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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 20:28:10 UTC

Update Date

2022-03-07 02:54:31 UTC

HMDB ID

HMDB0035474

Secondary Accession Numbers

HMDB35474

Metabolite Identification

Common Name

Isopropyl hexadecanoate

Description

Isopropyl hexadecanoate, also known as 1-methylethyl hexadecanoate or palmitate isopropyl ester, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a significant number of articles have been published on Isopropyl hexadecanoate.

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>
HMDB0035474

> <DATABASE_NAME>
hmdb

> <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

View in JSmol View Stereo Labels

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

Chemical Formula

C₁₉H₃₈O₂

Average Molecular Weight

298.5038

Monoisotopic Molecular Weight

298.28718046

IUPAC Name

propan-2-yl hexadecanoate

Traditional Name

isopropyl palmitate

CAS Registry Number

142-91-6

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 )

Ontology

Cellular substructure

Non-excretory biofluid

Biofluid or Excreta

Saliva (PMID: 24421258)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0035474)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035474)

Source

Endogenous

Endogenous (HMDB: HMDB0035474)

Animal

Animal (HMDB: HMDB0035474)

Exogenous

Food

Food (HMDB: HMDB0035474)

Exogenous (HMDB: HMDB0035474)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035474)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035474)

Lipid metabolism pathway (HMDB: HMDB0035474)

Cellular process

Cell signaling (HMDB: HMDB0035474)

Biochemical process

Lipid transport (HMDB: HMDB0035474)

Role

Biological role

Energy source (HMDB: HMDB0035474)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035474)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	13 - 14 °C	Not Available
Boiling Point	342.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.0014 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	8.272 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	178.698	31661259
DarkChem	[M-H]-	180.144	31661259
DeepCCS	[M+H]+	180.446	30932474
DeepCCS	[M-H]-	177.674	30932474
DeepCCS	[M-2H]-	212.553	30932474
DeepCCS	[M+Na]+	188.843	30932474
AllCCS	[M+H]+	189.0	32859911
AllCCS	[M+H-H2O]+	186.2	32859911
AllCCS	[M+NH4]+	191.5	32859911
AllCCS	[M+Na]+	192.3	32859911
AllCCS	[M-H]-	183.7	32859911
AllCCS	[M+Na-2H]-	185.3	32859911
AllCCS	[M+HCOO]-	187.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	11.48 minutes	32390414
Predicted by Siyang on May 30, 2022	28.3021 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.92 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	40.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3566.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	905.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	330.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	504.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	616.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1208.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1234.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	92.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2536.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	752.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2239.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	936.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	642.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	854.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	765.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isopropyl hexadecanoate	CCCCCCCCCCCCCCCC(=O)OC(C)C	2315.0	Standard polar	33892256
Isopropyl hexadecanoate	CCCCCCCCCCCCCCCC(=O)OC(C)C	2016.7	Standard non polar	33892256
Isopropyl hexadecanoate	CCCCCCCCCCCCCCCC(=O)OC(C)C	2038.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Isopropyl hexadecanoate EI-B (Non-derivatized)	splash10-0pb9-9210000000-41597dc201ecf902b37f	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Isopropyl hexadecanoate EI-B (Non-derivatized)	splash10-0pb9-9210000000-41597dc201ecf902b37f	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isopropyl hexadecanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9540000000-45b1399b205bdfd539b2	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isopropyl hexadecanoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isopropyl hexadecanoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopropyl hexadecanoate 10V, Positive-QTOF	splash10-0002-1190000000-91ff958b81f49572a644	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopropyl hexadecanoate 20V, Positive-QTOF	splash10-03di-9470000000-5df145ffa98bd6a3fadc	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopropyl hexadecanoate 40V, Positive-QTOF	splash10-01ox-9410000000-9f3afaf7cf25a6e2d17d	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopropyl hexadecanoate 10V, Negative-QTOF	splash10-0002-3090000000-fb6f2d9a3f00f2bedfac	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopropyl hexadecanoate 20V, Negative-QTOF	splash10-0a4i-9070000000-bd226d136723eb9ac1c9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopropyl hexadecanoate 40V, Negative-QTOF	splash10-0a4i-9010000000-04024c5e6a15ed4cfe16	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopropyl hexadecanoate 10V, Positive-QTOF	splash10-052b-2090000000-10acbaa611f66e16bee8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopropyl hexadecanoate 20V, Positive-QTOF	splash10-0a4v-9240000000-20d03bcbe0336b17535c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopropyl hexadecanoate 40V, Positive-QTOF	splash10-0a4l-9000000000-6760a0a19b776defc8fc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopropyl hexadecanoate 10V, Negative-QTOF	splash10-000j-0090000000-ae6eba1e58eaa300d183	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopropyl hexadecanoate 20V, Negative-QTOF	splash10-000i-2090000000-68a418f5d2c9af3f9836	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopropyl hexadecanoate 40V, Negative-QTOF	splash10-0a4i-9130000000-caa6a41c033c7b8e408e	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Saliva

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Not Specified	Normal	24421258	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	20809147	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

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

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1019311

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [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. 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. 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) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. 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 hexadecanoate (HMDB0035474)

MOL for HMDB0035474 (Isopropyl hexadecanoate)

3D MOL for HMDB0035474 (Isopropyl hexadecanoate)

3D SDF for HMDB0035474 (Isopropyl hexadecanoate)

3D-SDF for HMDB0035474 (Isopropyl hexadecanoate)

PDB for HMDB0035474 (Isopropyl hexadecanoate)

3D PDB for HMDB0035474 (Isopropyl hexadecanoate)

SMILES for HMDB0035474 (Isopropyl hexadecanoate)

INCHI for HMDB0035474 (Isopropyl hexadecanoate)

Structure for HMDB0035474 (Isopropyl hexadecanoate)

3D Structure for HMDB0035474 (Isopropyl hexadecanoate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra