MiMeDB: Showing metabocard for Isopropyl palmitate (MMDBc0047721)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:39:36 UTC

Update Date

2024-09-29 03:42:36 UTC

Metabolite ID

MMDBc0047721

Metabolite Identification

Common Name

Isopropyl palmitate

Description

Isopropyl hexadecanoate, also known as isopal or isopropyl palmitate, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Isopropyl hexadecanoate is a very hydrophobic molecule, practically insoluble in water, and relatively neutral.

Structure

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

HMDB0035474
     RDKit          3D
Isopropyl hexadecanoate
 59 58  0  0  0  0  0  0  0  0999 V2000
   -7.5109   -1.5119   -2.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2310   -0.8273   -0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6443    0.5558   -0.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3599    1.2501    0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3793    0.5108    1.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0433    0.3245    0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1205   -0.4208    1.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7566   -0.6433    0.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0602    0.6310    0.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2890    0.2538   -0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0004    1.5310   -0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3516    1.2621   -1.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2527    0.4938   -0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4746    1.2750    1.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3972    0.4529    2.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6594    0.2790    1.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5149    1.2006    1.2798 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9617   -0.8479    0.5349 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1558   -0.9368   -0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9160   -2.1702    0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9848   -1.0736   -1.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2153   -2.5691   -1.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5933   -1.4903   -2.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9476   -0.9644   -2.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4901   -1.4139   -0.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1857   -0.6856   -0.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4310    1.1505   -1.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7731    0.5261   -1.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3055    1.3435    0.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9807    2.2641    0.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8044   -0.4610    1.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2397    1.1200    2.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5878    1.3168    0.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1551   -0.1717   -0.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5604   -1.4182    1.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9890    0.1764    2.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1458   -1.1512    1.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7706   -1.3193    0.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8929    1.2765    1.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6456    1.2183   -0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1516   -0.3804   -0.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8924   -0.2904    0.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131    2.0861   -1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0755    2.2284    0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2246    0.6550   -1.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8603    2.1976   -1.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1983    0.2980   -0.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8412   -0.5099    0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5488    1.5470    1.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0338    2.1942    0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9677   -0.5436    2.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5706    1.0050    3.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7414   -0.0097   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5693   -2.5436   -0.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5440   -1.9041    1.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2133   -2.9880    0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1192   -1.6871   -1.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0033   -0.0819   -2.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8933   -1.6083   -2.0294 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  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 20 56  1  0
 21 57  1  0
 21 58  1  0
 21 59  1  0
M  END


  Mrv1652305271900172D          

 21 20  0  0  0  0            999 V2000
    8.7730   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6335   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9190   -5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9164   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6309   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3454   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0599   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7743   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4888   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2033   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9177   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6322   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3467   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0612   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7756   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9190   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4901   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4901   -5.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2046   -4.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18  2  1  0  0  0  0
 18  3  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  2  0  0  0  0
 21 18  1  0  0  0  0
 21 19  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047721

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C19H38O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(20)21-18(2)3/h18H,4-17H2,1-3H3

> <INCHI_KEY>
XUGNVMKQXJXZCD-UHFFFAOYSA-N

> <FORMULA>
C19H38O2

> <MOLECULAR_WEIGHT>
298.5038

> <EXACT_MASS>
298.28718046

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
40.35353514733096

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propan-2-yl hexadecanoate

> <ALOGPS_LOGP>
8.06

> <JCHEM_LOGP>
7.175859813000001

> <ALOGPS_LOGS>
-6.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.040281578838514

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
91.02009999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.47e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isopropyl palmitate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035474
     RDKit          3D
Isopropyl hexadecanoate
 59 58  0  0  0  0  0  0  0  0999 V2000
   -7.5109   -1.5119   -2.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2310   -0.8273   -0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6443    0.5558   -0.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3599    1.2501    0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3793    0.5108    1.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0433    0.3245    0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1205   -0.4208    1.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7566   -0.6433    0.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0602    0.6310    0.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2890    0.2538   -0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0004    1.5310   -0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3516    1.2621   -1.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2527    0.4938   -0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4746    1.2750    1.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3972    0.4529    2.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6594    0.2790    1.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5149    1.2006    1.2798 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9617   -0.8479    0.5349 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1558   -0.9368   -0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9160   -2.1702    0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9848   -1.0736   -1.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2153   -2.5691   -1.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5933   -1.4903   -2.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9476   -0.9644   -2.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4901   -1.4139   -0.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1857   -0.6856   -0.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4310    1.1505   -1.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7731    0.5261   -1.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3055    1.3435    0.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9807    2.2641    0.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8044   -0.4610    1.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2397    1.1200    2.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5878    1.3168    0.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1551   -0.1717   -0.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5604   -1.4182    1.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9890    0.1764    2.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1458   -1.1512    1.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7706   -1.3193    0.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8929    1.2765    1.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6456    1.2183   -0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1516   -0.3804   -0.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8924   -0.2904    0.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131    2.0861   -1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0755    2.2284    0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2246    0.6550   -1.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8603    2.1976   -1.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1983    0.2980   -0.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8412   -0.5099    0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5488    1.5470    1.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0338    2.1942    0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9677   -0.5436    2.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5706    1.0050    3.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7414   -0.0097   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5693   -2.5436   -0.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5440   -1.9041    1.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2133   -2.9880    0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1192   -1.6871   -1.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0033   -0.0819   -2.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8933   -1.6083   -2.0294 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  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 20 56  1  0
 21 57  1  0
 21 58  1  0
 21 59  1  0
M  END

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0      16.376  -8.566   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      40.383  -8.566   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      39.049 -10.876   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.710  -9.336   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      19.044  -8.566   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.377  -9.336   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.711  -8.566   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      23.045  -9.336   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.378  -8.566   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.712  -9.336   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      27.046  -8.566   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      28.379  -9.336   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      29.713  -8.566   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      31.047  -9.336   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      32.381  -8.566   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      33.714  -9.336   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      35.048  -8.566   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      39.049  -9.336   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      36.382  -9.336   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      36.382 -10.876   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      37.715  -8.566   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2   18                                                            
CONECT    3   18                                                            
CONECT    4    1    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   19                                                       
CONECT   18    2    3   21                                                  
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   18   19                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   40    0
END

COMPND    HMDB0035474
HETATM    1  C1  UNL     1      -7.511  -1.512  -2.005  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.231  -0.827  -0.691  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.644   0.556  -0.898  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.360   1.250   0.391  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.379   0.511   1.261  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.043   0.324   0.585  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.120  -0.421   1.514  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.757  -0.643   0.895  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.060   0.631   0.547  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.289   0.254  -0.067  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.000   1.531  -0.419  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.352   1.262  -1.042  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.253   0.494  -0.124  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.475   1.275   1.153  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.397   0.453   2.050  1.00  0.00           C  
HETATM   16  C16 UNL     1       5.659   0.279   1.275  1.00  0.00           C  
HETATM   17  O1  UNL     1       6.515   1.201   1.280  1.00  0.00           O  
HETATM   18  O2  UNL     1       5.962  -0.848   0.535  1.00  0.00           O  
HETATM   19  C17 UNL     1       7.156  -0.937  -0.160  1.00  0.00           C  
HETATM   20  C18 UNL     1       7.916  -2.170   0.324  1.00  0.00           C  
HETATM   21  C19 UNL     1       6.985  -1.074  -1.655  1.00  0.00           C  
HETATM   22  H1  UNL     1      -7.215  -2.569  -1.937  1.00  0.00           H  
HETATM   23  H2  UNL     1      -8.593  -1.490  -2.248  1.00  0.00           H  
HETATM   24  H3  UNL     1      -6.948  -0.964  -2.791  1.00  0.00           H  
HETATM   25  H4  UNL     1      -6.490  -1.414  -0.146  1.00  0.00           H  
HETATM   26  H5  UNL     1      -8.186  -0.686  -0.154  1.00  0.00           H  
HETATM   27  H6  UNL     1      -7.431   1.151  -1.427  1.00  0.00           H  
HETATM   28  H7  UNL     1      -5.773   0.526  -1.590  1.00  0.00           H  
HETATM   29  H8  UNL     1      -7.306   1.344   0.950  1.00  0.00           H  
HETATM   30  H9  UNL     1      -5.981   2.264   0.159  1.00  0.00           H  
HETATM   31  H10 UNL     1      -5.804  -0.461   1.582  1.00  0.00           H  
HETATM   32  H11 UNL     1      -5.240   1.120   2.179  1.00  0.00           H  
HETATM   33  H12 UNL     1      -3.588   1.317   0.392  1.00  0.00           H  
HETATM   34  H13 UNL     1      -4.155  -0.172  -0.396  1.00  0.00           H  
HETATM   35  H14 UNL     1      -3.560  -1.418   1.702  1.00  0.00           H  
HETATM   36  H15 UNL     1      -2.989   0.176   2.424  1.00  0.00           H  
HETATM   37  H16 UNL     1      -1.146  -1.151   1.691  1.00  0.00           H  
HETATM   38  H17 UNL     1      -1.771  -1.319   0.038  1.00  0.00           H  
HETATM   39  H18 UNL     1      -0.893   1.277   1.418  1.00  0.00           H  
HETATM   40  H19 UNL     1      -1.646   1.218  -0.207  1.00  0.00           H  
HETATM   41  H20 UNL     1       0.152  -0.380  -0.956  1.00  0.00           H  
HETATM   42  H21 UNL     1       0.892  -0.290   0.679  1.00  0.00           H  
HETATM   43  H22 UNL     1       0.413   2.086  -1.206  1.00  0.00           H  
HETATM   44  H23 UNL     1       1.075   2.228   0.428  1.00  0.00           H  
HETATM   45  H24 UNL     1       2.225   0.655  -1.963  1.00  0.00           H  
HETATM   46  H25 UNL     1       2.860   2.198  -1.314  1.00  0.00           H  
HETATM   47  H26 UNL     1       4.198   0.298  -0.659  1.00  0.00           H  
HETATM   48  H27 UNL     1       2.841  -0.510   0.136  1.00  0.00           H  
HETATM   49  H28 UNL     1       2.549   1.547   1.654  1.00  0.00           H  
HETATM   50  H29 UNL     1       4.034   2.194   0.885  1.00  0.00           H  
HETATM   51  H30 UNL     1       3.968  -0.544   2.262  1.00  0.00           H  
HETATM   52  H31 UNL     1       4.571   1.005   3.002  1.00  0.00           H  
HETATM   53  H32 UNL     1       7.741  -0.010  -0.002  1.00  0.00           H  
HETATM   54  H33 UNL     1       8.569  -2.544  -0.518  1.00  0.00           H  
HETATM   55  H34 UNL     1       8.544  -1.904   1.188  1.00  0.00           H  
HETATM   56  H35 UNL     1       7.213  -2.988   0.551  1.00  0.00           H  
HETATM   57  H36 UNL     1       6.119  -1.687  -1.947  1.00  0.00           H  
HETATM   58  H37 UNL     1       7.003  -0.082  -2.156  1.00  0.00           H  
HETATM   59  H38 UNL     1       7.893  -1.608  -2.029  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   25   26
CONECT    3    4   27   28
CONECT    4    5   29   30
CONECT    5    6   31   32
CONECT    6    7   33   34
CONECT    7    8   35   36
CONECT    8    9   37   38
CONECT    9   10   39   40
CONECT   10   11   41   42
CONECT   11   12   43   44
CONECT   12   13   45   46
CONECT   13   14   47   48
CONECT   14   15   49   50
CONECT   15   16   51   52
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   21   53
CONECT   20   54   55   56
CONECT   21   57   58   59
END

HMDB0035474
     RDKit          3D
Isopropyl hexadecanoate
 59 58  0  0  0  0  0  0  0  0999 V2000
   -7.5109   -1.5119   -2.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2310   -0.8273   -0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6443    0.5558   -0.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3599    1.2501    0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3793    0.5108    1.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0433    0.3245    0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1205   -0.4208    1.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7566   -0.6433    0.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0602    0.6310    0.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2890    0.2538   -0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0004    1.5310   -0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3516    1.2621   -1.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2527    0.4938   -0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4746    1.2750    1.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3972    0.4529    2.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6594    0.2790    1.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5149    1.2006    1.2798 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9617   -0.8479    0.5349 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1558   -0.9368   -0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9160   -2.1702    0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9848   -1.0736   -1.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2153   -2.5691   -1.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5933   -1.4903   -2.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9476   -0.9644   -2.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4901   -1.4139   -0.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1857   -0.6856   -0.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4310    1.1505   -1.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7731    0.5261   -1.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3055    1.3435    0.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9807    2.2641    0.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8044   -0.4610    1.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2397    1.1200    2.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5878    1.3168    0.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1551   -0.1717   -0.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5604   -1.4182    1.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9890    0.1764    2.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1458   -1.1512    1.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7706   -1.3193    0.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8929    1.2765    1.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6456    1.2183   -0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1516   -0.3804   -0.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8924   -0.2904    0.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131    2.0861   -1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0755    2.2284    0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2246    0.6550   -1.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8603    2.1976   -1.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1983    0.2980   -0.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8412   -0.5099    0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5488    1.5470    1.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0338    2.1942    0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9677   -0.5436    2.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5706    1.0050    3.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7414   -0.0097   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5693   -2.5436   -0.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5440   -1.9041    1.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2133   -2.9880    0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1192   -1.6871   -1.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0033   -0.0819   -2.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8933   -1.6083   -2.0294 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  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 20 56  1  0
 21 57  1  0
 21 58  1  0
 21 59  1  0
M  END

Synonyms

Value	Source
1-Methylethyl hexadecanoate	ChEBI
Isopropyl N-hexadecanoate	ChEBI
Palmitic acid isopropyl ester	ChEBI
1-Methylethyl hexadecanoic acid	Generator
Isopropyl N-hexadecanoic acid	Generator
Palmitate isopropyl ester	Generator
Isopropyl hexadecanoic acid	Generator
1-Methylethyl ester1-methylethyl hexandecanoate	HMDB
2-Propyl hexadecanoate	HMDB
Crodamol ipp	HMDB
Deltyl	HMDB
Deltyl prime	HMDB
Emcol-ip	HMDB
Emerest 2316	HMDB
Estol 103	HMDB
Hexadecanoic acid isopropyl ester	HMDB
Hexadecanoic acid, 1-methylethyl ester	HMDB
Hexadecanoic acid, isopropyl ester	HMDB
Hexadecanoic acidisopropyl N-hexadecanoate	HMDB
Isopal	HMDB
Isopalm	HMDB
Isopropyl ester OF hexadecanoic acid	HMDB
Isopropyl palmitate	HMDB
Isopropyl palmitate (NF)	HMDB
Ja-fa ipp	HMDB
Ja-fa ippkessco	HMDB
kessco Ipp	HMDB
kessco Isopropyl palmitate	HMDB
Lexol ipp	HMDB
Liponate ipp	HMDB
Nikkol ipp	HMDB
Palmitic acid esters	HMDB
Palmitic acid, isopropyl ester	HMDB
Plymouth ipp	HMDB
Propal	HMDB
Sinnoester pit	HMDB
Starfol ipp	HMDB
Stepan D-70	HMDB
Tegester isopalm	HMDB
Tegosoft P	HMDB
Unimate ipp	HMDB
Wickenol 111	HMDB

Molecular Formula

C₁₉H₃₈O₂

Average Mass

298.5038

Monoisotopic Mass

298.28718046

IUPAC Name

propan-2-yl hexadecanoate

Traditional Name

isopropyl palmitate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)OC(C)C

InChI Identifier

InChI=1S/C19H38O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(20)21-18(2)3/h18H,4-17H2,1-3H3

InChI Key

XUGNVMKQXJXZCD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

fatty acid ester (CHEBI:84262 )
Wax monoesters (LMFA07010675 )

Functional Ontology

Not Available

Physical Properties

State

Liquid

Predicted Properties

Property	Value	Source
Water Solubility	4.5e-05 g/L	ALOGPS
logP	8.06	ALOGPS
logP	7.18	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	91.02 m³·mol⁻¹	ChemAxon
Polarizability	40.35 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

Extracellular
Membrane

Biospecimen Locations

Saliva

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0036153	Isopropyl palmitate	Isopropyl alcohol	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
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Other Exposures

Source Type	Data Source	Reference
Cosmetics	U.S. Environmental Protection Agency	CompTox
Domestics	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 Saliva	Detected but not Quantified						Adult (>18 years old)	Not Specified	Normal	HMDB	24421258
Human Saliva	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	20809147

External Links

HMDB ID

HMDB0035474

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB014159

KNApSAcK ID

Not Available

Chemspider ID

8567

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Isopropyl_palmitate

METLIN ID

Not Available

PubChem Compound

8907

PDB ID

Not Available

ChEBI ID

84262

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. doi: 10.1038/35036052. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. doi: 10.1194/jlr.R600022-JLR200. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. doi: 10.1194/jlr.R700005-JLR200. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Yannai, Shmuel (2004). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. Boca Raton: Chapman & Hall/CRC..
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Isopropyl palmitate (MMDBc0047721)

MOL for #<Metabolite:0x00007f925123cdd8>

3D MOL for #<Metabolite:0x00007f925123cdd8>

3D SDF for #<Metabolite:0x00007f925123cdd8>

3D-SDF for #<Metabolite:0x00007f925123cdd8>

PDB for #<Metabolite:0x00007f925123cdd8>

3D PDB for #<Metabolite:0x00007f925123cdd8>

SMILES for #<Metabolite:0x00007f925123cdd8>

INCHI for #<Metabolite:0x00007f925123cdd8>

Structure for #<Metabolite:0x00007f925123cdd8>

3D Structure for #<Metabolite:0x00007f925123cdd8>