MiMeDB: Showing metabocard for Heptadecanoic acid (MMDBc0000587)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2020-12-10 18:50:33 UTC

Update Date

2024-10-15 21:42:39 UTC

Metabolite ID

MMDBc0000587

Metabolite Identification

Common Name

Heptadecanoic acid

Description

Heptadecanoic acid is a fatty acid of exogenous (primarily ruminant) origin. Many "odd" length long chain amino acids are derived from the consumption of dairy fats (milk and meat). Heptadecanoic acid constitutes 0.61% of milk fat and 0.83% of ruminant meat fat. The content of heptadecanoic acid in the subcutaneous adipose tissue of humans appears to be a good biological marker of long-term milk fat intake in free-living individuals in populations with high consumption of dairy products. (PMID 9701185 ).

Structure

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

HMDB0002259
     RDKit          3D
Heptadecanoic acid
 53 52  0  0  0  0  0  0  0  0999 V2000
   -6.1451    0.0360    2.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3822    0.8296    0.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4732    0.0701   -0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4184   -0.8287   -0.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0776   -0.2610   -1.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4007    0.2443    0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0069    0.7869   -0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.2303   -0.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2610    0.5035   -0.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2966   -0.4192   -1.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776    0.3409   -1.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1489    0.9032   -0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4758   -0.1288    0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4898   -1.1401    0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7901   -0.5286   -0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4987    0.2189    0.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8479   -0.6239    1.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6169   -1.8545    1.9909 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4737   -0.0244    3.0376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0694   -0.4088    2.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4109   -0.7921    1.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7747    0.7576    2.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9010    1.8087    0.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5079    1.1893    1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7370    0.8582   -1.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4561   -0.5427   -0.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7772   -1.4325   -1.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3364   -1.6459   -0.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4275   -0.9519   -1.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2449    0.5918   -1.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9348    1.0749    0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2725   -0.5223    0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5901    1.1064    0.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1216    1.6827   -0.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8406   -1.0379   -0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4105   -0.7097   -1.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6009    0.7584    0.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0666    1.3866   -1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9951   -0.7985   -2.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4866   -1.2413   -0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3812    1.1891   -2.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3045   -0.3538   -2.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4444    1.6241    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0446    1.5039   -0.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8079    0.4062    1.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5505   -0.6851    0.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009   -1.6723   -0.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6320   -1.8894    0.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4773   -1.3839   -0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7327    0.0765   -1.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9341    1.1427    1.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4559    0.6162    0.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3967    0.4008    2.9595 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  2  0
 17 19  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 19 53  1  0
M  END


  Mrv1652309272007412D          

 19 18  0  0  0  0            999 V2000
   21.3322    5.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6177    4.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9035    5.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1890    4.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4745    5.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7600    4.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0458    5.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3312    4.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6168    5.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9023    4.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1880    5.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4734    4.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7590    5.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0447    4.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3301    5.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6157    4.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9013    5.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1869    4.8912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9013    6.1287    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
 17 19  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000587

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19)

> <INCHI_KEY>
KEMQGTRYUADPNZ-UHFFFAOYSA-N

> <FORMULA>
C17H34O2

> <MOLECULAR_WEIGHT>
270.4507

> <EXACT_MASS>
270.255880332

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
36.485590462915404

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
heptadecanoic acid

> <ALOGPS_LOGP>
7.66

> <JCHEM_LOGP>
6.701151442666667

> <ALOGPS_LOGS>
-6.25

> <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>
81.68459999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.51e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptadecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0002259
     RDKit          3D
Heptadecanoic acid
 53 52  0  0  0  0  0  0  0  0999 V2000
   -6.1451    0.0360    2.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3822    0.8296    0.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4732    0.0701   -0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4184   -0.8287   -0.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0776   -0.2610   -1.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4007    0.2443    0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0069    0.7869   -0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.2303   -0.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2610    0.5035   -0.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2966   -0.4192   -1.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776    0.3409   -1.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1489    0.9032   -0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4758   -0.1288    0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4898   -1.1401    0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7901   -0.5286   -0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4987    0.2189    0.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8479   -0.6239    1.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6169   -1.8545    1.9909 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4737   -0.0244    3.0376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0694   -0.4088    2.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4109   -0.7921    1.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7747    0.7576    2.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9010    1.8087    0.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5079    1.1893    1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7370    0.8582   -1.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4561   -0.5427   -0.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7772   -1.4325   -1.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3364   -1.6459   -0.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4275   -0.9519   -1.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2449    0.5918   -1.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9348    1.0749    0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2725   -0.5223    0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5901    1.1064    0.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1216    1.6827   -0.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8406   -1.0379   -0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4105   -0.7097   -1.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6009    0.7584    0.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0666    1.3866   -1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9951   -0.7985   -2.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4866   -1.2413   -0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3812    1.1891   -2.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3045   -0.3538   -2.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4444    1.6241    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0446    1.5039   -0.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8079    0.4062    1.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5505   -0.6851    0.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009   -1.6723   -0.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6320   -1.8894    0.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4773   -1.3839   -0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7327    0.0765   -1.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9341    1.1427    1.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4559    0.6162    0.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3967    0.4008    2.9595 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  2  0
 17 19  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 19 53  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      39.820   9.900   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      38.486   9.130   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      37.153   9.900   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      35.820   9.130   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      34.486   9.900   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      33.152   9.130   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      31.819   9.900   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      30.485   9.130   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      29.151   9.900   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      27.818   9.130   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.484   9.900   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.150   9.130   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      23.817   9.900   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.483   9.130   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.150   9.900   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      19.816   9.130   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.482   9.900   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      17.149   9.130   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      18.482  11.440   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   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   36    0
END

COMPND    HMDB0002259
HETATM    1  C1  UNL     1      -6.145   0.036   2.128  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.382   0.830   0.879  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.473   0.070  -0.376  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.418  -0.829  -0.834  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.078  -0.261  -1.083  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.401   0.244   0.125  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.007   0.787  -0.157  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.072  -0.230  -0.738  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.261   0.504  -0.945  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.297  -0.419  -1.531  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.578   0.341  -1.715  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.149   0.903  -0.459  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.476  -0.129   0.575  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.490  -1.140   0.093  1.00  0.00           C  
HETATM   15  C15 UNL     1       5.790  -0.529  -0.291  1.00  0.00           C  
HETATM   16  C16 UNL     1       6.499   0.219   0.799  1.00  0.00           C  
HETATM   17  C17 UNL     1       6.848  -0.624   1.941  1.00  0.00           C  
HETATM   18  O1  UNL     1       6.617  -1.854   1.991  1.00  0.00           O  
HETATM   19  O2  UNL     1       7.474  -0.024   3.038  1.00  0.00           O  
HETATM   20  H1  UNL     1      -7.069  -0.409   2.551  1.00  0.00           H  
HETATM   21  H2  UNL     1      -5.411  -0.792   1.977  1.00  0.00           H  
HETATM   22  H3  UNL     1      -5.775   0.758   2.913  1.00  0.00           H  
HETATM   23  H4  UNL     1      -5.901   1.809   0.810  1.00  0.00           H  
HETATM   24  H5  UNL     1      -7.508   1.189   1.040  1.00  0.00           H  
HETATM   25  H6  UNL     1      -6.737   0.858  -1.181  1.00  0.00           H  
HETATM   26  H7  UNL     1      -7.456  -0.543  -0.402  1.00  0.00           H  
HETATM   27  H8  UNL     1      -5.777  -1.433  -1.741  1.00  0.00           H  
HETATM   28  H9  UNL     1      -5.336  -1.646  -0.015  1.00  0.00           H  
HETATM   29  H10 UNL     1      -3.427  -0.952  -1.693  1.00  0.00           H  
HETATM   30  H11 UNL     1      -4.245   0.592  -1.832  1.00  0.00           H  
HETATM   31  H12 UNL     1      -3.935   1.075   0.585  1.00  0.00           H  
HETATM   32  H13 UNL     1      -3.273  -0.522   0.927  1.00  0.00           H  
HETATM   33  H14 UNL     1      -1.590   1.106   0.819  1.00  0.00           H  
HETATM   34  H15 UNL     1      -2.122   1.683  -0.780  1.00  0.00           H  
HETATM   35  H16 UNL     1      -0.841  -1.038  -0.013  1.00  0.00           H  
HETATM   36  H17 UNL     1      -1.410  -0.710  -1.657  1.00  0.00           H  
HETATM   37  H18 UNL     1       0.601   0.758   0.093  1.00  0.00           H  
HETATM   38  H19 UNL     1       0.067   1.387  -1.565  1.00  0.00           H  
HETATM   39  H20 UNL     1       0.995  -0.799  -2.531  1.00  0.00           H  
HETATM   40  H21 UNL     1       1.487  -1.241  -0.820  1.00  0.00           H  
HETATM   41  H22 UNL     1       2.381   1.189  -2.409  1.00  0.00           H  
HETATM   42  H23 UNL     1       3.305  -0.354  -2.191  1.00  0.00           H  
HETATM   43  H24 UNL     1       2.444   1.624   0.002  1.00  0.00           H  
HETATM   44  H25 UNL     1       4.045   1.504  -0.743  1.00  0.00           H  
HETATM   45  H26 UNL     1       3.808   0.406   1.491  1.00  0.00           H  
HETATM   46  H27 UNL     1       2.551  -0.685   0.827  1.00  0.00           H  
HETATM   47  H28 UNL     1       4.001  -1.672  -0.757  1.00  0.00           H  
HETATM   48  H29 UNL     1       4.632  -1.889   0.873  1.00  0.00           H  
HETATM   49  H30 UNL     1       6.477  -1.384  -0.565  1.00  0.00           H  
HETATM   50  H31 UNL     1       5.733   0.076  -1.222  1.00  0.00           H  
HETATM   51  H32 UNL     1       5.934   1.143   1.107  1.00  0.00           H  
HETATM   52  H33 UNL     1       7.456   0.616   0.380  1.00  0.00           H  
HETATM   53  H34 UNL     1       8.397   0.401   2.959  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3   23   24
CONECT    3    4   25   26
CONECT    4    5   27   28
CONECT    5    6   29   30
CONECT    6    7   31   32
CONECT    7    8   33   34
CONECT    8    9   35   36
CONECT    9   10   37   38
CONECT   10   11   39   40
CONECT   11   12   41   42
CONECT   12   13   43   44
CONECT   13   14   45   46
CONECT   14   15   47   48
CONECT   15   16   49   50
CONECT   16   17   51   52
CONECT   17   18   18   19
CONECT   19   53
END

HMDB0002259
     RDKit          3D
Heptadecanoic acid
 53 52  0  0  0  0  0  0  0  0999 V2000
   -6.1451    0.0360    2.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3822    0.8296    0.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4732    0.0701   -0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4184   -0.8287   -0.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0776   -0.2610   -1.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4007    0.2443    0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0069    0.7869   -0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.2303   -0.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2610    0.5035   -0.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2966   -0.4192   -1.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776    0.3409   -1.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1489    0.9032   -0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4758   -0.1288    0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4898   -1.1401    0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7901   -0.5286   -0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4987    0.2189    0.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8479   -0.6239    1.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6169   -1.8545    1.9909 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4737   -0.0244    3.0376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0694   -0.4088    2.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4109   -0.7921    1.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7747    0.7576    2.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9010    1.8087    0.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5079    1.1893    1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7370    0.8582   -1.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4561   -0.5427   -0.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7772   -1.4325   -1.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3364   -1.6459   -0.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4275   -0.9519   -1.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2449    0.5918   -1.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9348    1.0749    0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2725   -0.5223    0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5901    1.1064    0.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1216    1.6827   -0.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8406   -1.0379   -0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4105   -0.7097   -1.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6009    0.7584    0.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0666    1.3866   -1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9951   -0.7985   -2.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4866   -1.2413   -0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3812    1.1891   -2.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3045   -0.3538   -2.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4444    1.6241    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0446    1.5039   -0.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8079    0.4062    1.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5505   -0.6851    0.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009   -1.6723   -0.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6320   -1.8894    0.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4773   -1.3839   -0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7327    0.0765   -1.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9341    1.1427    1.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4559    0.6162    0.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3967    0.4008    2.9595 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  2  0
 17 19  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 19 53  1  0
M  END

Synonyms

Value	Source
17:0	ChEBI
C17:0	ChEBI
CH3-[CH2]15-COOH	ChEBI
Heptadecoic acid	ChEBI
Heptadecylic acid	ChEBI
Margaric acid	ChEBI
Margarinic acid	ChEBI
Margarinsaeure	ChEBI
N-Heptadecanoic acid	ChEBI
N-Heptadecoic acid	ChEBI
N-Heptadecylic acid	ChEBI
Heptadecoate	Generator
Heptadecylate	Generator
Margarate	Generator
Margarinate	Generator
N-Heptadecanoate	Generator
N-Heptadecoate	Generator
N-Heptadecylate	Generator
Heptadecanoate	Generator
Margaric acid, potassium salt	MeSH
Margaric acid, sodium salt	MeSH
Omega I-123 heptadecanoic acid	MeSH
Margaric acid, 1-(11)C-labeled	MeSH
Margaric acid, nickel (2+) salt	MeSH
Margaroate	HMDB
Margaroic acid	HMDB
Normal-heptadecanoate	HMDB
Normal-heptadecanoic acid	HMDB
FA(17:0)	HMDB
Heptadecanoic acid	MeSH

Molecular Formula

C₁₇H₃₄O₂

Average Mass

270.4507

Monoisotopic Mass

270.255880332

IUPAC Name

heptadecanoic acid

Traditional Name

heptadecanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19)

InChI Key

KEMQGTRYUADPNZ-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:32365 )
straight-chain saturated fatty acid (CHEBI:32365 )
Straight chain fatty acids (LMFA01010017 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.00015 g/L	ALOGPS
logP	7.66	ALOGPS
logP	6.7	ChemAxon
logS	-6.2	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	15	ChemAxon
Refractivity	81.68 m³·mol⁻¹	ChemAxon
Polarizability	36.49 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
Feces
Placenta
Prostate
Saliva
Skeletal Muscle
Urine

Tissue Locations

Adipose Tissue
Placenta
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
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
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
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

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0037588	PG(17:0/14:0)	Heptadecanoic acid	Unknown Protein		RHEA	34755880
MMDBr0037783	PG(17:0/16:0)	Heptadecanoic acid	Unknown Protein		RHEA	34755880
MMDBr0037859	PG(17:0/16:1(9Z))	Heptadecanoic acid	Unknown Protein		RHEA	34755880
MMDBr0037895	PG(17:0/17:0)	Heptadecanoic acid	Unknown Protein		RHEA	34755880
MMDBr0037949	PG(17:0/18:1(11Z))	Heptadecanoic acid	Unknown Protein		RHEA	34755880
MMDBr0038025	PG(17:0/19:0)	Heptadecanoic acid	Unknown Protein		RHEA	34755880
MMDBr0038316	PE(17:0/17:0)	Heptadecanoic acid	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0038320	PE(19:0/17:0)	Heptadecanoic acid	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0038322	PE(14:0/17:0)	Heptadecanoic acid	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0038324	PE(16:0/17:0)	Heptadecanoic acid	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0038327	PE(18:1(11Z)/17:0)	Heptadecanoic acid	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0038333	PE(16:1(9Z)/17:0)	Heptadecanoic acid	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0038955	Heptadecanoic acid	N-(Heptadecanoyl)-4R-hydroxysphinganine	Alkaline ceramidase YPC1	Hydrolysis	RHEA	34755880
MMDBr0039463	DG(17:0/16:1(9Z)/0:0)	Heptadecanoic acid	Carboxylesterase Culp1	Hydrolysis	RHEA	34755880

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria/Eubacteria	Firmicutes	2	Human ; Human feces; Human saliva; Human mucosa	Indirect association between microbiota composition and metabolites measured in host biospecimen
Eukaryota/Fungi	Ascomycota	2	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 wolffish	FooDB	DTU
Animal	Not Available	Burbot	FooDB	DTU
Animal	Not Available	Carp bream	FooDB	DTU
Animal	Not Available	Charr	FooDB	DTU
Animal	Not Available	Chicken	FooDB	DTU
Animal	Not Available	Clawed lobster	FooDB	DTU
Animal	Not Available	Clupeinae (herring, sardine, sprat)	FooDB	DTU
Animal	Not Available	Common dab	FooDB	DTU
Animal	Not Available	Common octopus	FooDB	DTU
Animal	Not Available	Crab	FooDB	DTU
Animal	Not Available	Crayfish	FooDB	DTU
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	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	Pacific ocean perch	FooDB	DTU
Animal	Not Available	Perciformes	FooDB	DTU
Animal	Not Available	Pikeperch	FooDB	DTU
Animal	Not Available	Pleuronectidae (dab, halibut, plaice)	FooDB	DTU
Animal	Not Available	Pollock	FooDB	DTU
Animal	Not Available	Rainbow trout	FooDB	DTU
Animal	Not Available	Salmonidae (salmon, trout)	FooDB	DTU
Animal	Not Available	Scombridae (bonito, mackerel, tuna)	FooDB	DTU
Animal	Not Available	Shrimp	FooDB	DTU
Animal	Not Available	Snail	FooDB	DTU
Animal	Not Available	Spiny dogfish	FooDB	DTU
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
Plant	Not Available	Allium	FooDB	DTU
Plant	Not Available	Almond	FooDB	DTU
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	Papaya	FooDB	DTU
Plant	Not Available	Parsley	FooDB	DTU
Plant	Not Available	Parsnip	FooDB	DTU
Plant	Not Available	Pepper (spice)	FooDB	DTU
Plant	Not Available	Potato	FooDB	DTU
Plant	Not Available	Red wine	FooDB	DTU
Plant	Not Available	Robusta coffee	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	Turnip	FooDB	DTU
Plant	Not Available	Watercress	FooDB	DTU
Plant	Not Available	Whisky	FooDB	DTU
Plant	Not Available	White wine	FooDB	DTU
Plant	Not Available	Wild celery	FooDB	DTU
Plant	Not Available	Wild leek	FooDB	DTU
Plant	Bean	Common bean	FooDB	DTU
Plant	Bean sprout	Common bean	FooDB	DTU
Plant	Bean sprout	Mung bean	FooDB	DTU
Plant	Cocoa products	Cocoa bean	FooDB	DTU
Plant	Coffee	Arabica coffee	FooDB	DTU
Plant	Coffee	Robusta coffee	FooDB	DTU
Animal	Egg	Anser	FooDB	DTU
Animal	Egg	Chicken	FooDB	DTU
Animal	Egg	Mallard duck	FooDB	DTU
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	Potato	FooDB	DTU
Plant	Flour	Soy bean	FooDB	DTU
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	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	Gooseberry	FooDB	DTU
Plant	Fruit	Grape	FooDB	DTU
Plant	Fruit	Grapefruit	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	Passion fruit	FooDB	DTU
Plant	Fruit	Peach	FooDB	DTU
Plant	Fruit	Pear	FooDB	DTU
Plant	Fruit	Pepper	FooDB	All-Creatures
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	Star fruit	FooDB	DTU
Plant	Fruit	Strawberry	FooDB	DTU
Plant	Fruit	Sweet orange	FooDB	DTU
Plant	Fruit	Tamarind	FooDB	DTU
Plant	Fruit	Vaccinium (blueberry, cranberry, huckleberry)	FooDB	DTU
Plant	Fruit	Watermelon	FooDB	DTU
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	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	Celery leaves	FooDB	DTU
Plant	Leaves	Coriander	FooDB	DTU
Plant	Leaves	Dandelion	FooDB	DTU
Plant	Leaves	Tea	FooDB	DTU
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	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	M.J. Abarghuei, Y. Rouzbehan, A.Z.M Salem, M.J. Zamiri. Nitrogen balance, blood metabolites and milk fatty acid composition of dairy cows fed pomegranate-peel extract. Livestock Science (2014) 164:72-80 doi: 10.1016/j.livsci.2014.03.021
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
Plant	Peel	Lemon	FooDB	DTU
Plant	Powder	Garlic	FooDB	DTU
Plant	Powder	Rose hip	FooDB	DTU
Animal	Rib	Pig	FooDB	DTU
Animal	Roe	Gadus (common cod)	FooDB	DTU
Plant	Root	Carrot	FooDB	DTU
Plant	Root	Daikon radish	FooDB	DTU
Plant	Root	Fennel	FooDB	DTU
Plant	Root	Ginger	FooDB	DTU
Plant	Root	Horseradish	FooDB	DTU
Plant	Root	Parsley	FooDB	DTU
Plant	Root	Red beetroot	FooDB	DTU
Plant	Seed	Adzuki bean	FooDB	DTU
Plant	Seed	Alfalfa	FooDB	DTU
Plant	Seed	Chickpea	FooDB	DTU
Plant	Seed	Common bean	FooDB	DTU
Plant	Seed	Common pea	FooDB	DTU
Plant	Seed	Coriander	FooDB	DTU
Plant	Seed	Fennel	FooDB	DTU
Plant	Seed	Flaxseed	FooDB	DTU
Plant	Seed	Mung bean	FooDB	DTU
Plant	Seed	Poppy	FooDB	DTU
Plant	Seed	Sesame	FooDB	DTU
Plant	Seed	Soy bean	FooDB	DTU
Plant	Seed	Sunflower	FooDB	DTU
Plant	Seed oil	Grape	FooDB	DTU
Plant	Shoot	Asparagus	FooDB	DTU
Plant	Shoot	Bamboo shoots	FooDB	DTU
Plant	Shoot	Celeriac	FooDB	DTU
Animal	Shoulder	Pig	FooDB	DTU
Plant	Sprout	Soy bean	FooDB	DTU
Animal	Thymus	Cow	FooDB	DTU
Animal	Thymus	Sheep (mutton, lamb)	FooDB	DTU
Animal	Tongue	Cow	FooDB	DTU
Animal	Tongue	Pig	FooDB	DTU
Plant	Tuber	Yam	FooDB	DTU
Animal	Meat	See All	FooDB	DTU

Source Type	Source Sub-type	Source Name	Data Source	Reference
Animal	Meat	Chicken	FooDB	DTU
Animal	Meat	Cow	FooDB	DTU
Animal	Meat	Crab	FooDB	DTU
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
Cosmetics	U.S. Environmental Protection Agency	CompTox
Domestics	U.S. Environmental Protection Agency	CompTox
Domestics	U.S. Environmental Protection Agency	CompTox

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified							HMDB
Human Blood	Detected and Quantified	1.2	0.003	uM	Adult (>18 years old)	Both	Normal	HMDB	20671299
Human Blood	Detected and Quantified	1.89	0.92	uM	Adult (>18 years old)	Both	Normal	HMDB	21359215
Human Blood	Detected and Quantified	370	100	uM	Adult (>18 years old)	Female	Normal	HMDB	17868488
Human Blood	Detected and Quantified	470	60	uM	Adult (>18 years old)	Female	Normal	HMDB	17868488
Human Blood	Detected and Quantified	490	120	uM	Adult (>18 years old)	Female	Normal	HMDB	17868488
Human Adipose tissue	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 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 Saliva	Detected but not Quantified				Adult (>18 years old)	Not Specified	Normal	HMDB	24421258
Human Feces	Detected but not Quantified				Not Specified	Not Specified	Normal	HMDB	19573517
Human Feces	Detected but not Quantified				Adult (>18 years old)	Both	Normal	HMDB	24029555
Human Blood	Detected but not Quantified				Adult (>18 years old)	Both	Normal	HMDB	24789758
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

HMDB0002259

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB004676

KNApSAcK ID

C00007426

Chemspider ID

10033

KEGG Compound ID

Not Available

BioCyc ID

BiGG ID

Wikipedia Link

METLIN ID

PubChem Compound

PDB ID

Not Available

ChEBI ID

32365

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Van Roosmalen PB, Drummond I: Simultaneous determination by gas chromatography of the major metabolites in urine of toluene, xylenes and styrene. Br J Ind Med. 1978 Feb;35(1):56-60. doi: 10.1136/oem.35.1.56. [PubMed:629890 ]
Hvid-Jacobsen K, Nielsen SL, Jensen VJ, Thomsen HS: Demonstration of the thoracic duct by 123I heptadecanoic acid. Report of a case. Acta Radiol. 1987 Nov-Dec;28(6):783-4. doi: 10.1177/028418518702800626. [PubMed:2962620 ]
Mertens J, Vanryckeghem W, Bossuyt A: Fast, low-temperature preparation of carrier-free 17-123I-heptadecanoic acid applied for liver and heart scintigraphy. Eur J Nucl Med. 1986;11(9):361-2. doi: 10.1007/BF00253302. [PubMed:3956529 ]
Wolk A, Vessby B, Ljung H, Barrefors P: Evaluation of a biological marker of dairy fat intake. Am J Clin Nutr. 1998 Aug;68(2):291-5. doi: 10.1093/ajcn/68.2.291. [PubMed:9701185 ]
Takala TO, Nuutila P, Pulkki K, Oikonen V, Gronroos T, Savunen T, Vahasilta T, Luotolahti M, Kallajoki M, Bergman J, Forsback S, Knuuti J: 14(R,S)-[18F]Fluoro-6-thia-heptadecanoic acid as a tracer of free fatty acid uptake and oxidation in myocardium and skeletal muscle. Eur J Nucl Med Mol Imaging. 2002 Dec;29(12):1617-22. doi: 10.1007/s00259-002-0979-y. Epub 2002 Oct 3. [PubMed:12458396 ]
Steer P, Basu S, Lithell H, Vessby B, Berne C, Lind L: Acute elevations of medium- and long-chain fatty acid have different impacts on endothelium-dependent vasodilation in humans. Lipids. 2003 Jan;38(1):15-9. doi: 10.1007/s11745-003-1025-9. [PubMed:12669814 ]
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Showing metabocard for Heptadecanoic acid (MMDBc0000587)

MOL for #<Metabolite:0x00005645ca097c78>

3D MOL for #<Metabolite:0x00005645ca097c78>

3D SDF for #<Metabolite:0x00005645ca097c78>

3D-SDF for #<Metabolite:0x00005645ca097c78>

PDB for #<Metabolite:0x00005645ca097c78>

3D PDB for #<Metabolite:0x00005645ca097c78>

SMILES for #<Metabolite:0x00005645ca097c78>

INCHI for #<Metabolite:0x00005645ca097c78>

Structure for #<Metabolite:0x00005645ca097c78>

3D Structure for #<Metabolite:0x00005645ca097c78>