTU
Plant	Not Available	Quinoa	FooDB	34893796
Plant	Not Available	Red wine	FooDB	DTU
Plant	Not Available	Rice	FooDB	34893796
Plant	Not Available	Robusta coffee	FooDB	DTU
Plant	Not Available	Romaine lettuce	FooDB	DTU
Plant	Not Available	Rose wine	FooDB	DTU
Plant	Not Available	Round kumquat	FooDB	DTU
Plant	Not Available	Savoy cabbage	FooDB	DTU
Plant	Not Available	Sorrel	FooDB	DTU
Plant	Not Available	Soy bean	FooDB	DTU
Plant	Not Available	Spinach	FooDB	DTU
Plant	Not Available	Swede	FooDB	DTU
Plant	Not Available	Sweet potato	FooDB	DTU
Plant	Not Available	Swiss chard	FooDB	DTU
Plant	Not Available	Teff	FooDB	34893796
Plant	Not Available	Turnip	FooDB	DTU
Plant	Not Available	Watercress	FooDB	DTU
Plant	Not Available	Whisky	FooDB	DTU
Plant	Not Available	White cabbage	FooDB	DTU
Plant	Not Available	White wine	FooDB	DTU
Plant	Not Available	Wild celery	FooDB	DTU
Plant	Not Available	Wild leek	FooDB	DTU
Plant	Bark	Sea-buckthornberry	FooDB	DUKE
Plant	Bean	Common bean	FooDB	DTU
Plant	Bean sprout	Common bean	FooDB	DTU
Plant	Bean sprout	Mung bean	FooDB	DTU
Animal	Brain	Cow	FooDB	34893796
Plant	Bulb	Garden onion	FooDB	DUKE
Plant	Cocoa products	Cocoa bean	FooDB	DTU
Plant	Coffee	Arabica coffee	FooDB	DTU
Plant	Coffee	Robusta coffee	FooDB	DTU
Plant	Cotyledon	Cucumber	FooDB	DUKE
Plant	Cotyledon	Muskmelon	FooDB	DUKE
Animal	Egg	Anser	FooDB	DTU
Animal	Egg	Chicken	FooDB	DTU
Animal	Egg	Mallard duck	FooDB	DTU
Animal	Egg	Whitefish	FooDB	34893796
Animal	Fat	Anser	FooDB	DTU
Animal	Fat	Cow	FooDB	DTU
Animal	Fat	Domestic pig	FooDB	DTU
Animal	Fat	Wild boar	FooDB	DTU
Animal	Fillet	Blue whiting	FooDB	DTU
Animal	Fillet	Catfish	FooDB	DTU
Animal	Fillet	Common ling	FooDB	DTU
Animal	Fillet	Gadus (common cod)	FooDB	DTU
Animal	Fillet	Norway haddock	FooDB	DTU
Animal	Fillet	Pollock	FooDB	DTU
Animal	Fllet	Gadus (common cod)	FooDB	DTU
Plant	Flour	Arrowroot	FooDB	34893796
Plant	Flour	Carob	FooDB	34893796
Plant	Flour	Chickpea	FooDB	34893796
Plant	Flour	Peanut	FooDB	34893796
Plant	Flour	Potato	FooDB	DTU
Plant	Flour	Soy bean	FooDB	DTU
Plant	Flower	Capers	FooDB	DUKE
Plant	Fruit	Apple	FooDB	DTU
Plant	Fruit	Apricot	FooDB	DTU
Plant	Fruit	Avocado	FooDB	DTU
Plant	Fruit	Bilberry	FooDB	DTU
Plant	Fruit	Blackcurrant	FooDB	DTU
Plant	Fruit	Chayote	FooDB	DTU
Plant	Fruit	Coconut	FooDB	DTU
Plant	Fruit	Common bean	FooDB	DUKE
Plant	Fruit	Common pea	FooDB	DUKE
Plant	Fruit	Coriander	FooDB	DUKE
Plant	Fruit	Cucumber	FooDB	DTU
Plant	Fruit	Cucurbita	FooDB	DTU
Plant	Fruit	Date	FooDB	DTU
Plant	Fruit	Eggplant	FooDB	DTU
Plant	Fruit	Elderberry	FooDB	DTU
Plant	Fruit	European plum	FooDB	DTU
Plant	Fruit	Fig	FooDB	DTU
Plant	Fruit	Garden tomato	FooDB	DTU
Plant	Fruit	Garden tomato (var.)	FooDB	DUKE
Plant	Fruit	Gooseberry	FooDB	DTU
Plant	Fruit	Grape	FooDB	DTU
Plant	Fruit	Grapefruit	FooDB	DTU
Plant	Fruit	Green zucchini	FooDB	DTU
Plant	Fruit	Groundcherry	FooDB	DTU
Plant	Fruit	Guava	FooDB	DTU
Plant	Fruit	Kiwi	FooDB	DTU
Plant	Fruit	Lemon	FooDB	DTU
Plant	Fruit	Lichee	FooDB	DTU
Plant	Fruit	Lime	FooDB	DTU
Plant	Fruit	Lingonberry	FooDB	DTU
Plant	Fruit	Loganberry	FooDB	DTU
Plant	Fruit	Malus (crab apple)	FooDB	DTU
Plant	Fruit	Mandarin orange (clementine, tangerine)	FooDB	DTU
Plant	Fruit	Mango	FooDB	DTU
Plant	Fruit	Muskmelon	FooDB	DTU
Plant	Fruit	Nectarine	FooDB	DTU
Plant	Fruit	Olive	FooDB	DUKE
Plant	Fruit	Papaya	FooDB	DUKE
Plant	Fruit	Passion fruit	FooDB	DTU
Plant	Fruit	Peach	FooDB	DTU
Plant	Fruit	Pear	FooDB	DTU
Plant	Fruit	Pepper	FooDB	All-Creatures
Plant	Fruit	Pepper (c. frutescens)	FooDB	DUKE
Plant	Fruit	Persimmon	FooDB	DTU
Plant	Fruit	Pineapple	FooDB	DTU
Plant	Fruit	Pomegranate	FooDB	DTU
Plant	Fruit	Prickly pear	FooDB	DTU
Plant	Fruit	Prunus (cherry, plum)	FooDB	DTU
Plant	Fruit	Quince	FooDB	DTU
Plant	Fruit	Redcurrant	FooDB	DTU
Plant	Fruit	Rose hip	FooDB	DTU
Plant	Fruit	Sea-buckthornberry	FooDB	DUKE
Plant	Fruit	Sour cherry	FooDB	DUKE
Plant	Fruit	Star fruit	FooDB	DTU
Plant	Fruit	Strawberry	FooDB	DTU
Plant	Fruit	Strawberry guava	FooDB	DUKE
Plant	Fruit	Sunburst squash (pattypan squash)	FooDB	DTU
Plant	Fruit	Sweet orange	FooDB	DTU
Plant	Fruit	Tamarind	FooDB	DTU
Plant	Fruit	Towel gourd	FooDB	DUKE
Plant	Fruit	Vaccinium (blueberry, cranberry, huckleberry)	FooDB	DTU
Plant	Fruit	Watermelon	FooDB	DTU
Plant	Fruit	Wax gourd	FooDB	DUKE
Plant	Fruit	Winter squash	FooDB	DTU
Plant	Fruit	Yardlong bean	FooDB	DUKE
Animal	Hand	Pig	FooDB	DTU
Animal	Hand with rind	Pig	FooDB	DTU
Animal	Heart	Chicken	FooDB	DTU
Animal	Heart	Cow	FooDB	DTU
Animal	Heart	Pig	FooDB	DTU
Animal	Hind leg without rind	Pig	FooDB	DTU
Plant	Juice	American cranberry	FooDB	34893796
Plant	Juice	Blackcurrant	FooDB	DTU
Plant	Juice	Elderberry	FooDB	DTU
Plant	Juice	Grape	FooDB	DTU
Plant	Juice	Lemon	FooDB	DTU
Plant	Juice	Prunus (cherry, plum)	FooDB	DTU
Plant	Juice	Strawberry	FooDB	DTU
Animal	Kidney	Cow	FooDB	DTU
Animal	Kidney	Pig	FooDB	DTU
Plant	Leaves	Brussel sprouts	FooDB	DUKE
Plant	Leaves	Cabbage	FooDB	DUKE
Plant	Leaves	Celery leaves	FooDB	DTU
Plant	Leaves	Chicory	FooDB	DUKE
Plant	Leaves	Chives	FooDB	DUKE
Plant	Leaves	Coriander	FooDB	DTU
Plant	Leaves	Dandelion	FooDB	DTU
Plant	Leaves	Endive	FooDB	DUKE
Plant	Leaves	Garden cress	FooDB	DUKE
Plant	Leaves	Jute	FooDB	DUKE
Plant	Leaves	Lettuce	FooDB	DUKE
Plant	Leaves	New zealand spinach	FooDB	DUKE
Plant	Leaves	Tea	FooDB	DTU
Plant	Leaves	White cabbage	FooDB	DUKE
Plant	Leaves	Winged bean	FooDB	DUKE
Animal	Leg	Cow	FooDB	34893796
Animal	Leg	True frog	FooDB	DTU
Animal	Leg meat	Pig	FooDB	DTU
Animal	Leg with knuckle	Pig	FooDB	DTU
Animal	Liver	Chicken	FooDB	DTU
Animal	Liver	Cow	FooDB	DTU
Animal	Liver	Duck	FooDB	DTU
Animal	Liver	Gadus (common cod)	FooDB	DTU
Animal	Liver	Goose	FooDB	DTU
Animal	Liver	Pig	FooDB	DTU
Animal	Lung	Cow	FooDB	34893796
Animal	Meat and skin	Chicken	FooDB	DTU
Animal	Meat and skin	Duck	FooDB	DTU
Animal	Meat and skin	Goose	FooDB	DTU
Animal	Meat and skin	Pig	FooDB	DTU
Animal	Meat and skin	Turkey	FooDB	DTU
Animal	Milk	Cow	FooDB	11754544
Animal	Milk	Domestic goat	FooDB	DTU
Animal	Milk	Human	FooDB	DTU
Animal	Neck	Pig	FooDB	DTU
Plant	Nut	Brazil nut	FooDB	DTU
Plant	Nut	Chestnut	FooDB	DTU
Plant	Nut	Hazelnut	FooDB	DTU
Plant	Nut	Peanut	FooDB	DTU
Plant	Nut	Pecan nut	FooDB	DTU
Plant	Nut	Pine nut	FooDB	DTU
Plant	Nut	Pistachio	FooDB	DTU
Animal	Oil	Gadus (common cod)	FooDB	DTU
Animal	Oil	Haddock	FooDB	DTU
Plant	Oil	Coconut	FooDB	DTU
Plant	Oil	Cottonseed	FooDB	DTU
Plant	Oil	Flaxseed	FooDB	DTU
Plant	Oil	Oil palm	FooDB	DTU
Plant	Oil	Olive	FooDB	DTU
Plant	Oil	Peanut	FooDB	DTU
Plant	Oil	Rape	FooDB	DTU
Plant	Oil	Safflower	FooDB	DTU
Plant	Oil	Sesame	FooDB	DTU
Plant	Oil	Soy bean	FooDB	DTU
Plant	Oil	Sunflower	FooDB	DTU
Plant	Oil	Thistle	FooDB	DTU
Plant	Oil	Walnut	FooDB	DTU
Animal	Pancreas	Cow	FooDB	34893796
Plant	Peel	Lemon	FooDB	DTU
Plant	Plant	Common oregano	FooDB	DUKE
Plant	Plant	Spinach	FooDB	DUKE
Plant	Plant	Taro	FooDB	DUKE
Plant	Powder	Garlic	FooDB	DTU
Plant	Powder	Rose hip	FooDB	DTU
Plant	Rhizome	Sacred lotus	FooDB	DUKE
Animal	Rib	Cow	FooDB	34893796
Animal	Rib	Pig	FooDB	DTU
Animal	Roe	Gadus (common cod)	FooDB	DTU
Plant	Root	Carrot	FooDB	DTU
Plant	Root	Cassava	FooDB	DUKE
Plant	Root	Chicory	FooDB	DUKE
Plant	Root	Daikon radish	FooDB	DTU
Plant	Root	Fennel	FooDB	DTU
Plant	Root	Ginger	FooDB	DTU
Plant	Root	Horseradish	FooDB	DTU
Plant	Root	Mountain yam	FooDB	DUKE
Plant	Root	Parsley	FooDB	DTU
Plant	Root	Parsnip	FooDB	DUKE
Plant	Root	Radish	FooDB	DUKE
Plant	Root	Red beetroot	FooDB	DTU
Plant	Root	Sweet potato	FooDB	DUKE
Plant	Root	Taro	FooDB	DUKE
Plant	Root	Wild carrot	FooDB	DUKE
Plant	Seed	Adzuki bean	FooDB	DTU
Plant	Seed	Alfalfa	FooDB	DTU
Plant	Seed	Almond	FooDB	DUKE
Plant	Seed	Arabica coffee	FooDB	DUKE
Plant	Seed	Bitter gourd	FooDB	DUKE
Plant	Seed	Black-eyed pea	FooDB	34893796
Plant	Seed	Brazil nut	FooDB	DUKE
Plant	Seed	Breadfruit	FooDB	DUKE
Plant	Seed	Broad bean	FooDB	DUKE
Plant	Seed	Butternut	FooDB	DUKE
Plant	Seed	Capers	FooDB	DUKE
Plant	Seed	Caraway	FooDB	DUKE
Plant	Seed	Cardamom	FooDB	DUKE
Plant	Seed	Carrot	FooDB	DUKE
Plant	Seed	Cashew nut	FooDB	DUKE
Plant	Seed	Catjang pea	FooDB	34893796
Plant	Seed	Chickpea	FooDB	DTU
Plant	Seed	Coconut	FooDB	DUKE
Plant	Seed	Colorado pinyon	FooDB	DUKE
Plant	Seed	Common bean	FooDB	DTU
Plant	Seed	Common grape	FooDB	DUKE
Plant	Seed	Common hazelnut	FooDB	DUKE
Plant	Seed	Common pea	FooDB	DTU
Plant	Seed	Common walnut	FooDB	DUKE
Plant	Seed	Coriander	FooDB	DTU
Plant	Seed	Cottonseed	FooDB	DUKE
Plant	Seed	Cucumber	FooDB	DUKE
Plant	Seed	Date	FooDB	DUKE
Plant	Seed	Dill	FooDB	DUKE
Plant	Seed	European plum	FooDB	DUKE
Plant	Seed	Evening primrose	FooDB	DUKE
Plant	Seed	Fennel	FooDB	DTU
Plant	Seed	Fig	FooDB	DUKE
Plant	Seed	Flaxseed	FooDB	DTU
Plant	Seed	Garden cress	FooDB	DUKE
Plant	Seed	Ginkgo nuts	FooDB	DUKE
Plant	Seed	Gram bean	FooDB	DUKE
Plant	Seed	Horseradish tree	FooDB	DUKE
Plant	Seed	Hyacinth bean	FooDB	DUKE
Plant	Seed	Jute	FooDB	DUKE
Plant	Seed	Lentils	FooDB	DUKE
Plant	Seed	Lima bean	FooDB	DUKE
Plant	Seed	Macadamia nut	FooDB	DUKE
Plant	Seed	Moth bean	FooDB	DUKE
Plant	Seed	Mung bean	FooDB	DTU
Plant	Seed	Muskmelon	FooDB	DUKE
Plant	Seed	Papaya	FooDB	DUKE
Plant	Seed	Passion fruit	FooDB	DUKE
Plant	Seed	Peanut	FooDB	DUKE
Plant	Seed	Pigeon pea	FooDB	DUKE
Plant	Seed	Pistachio	FooDB	DUKE
Plant	Seed	Poppy	FooDB	DTU
Plant	Seed	Purslane	FooDB	DUKE
Plant	Seed	Safflower	FooDB	DUKE
Plant	Seed	Sea-buckthornberry	FooDB	DUKE
Plant	Seed	Sesame	FooDB	DTU
Plant	Seed	Sour cherry	FooDB	DUKE
Plant	Seed	Soy bean	FooDB	DTU
Plant	Seed	Summer savory	FooDB	DUKE
Plant	Seed	Sunburst squash (pattypan squash)	FooDB	34893796
Plant	Seed	Sunflower	FooDB	DTU
Plant	Seed	Towel gourd	FooDB	DUKE
Plant	Seed	Watermelon	FooDB	DUKE
Plant	Seed	White lupine	FooDB	DUKE
Plant	Seed	White mustard	FooDB	DUKE
Plant	Seed	Wild carrot	FooDB	DUKE
Plant	Seed	Wild celery	FooDB	DUKE
Plant	Seed	Winged bean	FooDB	DUKE
Plant	Seed	Winter squash	FooDB	DUKE
Plant	Seed	Yardlong bean	FooDB	DUKE
Plant	Seed	Yellow pond-lily	FooDB	34893796
Plant	Seed oil	Grape	FooDB	DTU
Plant	Shoot	Asparagus	FooDB	DTU
Plant	Shoot	Bamboo shoots	FooDB	DTU
Plant	Shoot	Celeriac	FooDB	DTU
Animal	Shoulder	Cow	FooDB	34893796
Animal	Shoulder	Pig	FooDB	DTU
Animal	Skin	Pig	FooDB	34893796
Animal	Spleen	Cow	FooDB	34893796
Plant	Sprout	Soy bean	FooDB	DTU
Plant	Sprout seedling	Common bean	FooDB	DUKE
Plant	Sprout seedling	Lentils	FooDB	DUKE
Plant	Sprout seedling	Mung bean	FooDB	DUKE
Plant	Stem	Kohlrabi	FooDB	DUKE
Animal	Suet	Cow	FooDB	34893796
Animal	Thymus	Cow	FooDB	DTU
Animal	Thymus	Sheep (mutton, lamb)	FooDB	DTU
Animal	Tongue	Cow	FooDB	DTU
Animal	Tongue	Pig	FooDB	DTU
Animal	Tripe	Cow	FooDB	34893796
Plant	Tuber	Potato	FooDB	DUKE
Plant	Tuber	Winged bean	FooDB	DUKE
Plant	Tuber	Yam	FooDB	DTU
Animal	Meat	See All	FooDB	34893796

Source Type	Source Sub-type	Source Name	Data Source	Reference
Animal	Meat	Beefalo	FooDB	34893796
Animal	Meat	Chicken	FooDB	DTU
Animal	Meat	Cow	FooDB	DTU
Animal	Meat	Crab	FooDB	DTU
Animal	Meat	Deer	FooDB	34893796
Animal	Meat	Domestic goat	FooDB	34893796
Animal	Meat	Duck	FooDB	DTU
Animal	Meat	Goose	FooDB	DTU
Animal	Meat	Pig	FooDB	DTU
Animal	Meat	Rabbit	FooDB	DTU
Animal	Meat	Rock ptarmigan	FooDB	DTU
Animal	Meat	Sheep (mutton, lamb)	FooDB	DTU
Animal	Meat	Squab	FooDB	DTU
Animal	Meat	Turkey	FooDB	DTU

Other Exposures

Source Type	Data Source	Reference
General Exposome	U.S. Environmental Protection Agency	CompTox
Drugs - Antimicrobial	U.S. Environmental Protection Agency	CompTox
Cosmetics	U.S. Environmental Protection Agency	CompTox
Domestics	U.S. Environmental Protection Agency	CompTox
Domestics	U.S. Environmental Protection Agency	CompTox
Cosmetics	U.S. Environmental Protection Agency	CompTox
Food Additive	U.S. Food and Drug Administration	FDA

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB
Human Blood	Detected and Quantified	57				uM	Adult (>18 years old)	Both	Normal	HMDB	2000815
Human Blood	Detected and Quantified	60				uM	Adult (>18 years old)	Both	Normal	HMDB	2000815
Human Blood	Detected and Quantified	73				uM	Adult (>18 years old)	Both	Normal	HMDB	2000815
Human Blood	Detected and Quantified	78				uM	Adult (>18 years old)	Both	Normal	HMDB	2000815
Human Blood	Detected and Quantified	232				uM	Adult (>18 years old)	Both	Normal	HMDB	2000815
Human Blood	Detected and Quantified	261				uM	Adult (>18 years old)	Both	Normal	HMDB	2000815
Human Urine	Detected and Quantified			0	4.1	umol/mmol creatinine	Infant (0-1 year old)	Male	Normal	HMDB	31963255
Human Urine	Detected and Quantified			0	6.5	umol/mmol creatinine	Infant (0-1 year old)	Male	Normal	HMDB	31963255
Human Urine	Detected and Quantified			0	6.61	umol/mmol creatinine	Infant (0-1 year old)	Female	Normal	HMDB	31963255
Human Urine	Detected and Quantified			0	9.75	umol/mmol creatinine	Infant (0-1 year old)	Female	Normal	HMDB	31963255
Human Urine	Detected and Quantified			0.32	0.82	umol/mmol creatinine	Adult (>18 years old)	Female	Normal	HMDB	27012787
Human Urine	Detected and Quantified			0.35	0.50	umol/mmol creatinine	Adult (>18 years old)	Male	Normal	HMDB	27012787
Human Cerebrospinal fluid (csf)	Detected and Quantified	10.0	10.0			uM	Adult (>18 years old)	Not Specified	Normal	HMDB	8412012
Human Urine	Detected and Quantified	2.9		1.6	6.6	umol/mmol creatinine	Adult (>18 years old)	Both	Normal	HMDB	2702744
Human Blood	Detected and Quantified	22.1	0.035			uM	Adult (>18 years old)	Both	Normal	HMDB	20671299
Human Urine	Detected and Quantified	3.36	2.82			umol/mmol creatinine	Adult (>18 years old)	Both		HMDB	9439441
Human Urine	Detected and Quantified	3.9		2.3	7.7	umol/mmol creatinine	Adult (>18 years old)	Both	Normal	HMDB	24023812
Human Blood	Detected and Quantified	41.119	5.521			uM	Adult (>18 years old)	Both	Normal	HMDB	18953024
Human Blood	Detected and Quantified	41.119	5.521			uM	Adult (>18 years old)	Both	Normal	HMDB	21359215
Human Feces	Detected and Quantified	44.995	75.226			nmol/g wet feces	Not Specified	Not Specified	Normal	HMDB	20669995
Human Blood	Detected and Quantified	460.494	31.637			uM	Adult (>18 years old)	Male	Normal	HMDB	17069347
Human Blood	Detected and Quantified	460.494	35.152			uM	Adult (>18 years old)	Male	Normal	HMDB	17069347
Human Blood	Detected and Quantified	464.00907	35.152			uM	Adult (>18 years old)	Male	Normal	HMDB	17069347
Human Blood	Detected and Quantified	467.524	38.667			uM	Adult (>18 years old)	Male	Normal	HMDB	17069347
Human Blood	Detected and Quantified	48.8	21			uM	Adult (>18 years old)	Both	Normal	HMDB	21359215
Human Blood	Detected and Quantified	585.741	101.871			uM	Adult (>18 years old)	Female	Normal	HMDB	9368807
Human Blood	Detected and Quantified	707.790	164.407			uM	Adult (>18 years old)	Both	Normal	HMDB	17313719
Human Feces	Detected and Quantified	71.429	129.114			nmol/g wet feces	Not Specified	Not Specified	Normal	HMDB	19573517
Human Blood	Detected and Quantified	770	110			uM	Adult (>18 years old)	Male	Normal	HMDB	14608088
Human Blood	Detected and Quantified	830	160			uM	Adult (>18 years old)	Female	Normal	HMDB	14608088
Human Blood	Detected and Quantified	85		31	470	uM	Adult (>18 years old)	Both	Normal	HMDB	8412012
Human Urine	Detected and Quantified	26.428	22.351			umol/mmol creatinine	Children (1 - 13 years old)	Not Specified	Eosinophilic esophagitis	HMDB	Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work)
Human Urine	Detected and Quantified	18.703	7.698			umol/mmol creatinine	Children (1 - 13 years old)	Not Specified	Normal	HMDB	Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work)
Human Urine	Detected and Quantified	0.10	0.03			umol/mmol creatinine	Adult (>18 years old)	Both	Normal	HMDB	Geigy Scientific Tables, 8th Rev edition, pp. 130. Edited by C. Lentner, West Cadwell, N.J.: Medical education Div., Ciba-Geigy Corp. Basel, Switzerland c1981-1992.
Human Blood	Detected and Quantified			7.90	13.5	uM	Adult (>18 years old)	Female	Normal	HMDB	Geigy Scientific Tables, 8th Rev edition, pp. 130. Edited by C. Lentner, West Cadwell, N.J.: Medical education Div., Ciba-Geigy Corp. Basel, Switzerland c1981-1992.
Human Blood	Detected and Quantified			8.70	13.3	uM	Adult (>18 years old)	Male	Normal	HMDB	Geigy Scientific Tables, 8th Rev edition, pp. 130. Edited by C. Lentner, West Cadwell, N.J.: Medical education Div., Ciba-Geigy Corp. Basel, Switzerland c1981-1992.
Human Saliva	Detected and Quantified	6.88	1.23			uM	Adult (>18 years old)	Both	Normal	HMDB	https://doi.org/10.1007/s11306-015-0840-5
Human Adipose tissue	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Brain	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Epidermis	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Erythrocyte	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Fibroblasts	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Intestine	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Neuron	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Placenta	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Platelet	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Prostate	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Skeletal muscle	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Urine	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	24023812
Human Urine	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	9439441
Human Saliva	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	20809147
Human Saliva	Detected but not Quantified						Adult (>18 years old)	Not Specified	Normal	HMDB	24421258
Human Saliva	Detected but not Quantified						Adult (>18 years old)	Male	Normal	HMDB	1268322
Human Feces	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	19573517
Human Feces	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	20669995
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	24029555
Human Blood	Detected but not Quantified						Adult (>18 years old)	Female	Normal	HMDB	22061338
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	19636438
Human Feces	Detected but not Quantified						Children (1-13 years old)	Both	Normal	HMDB	19636438
Human Blood	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	22024767
Human Blood	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	22007635
Human Sweat	Detected but not Quantified						Adult	Both	Normal	HMDB	26755145
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	27543620
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	25037050
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	29808030
Human Urine	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	32966057
Human Blood	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	32966057

External Links

HMDB ID

HMDB0000827

DrugBank ID

DB03193

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Wikipedia Link

METLIN ID

PubChem Compound

PDB ID

Not Available

ChEBI ID

28842

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

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Neoptolemos JP, Thomas BS: Erythrocyte membrane stearic acid: oleic acid ratios in colorectal cancer using tube capillary column gas liquid chromatography. Ann Clin Biochem. 1990 Jan;27 ( Pt 1):38-43. doi: 10.1177/000456329002700108. [PubMed:2310156 ]
Sanjurjo P, Rodriguez-Alarcon J, Rodriguez-Soriano J: Plasma fatty acid composition during the first week of life following feeding with human milk or formula. Acta Paediatr Scand. 1988 Mar;77(2):202-6. doi: 10.1111/j.1651-2227.1988.tb10630.x. [PubMed:3354331 ]
Hoffmann GF, Meier-Augenstein W, Stockler S, Surtees R, Rating D, Nyhan WL: Physiology and pathophysiology of organic acids in cerebrospinal fluid. J Inherit Metab Dis. 1993;16(4):648-69. doi: 10.1007/BF00711898. [PubMed:8412012 ]
Turpeinen AM, Wubert J, Aro A, Lorenz R, Mutanen M: Similar effects of diets rich in stearic acid or trans-fatty acids on platelet function and endothelial prostacyclin production in humans. Arterioscler Thromb Vasc Biol. 1998 Feb;18(2):316-22. doi: 10.1161/01.atv.18.2.316. [PubMed:9484999 ]
Diani F, Cacco M, Molinaroli A, Cerruti G, Meloncelli C, Turinetto A: [Fatty acid composition of the cervical mucus obtained during ovulation and at the term of pregnancy]. Minerva Ginecol. 1998 Oct;50(10):405-10. [PubMed:9866950 ]
Crocker I, Lawson N, Daniels I, Baker P, Fletcher J: Significance of fatty acids in pregnancy-induced immunosuppression. Clin Diagn Lab Immunol. 1999 Jul;6(4):587-93. doi: 10.1128/CDLI.6.4.587-593.1999. [PubMed:10391868 ]
Daubresse JC: [Atherosclerosis and nutrition]. Rev Med Brux. 2000 Sep;21(4):A359-62. [PubMed:11068494 ]
Kelly FD, Sinclair AJ, Mann NJ, Turner AH, Abedin L, Li D: A stearic acid-rich diet improves thrombogenic and atherogenic risk factor profiles in healthy males. Eur J Clin Nutr. 2001 Feb;55(2):88-96. doi: 10.1038/sj.ejcn.1601122. [PubMed:11305631 ]
Musial W, Kubis A: Preliminary assessment of alginic acid as a factor buffering triethanolamine interacting with artificial skin sebum. Eur J Pharm Biopharm. 2003 Mar;55(2):237-40. doi: 10.1016/s0939-6411(02)00195-9. [PubMed:12637103 ]
Katsuta Y, Iida T, Inomata S, Denda M: Unsaturated fatty acids induce calcium influx into keratinocytes and cause abnormal differentiation of epidermis. J Invest Dermatol. 2005 May;124(5):1008-13. doi: 10.1111/j.0022-202X.2005.23682.x. [PubMed:15854043 ]
Hoppu U, Rinne M, Lampi AM, Isolauri E: Breast milk fatty acid composition is associated with development of atopic dermatitis in the infant. J Pediatr Gastroenterol Nutr. 2005 Sep;41(3):335-8. doi: 10.1097/01.mpg.0000168992.44428.fa. [PubMed:16131990 ]
Sampath H, Ntambi JM: The fate and intermediary metabolism of stearic acid. Lipids. 2005 Dec;40(12):1187-91. doi: 10.1007/s11745-005-1484-z. [PubMed:16477801 ]
Kazmierczak SC, Gurachevsky A, Matthes G, Muravsky V: Electron spin resonance spectroscopy of serum albumin: a novel new test for cancer diagnosis and monitoring. Clin Chem. 2006 Nov;52(11):2129-34. doi: 10.1373/clinchem.2006.073148. Epub 2006 Sep 21. [PubMed:16990414 ]
Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]

Showing metabocard for Stearic acid (MMDBc0000156)

MOL for #<Metabolite:0x00007f923a10b250>

3D MOL for #<Metabolite:0x00007f923a10b250>

3D SDF for #<Metabolite:0x00007f923a10b250>

3D-SDF for #<Metabolite:0x00007f923a10b250>

PDB for #<Metabolite:0x00007f923a10b250>

3D PDB for #<Metabolite:0x00007f923a10b250>

SMILES for #<Metabolite:0x00007f923a10b250>

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Structure for #<Metabolite:0x00007f923a10b250>

3D Structure for #<Metabolite:0x00007f923a10b250>