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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2013-03-07 21:31:16 UTC

Update Date

2022-03-07 03:17:36 UTC

HMDB ID

HMDB0059820

Secondary Accession Numbers

HMDB59820

Metabolite Identification

Common Name

Isopropyl_laurate

Description

Isopropyl_laurate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Isopropyl_laurate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

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

25068
  Mrv0541 12191221462D          

 47 46  0  0  0  0            999 V2000
   10.2239    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2658    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6081    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8937   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5513   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3226   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9802   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8368    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1792    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4647   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1223   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6947    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0372    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4078    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7502    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7516   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4092   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0357   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6934   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1237    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4661    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058    1.0617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071    0.8745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943    0.1758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    0.7178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9086    0.1758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0958    0.8745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3971    1.0617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4268   -0.6188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383   -1.1303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4498   -0.6188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  8  1  0  0  0  0
  5 22  1  0  0  0  0
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  6  7  1  0  0  0  0
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  7  9  1  0  0  0  0
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 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
M  END

HMDB0059820
     RDKit          3D
Isopropyl_laurate
 47 46  0  0  0  0  0  0  0  0999 V2000
    6.5197    0.8619   -0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3258    1.5789   -1.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1692    1.5342   -0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8593    0.0829    0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7259   -0.1085    1.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4474    0.5209    0.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9562   -0.0372   -0.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6893   -1.5170   -0.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3492   -1.8860    0.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6920   -1.2413    0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6266   -1.7045    1.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9632   -1.1106    1.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9268   -1.3328    1.9108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1922   -0.2674    0.0666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4265    0.3218   -0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2869    1.8146   -0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0613   -0.0651   -1.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4576   -0.2388   -0.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4629    1.0224    0.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0115    1.1633   -1.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6477    2.6453   -1.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4216    2.0930    0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3009    2.0050   -0.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7682   -0.3634    0.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7182   -0.4234   -0.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0277    0.3933    2.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6713    0.2871    1.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4891    1.6076    0.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6818    0.1372   -1.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0297    0.4886   -0.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3377   -1.8309   -1.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6146   -2.0353   -0.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4984   -2.9820    0.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0598   -1.6441    1.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0974   -1.5339   -0.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6591   -0.1482    0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7239   -2.8297    1.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2532   -1.4658    2.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1334   -0.0099    0.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2052    2.3062    0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5021    0.2706   -2.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2670   -1.1505   -1.4576 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  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
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  2 22  1  0
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 11 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 17 47  1  0
M  END

25068
  Mrv0541 12191221462D          

 47 46  0  0  0  0            999 V2000
   10.2239    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5094    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8937   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5513   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3226   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9802   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8368    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1792    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4647   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1223   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6947    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0372    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4078    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7502    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7516   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4092   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9383    0.7178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9086    0.1758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4498   -0.6188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  4  6  1  0  0  0  0
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  7  9  1  0  0  0  0
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  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
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 11 13  1  0  0  0  0
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 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
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 15 16  1  0  0  0  0
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 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059820

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)OC([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C15H30O2/c1-4-5-6-7-8-9-10-11-12-13-15(16)17-14(2)3/h14H,4-13H2,1-3H3

> <INCHI_KEY>
UJPPXNXOEVDSRW-UHFFFAOYSA-N

> <FORMULA>
C15H30O2

> <MOLECULAR_WEIGHT>
242.3975

> <EXACT_MASS>
242.224580204

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
31.925820314221898

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
propan-2-yl dodecanoate

> <ALOGPS_LOGP>
6.17

> <JCHEM_LOGP>
5.3975851530000005

> <ALOGPS_LOGS>
-5.76

> <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>
72.61609999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.22e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isopropyl laurate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0059820
     RDKit          3D
Isopropyl_laurate
 47 46  0  0  0  0  0  0  0  0999 V2000
    6.5197    0.8619   -0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3258    1.5789   -1.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1692    1.5342   -0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8593    0.0829    0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7259   -0.1085    1.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4474    0.5209    0.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9562   -0.0372   -0.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6893   -1.5170   -0.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3492   -1.8860    0.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6920   -1.2413    0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6266   -1.7045    1.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9632   -1.1106    1.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9268   -1.3328    1.9108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1922   -0.2674    0.0666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4265    0.3218   -0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2869    1.8146   -0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0613   -0.0651   -1.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4704    1.2837   -0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4576   -0.2388   -0.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4629    1.0224    0.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0115    1.1633   -1.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6477    2.6453   -1.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4216    2.0930    0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3009    2.0050   -0.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7682   -0.3634    0.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7182   -0.4234   -0.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5585   -1.1656    1.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0277    0.3933    2.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6713    0.2871    1.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4891    1.6076    0.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6818    0.1372   -1.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0297    0.4886   -0.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3377   -1.8309   -1.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6146   -2.0353   -0.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4984   -2.9820    0.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0598   -1.6441    1.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0974   -1.5339   -0.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6591   -0.1482    0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7239   -2.8297    1.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2532   -1.4658    2.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1334   -0.0099    0.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2052    2.3062    0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8724    2.2633   -0.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5095    1.9743    0.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0559    0.4356   -1.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5021    0.2706   -2.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2670   -1.1505   -1.4576 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  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 17 47  1  0
M  END

HEADER    PROTEIN                                 19-DEC-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 25068                                             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-DEC-12         0                                  
HETATM    1  O   UNK     0      19.085   1.155   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      17.751  -1.155   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      11.082   1.155   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.749   0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.416   0.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.415   1.155   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.081   0.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.750   1.155   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.747   1.155   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.083   0.385   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.414   0.385   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.417   1.155   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.080   1.155   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.751   0.385   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.418   0.385   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.752   1.155   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.418  -1.155   0.000  0.00  0.00           C+0
HETATM   18  H   UNK     0      11.696   1.887   0.000  0.00  0.00           H+0
HETATM   19  H   UNK     0      10.469   1.887   0.000  0.00  0.00           H+0
HETATM   20  H   UNK     0       9.135  -0.346   0.000  0.00  0.00           H+0
HETATM   21  H   UNK     0      10.362  -0.346   0.000  0.00  0.00           H+0
HETATM   22  H   UNK     0      11.802  -0.346   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0      13.030  -0.346   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0       9.029   1.887   0.000  0.00  0.00           H+0
HETATM   25  H   UNK     0       7.801   1.887   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0       6.468  -0.346   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0       7.695  -0.346   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0      14.363   1.887   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0      13.136   1.887   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0       6.361   1.887   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0       5.134   1.887   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0      14.470  -0.346   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0      15.697  -0.346   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       3.800  -0.346   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0       5.028  -0.346   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0      17.031   1.887   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0      15.803   1.887   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.557   1.982   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.253   1.632   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.603   0.328   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0      20.418   1.340   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0      22.229   0.328   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0      22.579   1.632   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0      21.275   1.982   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0      19.463  -1.155   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0      20.418  -2.110   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0      21.373  -1.155   0.000  0.00  0.00           H+0
CONECT    1   14   15                                                       
CONECT    2   14                                                            
CONECT    3    4    5   18   19                                             
CONECT    4    3    6   20   21                                             
CONECT    5    3    8   22   23                                             
CONECT    6    4    7   24   25                                             
CONECT    7    6    9   26   27                                             
CONECT    8    5   10   28   29                                             
CONECT    9    7   11   30   31                                             
CONECT   10    8   12   32   33                                             
CONECT   11    9   13   34   35                                             
CONECT   12   10   14   36   37                                             
CONECT   13   11   38   39   40                                             
CONECT   14    1    2   12                                                  
CONECT   15    1   16   17   41                                             
CONECT   16   15   42   43   44                                             
CONECT   17   15   45   46   47                                             
CONECT   18    3                                                            
CONECT   19    3                                                            
CONECT   20    4                                                            
CONECT   21    4                                                            
CONECT   22    5                                                            
CONECT   23    5                                                            
CONECT   24    6                                                            
CONECT   25    6                                                            
CONECT   26    7                                                            
CONECT   27    7                                                            
CONECT   28    8                                                            
CONECT   29    8                                                            
CONECT   30    9                                                            
CONECT   31    9                                                            
CONECT   32   10                                                            
CONECT   33   10                                                            
CONECT   34   11                                                            
CONECT   35   11                                                            
CONECT   36   12                                                            
CONECT   37   12                                                            
CONECT   38   13                                                            
CONECT   39   13                                                            
CONECT   40   13                                                            
CONECT   41   15                                                            
CONECT   42   16                                                            
CONECT   43   16                                                            
CONECT   44   16                                                            
CONECT   45   17                                                            
CONECT   46   17                                                            
CONECT   47   17                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   92    0
END

COMPND    HMDB0059820
HETATM    1  C1  UNL     1       6.520   0.862  -0.445  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.326   1.579  -1.025  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.169   1.534  -0.023  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.859   0.083   0.214  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.726  -0.108   1.193  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.447   0.521   0.735  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.956  -0.037  -0.578  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.689  -1.517  -0.519  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.349  -1.886   0.495  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.692  -1.241   0.234  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.627  -1.704   1.331  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.963  -1.111   1.138  1.00  0.00           C  
HETATM   13  O1  UNL     1      -4.927  -1.333   1.911  1.00  0.00           O  
HETATM   14  O2  UNL     1      -4.192  -0.267   0.067  1.00  0.00           O  
HETATM   15  C13 UNL     1      -5.426   0.322  -0.168  1.00  0.00           C  
HETATM   16  C14 UNL     1      -5.287   1.815  -0.019  1.00  0.00           C  
HETATM   17  C15 UNL     1      -6.061  -0.065  -1.478  1.00  0.00           C  
HETATM   18  H1  UNL     1       7.470   1.284  -0.856  1.00  0.00           H  
HETATM   19  H2  UNL     1       6.458  -0.239  -0.663  1.00  0.00           H  
HETATM   20  H3  UNL     1       6.463   1.022   0.670  1.00  0.00           H  
HETATM   21  H4  UNL     1       5.011   1.163  -1.997  1.00  0.00           H  
HETATM   22  H5  UNL     1       5.648   2.645  -1.182  1.00  0.00           H  
HETATM   23  H6  UNL     1       4.422   2.093   0.885  1.00  0.00           H  
HETATM   24  H7  UNL     1       3.301   2.005  -0.559  1.00  0.00           H  
HETATM   25  H8  UNL     1       4.768  -0.363   0.703  1.00  0.00           H  
HETATM   26  H9  UNL     1       3.718  -0.423  -0.737  1.00  0.00           H  
HETATM   27  H10 UNL     1       2.559  -1.166   1.434  1.00  0.00           H  
HETATM   28  H11 UNL     1       3.028   0.393   2.134  1.00  0.00           H  
HETATM   29  H12 UNL     1       0.671   0.287   1.492  1.00  0.00           H  
HETATM   30  H13 UNL     1       1.489   1.608   0.640  1.00  0.00           H  
HETATM   31  H14 UNL     1       1.682   0.137  -1.390  1.00  0.00           H  
HETATM   32  H15 UNL     1       0.030   0.489  -0.835  1.00  0.00           H  
HETATM   33  H16 UNL     1       0.338  -1.831  -1.513  1.00  0.00           H  
HETATM   34  H17 UNL     1       1.615  -2.035  -0.278  1.00  0.00           H  
HETATM   35  H18 UNL     1      -0.498  -2.982   0.441  1.00  0.00           H  
HETATM   36  H19 UNL     1      -0.060  -1.644   1.526  1.00  0.00           H  
HETATM   37  H20 UNL     1      -2.097  -1.534  -0.747  1.00  0.00           H  
HETATM   38  H21 UNL     1      -1.659  -0.148   0.274  1.00  0.00           H  
HETATM   39  H22 UNL     1      -2.724  -2.830   1.305  1.00  0.00           H  
HETATM   40  H23 UNL     1      -2.253  -1.466   2.331  1.00  0.00           H  
HETATM   41  H24 UNL     1      -6.133  -0.010   0.635  1.00  0.00           H  
HETATM   42  H25 UNL     1      -6.205   2.306   0.353  1.00  0.00           H  
HETATM   43  H26 UNL     1      -4.872   2.263  -0.927  1.00  0.00           H  
HETATM   44  H27 UNL     1      -4.509   1.974   0.784  1.00  0.00           H  
HETATM   45  H28 UNL     1      -7.056   0.436  -1.514  1.00  0.00           H  
HETATM   46  H29 UNL     1      -5.502   0.271  -2.358  1.00  0.00           H  
HETATM   47  H30 UNL     1      -6.267  -1.151  -1.458  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3   21   22
CONECT    3    4   23   24
CONECT    4    5   25   26
CONECT    5    6   27   28
CONECT    6    7   29   30
CONECT    7    8   31   32
CONECT    8    9   33   34
CONECT    9   10   35   36
CONECT   10   11   37   38
CONECT   11   12   39   40
CONECT   12   13   13   14
CONECT   14   15
CONECT   15   16   17   41
CONECT   16   42   43   44
CONECT   17   45   46   47
END

HMDB0059820
     RDKit          3D
Isopropyl_laurate
 47 46  0  0  0  0  0  0  0  0999 V2000
    6.5197    0.8619   -0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3258    1.5789   -1.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1692    1.5342   -0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8593    0.0829    0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7259   -0.1085    1.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4474    0.5209    0.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9562   -0.0372   -0.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6893   -1.5170   -0.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3492   -1.8860    0.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6920   -1.2413    0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6266   -1.7045    1.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9632   -1.1106    1.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9268   -1.3328    1.9108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1922   -0.2674    0.0666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4265    0.3218   -0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2869    1.8146   -0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0613   -0.0651   -1.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4704    1.2837   -0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4576   -0.2388   -0.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4629    1.0224    0.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0115    1.1633   -1.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6477    2.6453   -1.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4216    2.0930    0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3009    2.0050   -0.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7682   -0.3634    0.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7182   -0.4234   -0.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5585   -1.1656    1.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0277    0.3933    2.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6713    0.2871    1.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4891    1.6076    0.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6818    0.1372   -1.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0297    0.4886   -0.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3377   -1.8309   -1.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6146   -2.0353   -0.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4984   -2.9820    0.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0598   -1.6441    1.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0974   -1.5339   -0.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6591   -0.1482    0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7239   -2.8297    1.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2532   -1.4658    2.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1334   -0.0099    0.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2052    2.3062    0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8724    2.2633   -0.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5095    1.9743    0.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0559    0.4356   -1.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5021    0.2706   -2.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2670   -1.1505   -1.4576 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  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 17 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Isopropyl_lauric acid	Generator
Isopropyl dodecanoic acid	Generator

Chemical Formula

C₁₅H₃₀O₂

Average Molecular Weight

242.3975

Monoisotopic Molecular Weight

242.224580204

IUPAC Name

propan-2-yl dodecanoate

Traditional Name

isopropyl laurate

CAS Registry Number

Not Available

SMILES

[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)OC([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C15H30O2/c1-4-5-6-7-8-9-10-11-12-13-15(16)17-14(2)3/h14H,4-13H2,1-3H3

InChI Key

UJPPXNXOEVDSRW-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

Wax monoesters (LMFA07010674 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Saliva (PMID: 20809147)

Cellular substructure

Membrane (HMDB: HMDB0059820)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00042 g/L	ALOGPS
logP	6.17	ALOGPS
logP	5.4	ChemAxon
logS	-5.8	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	12	ChemAxon
Refractivity	72.62 m³·mol⁻¹	ChemAxon
Polarizability	31.93 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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]+	163.502	31661259
DarkChem	[M-H]-	162.71	31661259
DeepCCS	[M+H]+	156.446	30932474
DeepCCS	[M-H]-	154.775	30932474
DeepCCS	[M-2H]-	188.998	30932474
DeepCCS	[M+Na]+	162.603	30932474
AllCCS	[M+H]+	169.1	32859911
AllCCS	[M+H-H2O]+	165.8	32859911
AllCCS	[M+NH4]+	172.0	32859911
AllCCS	[M+Na]+	172.9	32859911
AllCCS	[M-H]-	167.8	32859911
AllCCS	[M+Na-2H]-	169.1	32859911
AllCCS	[M+HCOO]-	170.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isopropyl_laurate	[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)OC([H])(C([H])([H])[H])C([H])([H])[H]	2229.5	Standard polar	33892256
Isopropyl_laurate	[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)OC([H])(C([H])([H])[H])C([H])([H])[H]	1611.6	Standard non polar	33892256
Isopropyl_laurate	[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)OC([H])(C([H])([H])[H])C([H])([H])[H]	1472.0	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_laurate EI-B (Non-derivatized)	splash10-0f6x-9100000000-552cf8702f9602b99af3	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Isopropyl_laurate EI-B (Non-derivatized)	splash10-0f6x-9100000000-552cf8702f9602b99af3	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isopropyl_laurate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9700000000-54d16b0b79fe4e14c748	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isopropyl_laurate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isopropyl_laurate 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_laurate 10V, Positive-QTOF	splash10-0006-2590000000-31bc9fffa94c873f04af	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopropyl_laurate 20V, Positive-QTOF	splash10-03ec-8920000000-22bf63e8ef73eb46ab28	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopropyl_laurate 40V, Positive-QTOF	splash10-0006-9100000000-7acc49981126b8820f0d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopropyl_laurate 10V, Negative-QTOF	splash10-0006-4290000000-92b50bcaca9a7511d676	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopropyl_laurate 20V, Negative-QTOF	splash10-0a4i-9430000000-b0a7799a8407b0ce342c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopropyl_laurate 40V, Negative-QTOF	splash10-0a4i-9200000000-7a605880bacebe11ec7f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopropyl_laurate 10V, Negative-QTOF	splash10-001l-0980000000-4c16465d5bc55e007954	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopropyl_laurate 20V, Negative-QTOF	splash10-001i-3920000000-8bdd1d51c1c6a4cf191e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopropyl_laurate 40V, Negative-QTOF	splash10-0a4i-9310000000-f9318d05005511b44a3e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopropyl_laurate 10V, Positive-QTOF	splash10-0006-6390000000-2fe4f2d441fc8da3df05	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopropyl_laurate 20V, Positive-QTOF	splash10-0a4l-9100000000-db7750f9882fdc11253c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopropyl_laurate 40V, Positive-QTOF	splash10-052f-9000000000-eb29dc72a70b3912a12b	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

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)	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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25068

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

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 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Isopropyl_laurate (HMDB0059820)

MOL for HMDB0059820 (Isopropyl_laurate)

3D MOL for HMDB0059820 (Isopropyl_laurate)

3D SDF for HMDB0059820 (Isopropyl_laurate)

3D-SDF for HMDB0059820 (Isopropyl_laurate)

PDB for HMDB0059820 (Isopropyl_laurate)

3D PDB for HMDB0059820 (Isopropyl_laurate)

SMILES for HMDB0059820 (Isopropyl_laurate)

INCHI for HMDB0059820 (Isopropyl_laurate)

Structure for HMDB0059820 (Isopropyl_laurate)

3D Structure for HMDB0059820 (Isopropyl_laurate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra