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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:22:25 UTC

Update Date

2022-03-07 02:55:12 UTC

HMDB ID

HMDB0037127

Secondary Accession Numbers

HMDB37127

Metabolite Identification

Common Name

Oleyl acetate

Description

Oleyl acetate, also known as oleyl acetic acid, belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Based on a literature review a small amount of articles have been published on Oleyl acetate.

Structure

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

HMDB0037127
     RDKit          3D
Oleyl acetate
 60 59  0  0  0  0  0  0  0  0999 V2000
    7.7306    0.7100    2.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7479   -0.4279    1.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5160   -0.4056    0.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2577   -0.5195    1.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0489   -0.4574    0.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0784   -1.5626   -0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9379   -1.7289   -1.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5144   -0.6721   -2.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0039    0.5480   -1.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7156    0.9368   -1.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1489    2.1641   -1.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0422    1.7879   -0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0694    1.1442   -1.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3162    0.7447   -0.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2533    0.1118   -1.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5448   -0.3454   -0.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3700   -1.3815    0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7461   -1.7455    0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4307   -0.6283    1.1905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9691    0.1120    2.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7403    1.2900    2.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8899   -0.2140    2.8074 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7560    1.0584    2.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3372    0.3136    3.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1319    1.5677    2.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182   -0.2666    0.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8792   -1.3962    2.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5409    0.5553    0.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6315   -1.2795    0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1676    0.3845    2.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1555   -1.4265    2.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2994    0.5019   -0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0973   -0.4026    1.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0371   -1.5295   -1.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1673   -2.5354    0.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0078   -2.0694   -0.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1536   -2.6985   -1.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6802   -1.1137   -2.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -0.4309   -3.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.2331   -0.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1516    0.3056   -2.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9019    2.7484   -0.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2387    2.8321   -2.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6670    1.0255    0.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4251    2.6304    0.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3791    1.7841   -2.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6603    0.1972   -1.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0781    0.1015    0.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7543    1.7012   -0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6995   -0.7111   -2.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4940    0.9002   -2.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0566    0.5322   -0.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1395   -0.8147   -1.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7175   -0.9481    0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8572   -2.2535   -0.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3017   -2.1846   -0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6645   -2.5436    1.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8328    1.1287    2.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4365    2.2178    2.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4508    1.4242    3.8334 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  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 18 57  1  0
 21 58  1  0
 21 59  1  0
 21 60  1  0
M  END


  Mrv0541 05061309352D          

 22 21  0  0  0  0            999 V2000
  -11.9842   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2697   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5552   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8408   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1263   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4118   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6974   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9829   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2684   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5539   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8395   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1618   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  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  2  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 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20  2  1  0  0  0  0
 21 20  2  0  0  0  0
 22 19  1  0  0  0  0
 22 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037127

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCC\C=C\CCCCCCCCOC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21/h10-11H,3-9,12-19H2,1-2H3/b11-10+

> <INCHI_KEY>
GYGAZRPDUOHMAF-ZHACJKMWSA-N

> <FORMULA>
C20H38O2

> <MOLECULAR_WEIGHT>
310.5145

> <EXACT_MASS>
310.28718046

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
41.97116840654998

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9E)-octadec-9-en-1-yl acetate

> <ALOGPS_LOGP>
8.31

> <JCHEM_LOGP>
7.108487009666667

> <ALOGPS_LOGS>
-7.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.993812176968582

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
96.81699999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.84e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9E)-octadec-9-en-1-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037127
     RDKit          3D
Oleyl acetate
 60 59  0  0  0  0  0  0  0  0999 V2000
    7.7306    0.7100    2.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7479   -0.4279    1.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5160   -0.4056    0.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2577   -0.5195    1.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0489   -0.4574    0.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0784   -1.5626   -0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9379   -1.7289   -1.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5144   -0.6721   -2.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0039    0.5480   -1.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7156    0.9368   -1.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1489    2.1641   -1.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0422    1.7879   -0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0694    1.1442   -1.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3162    0.7447   -0.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2533    0.1118   -1.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5448   -0.3454   -0.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3700   -1.3815    0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7461   -1.7455    0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4307   -0.6283    1.1905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9691    0.1120    2.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7403    1.2900    2.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8899   -0.2140    2.8074 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7560    1.0584    2.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3372    0.3136    3.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1319    1.5677    2.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182   -0.2666    0.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8792   -1.3962    2.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5409    0.5553    0.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6315   -1.2795    0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1676    0.3845    2.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1555   -1.4265    2.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2994    0.5019   -0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0973   -0.4026    1.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0371   -1.5295   -1.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1673   -2.5354    0.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0078   -2.0694   -0.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1536   -2.6985   -1.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6802   -1.1137   -2.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -0.4309   -3.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.2331   -0.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1516    0.3056   -2.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9019    2.7484   -0.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2387    2.8321   -2.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6670    1.0255    0.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4251    2.6304    0.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3791    1.7841   -2.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6603    0.1972   -1.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0781    0.1015    0.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7543    1.7012   -0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6995   -0.7111   -2.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4940    0.9002   -2.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0566    0.5322   -0.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1395   -0.8147   -1.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7175   -0.9481    0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8572   -2.2535   -0.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3017   -2.1846   -0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6645   -2.5436    1.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8328    1.1287    2.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4365    2.2178    2.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4508    1.4242    3.8334 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  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 18 57  1  0
 21 58  1  0
 21 59  1  0
 21 60  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0     -22.371  -4.565   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.303  -4.565   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -21.037  -5.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -19.703  -4.565   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -18.369  -5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -17.036  -4.565   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -15.702  -5.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -14.368  -4.565   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -13.035  -5.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -11.701  -4.565   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -10.367  -5.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.034  -4.565   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.700  -5.335   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.366  -4.565   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.033  -5.335   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.699  -4.565   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.365  -5.335   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.032  -4.565   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.302  -5.335   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.969  -5.335   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.969  -6.875   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.636  -4.565   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   20                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   22                                                       
CONECT   20    2   21   22                                                  
CONECT   21   20                                                            
CONECT   22   19   20                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   42    0
END

COMPND    HMDB0037127
HETATM    1  C1  UNL     1       7.731   0.710   2.630  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.748  -0.428   1.645  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.516  -0.406   0.741  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.258  -0.519   1.517  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.049  -0.457   0.569  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.078  -1.563  -0.404  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.938  -1.729  -1.314  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.514  -0.672  -2.246  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.004   0.548  -1.619  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.716   0.937  -1.879  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.149   2.164  -1.269  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.042   1.788  -0.432  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.069   1.144  -1.292  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.316   0.745  -0.515  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.253   0.112  -1.518  1.00  0.00           C  
HETATM   16  C16 UNL     1      -5.545  -0.345  -0.923  1.00  0.00           C  
HETATM   17  C17 UNL     1      -5.370  -1.382   0.164  1.00  0.00           C  
HETATM   18  C18 UNL     1      -6.746  -1.746   0.666  1.00  0.00           C  
HETATM   19  O1  UNL     1      -7.431  -0.628   1.191  1.00  0.00           O  
HETATM   20  C19 UNL     1      -6.969   0.112   2.263  1.00  0.00           C  
HETATM   21  C20 UNL     1      -7.740   1.290   2.775  1.00  0.00           C  
HETATM   22  O2  UNL     1      -5.890  -0.214   2.807  1.00  0.00           O  
HETATM   23  H1  UNL     1       8.756   1.058   2.801  1.00  0.00           H  
HETATM   24  H2  UNL     1       7.337   0.314   3.589  1.00  0.00           H  
HETATM   25  H3  UNL     1       7.132   1.568   2.262  1.00  0.00           H  
HETATM   26  H4  UNL     1       8.618  -0.267   0.973  1.00  0.00           H  
HETATM   27  H5  UNL     1       7.879  -1.396   2.130  1.00  0.00           H  
HETATM   28  H6  UNL     1       6.541   0.555   0.197  1.00  0.00           H  
HETATM   29  H7  UNL     1       6.632  -1.279   0.050  1.00  0.00           H  
HETATM   30  H8  UNL     1       5.168   0.384   2.174  1.00  0.00           H  
HETATM   31  H9  UNL     1       5.156  -1.427   2.111  1.00  0.00           H  
HETATM   32  H10 UNL     1       4.299   0.502  -0.008  1.00  0.00           H  
HETATM   33  H11 UNL     1       3.097  -0.403   1.089  1.00  0.00           H  
HETATM   34  H12 UNL     1       5.037  -1.530  -1.000  1.00  0.00           H  
HETATM   35  H13 UNL     1       4.167  -2.535   0.182  1.00  0.00           H  
HETATM   36  H14 UNL     1       2.008  -2.069  -0.727  1.00  0.00           H  
HETATM   37  H15 UNL     1       3.154  -2.698  -1.899  1.00  0.00           H  
HETATM   38  H16 UNL     1       1.680  -1.114  -2.873  1.00  0.00           H  
HETATM   39  H17 UNL     1       3.310  -0.431  -3.016  1.00  0.00           H  
HETATM   40  H18 UNL     1       2.501   1.233  -0.962  1.00  0.00           H  
HETATM   41  H19 UNL     1       0.152   0.306  -2.549  1.00  0.00           H  
HETATM   42  H20 UNL     1       0.902   2.748  -0.712  1.00  0.00           H  
HETATM   43  H21 UNL     1      -0.239   2.832  -2.088  1.00  0.00           H  
HETATM   44  H22 UNL     1      -0.667   1.026   0.311  1.00  0.00           H  
HETATM   45  H23 UNL     1      -1.425   2.630   0.173  1.00  0.00           H  
HETATM   46  H24 UNL     1      -2.379   1.784  -2.131  1.00  0.00           H  
HETATM   47  H25 UNL     1      -1.660   0.197  -1.721  1.00  0.00           H  
HETATM   48  H26 UNL     1      -3.078   0.102   0.338  1.00  0.00           H  
HETATM   49  H27 UNL     1      -3.754   1.701  -0.123  1.00  0.00           H  
HETATM   50  H28 UNL     1      -3.700  -0.711  -2.015  1.00  0.00           H  
HETATM   51  H29 UNL     1      -4.494   0.900  -2.264  1.00  0.00           H  
HETATM   52  H30 UNL     1      -6.057   0.532  -0.481  1.00  0.00           H  
HETATM   53  H31 UNL     1      -6.140  -0.815  -1.724  1.00  0.00           H  
HETATM   54  H32 UNL     1      -4.718  -0.948   0.939  1.00  0.00           H  
HETATM   55  H33 UNL     1      -4.857  -2.253  -0.288  1.00  0.00           H  
HETATM   56  H34 UNL     1      -7.302  -2.185  -0.160  1.00  0.00           H  
HETATM   57  H35 UNL     1      -6.665  -2.544   1.455  1.00  0.00           H  
HETATM   58  H36 UNL     1      -8.833   1.129   2.716  1.00  0.00           H  
HETATM   59  H37 UNL     1      -7.437   2.218   2.238  1.00  0.00           H  
HETATM   60  H38 UNL     1      -7.451   1.424   3.833  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3   26   27
CONECT    3    4   28   29
CONECT    4    5   30   31
CONECT    5    6   32   33
CONECT    6    7   34   35
CONECT    7    8   36   37
CONECT    8    9   38   39
CONECT    9   10   10   40
CONECT   10   11   41
CONECT   11   12   42   43
CONECT   12   13   44   45
CONECT   13   14   46   47
CONECT   14   15   48   49
CONECT   15   16   50   51
CONECT   16   17   52   53
CONECT   17   18   54   55
CONECT   18   19   56   57
CONECT   19   20
CONECT   20   21   22   22
CONECT   21   58   59   60
END

HMDB0037127
     RDKit          3D
Oleyl acetate
 60 59  0  0  0  0  0  0  0  0999 V2000
    7.7306    0.7100    2.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7479   -0.4279    1.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5160   -0.4056    0.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2577   -0.5195    1.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0489   -0.4574    0.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0784   -1.5626   -0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9379   -1.7289   -1.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5144   -0.6721   -2.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0039    0.5480   -1.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7156    0.9368   -1.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1489    2.1641   -1.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0422    1.7879   -0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0694    1.1442   -1.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3162    0.7447   -0.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2533    0.1118   -1.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5448   -0.3454   -0.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3700   -1.3815    0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7461   -1.7455    0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4307   -0.6283    1.1905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9691    0.1120    2.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7403    1.2900    2.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8899   -0.2140    2.8074 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7560    1.0584    2.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3372    0.3136    3.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1319    1.5677    2.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182   -0.2666    0.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8792   -1.3962    2.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5409    0.5553    0.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6315   -1.2795    0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1676    0.3845    2.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1555   -1.4265    2.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2994    0.5019   -0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0973   -0.4026    1.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0371   -1.5295   -1.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1673   -2.5354    0.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0078   -2.0694   -0.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1536   -2.6985   -1.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6802   -1.1137   -2.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -0.4309   -3.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.2331   -0.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1516    0.3056   -2.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9019    2.7484   -0.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2387    2.8321   -2.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6670    1.0255    0.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4251    2.6304    0.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3791    1.7841   -2.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6603    0.1972   -1.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0781    0.1015    0.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7543    1.7012   -0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6995   -0.7111   -2.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4940    0.9002   -2.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0566    0.5322   -0.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1395   -0.8147   -1.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7175   -0.9481    0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8572   -2.2535   -0.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3017   -2.1846   -0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6645   -2.5436    1.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8328    1.1287    2.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4365    2.2178    2.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4508    1.4242    3.8334 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  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 18 57  1  0
 21 58  1  0
 21 59  1  0
 21 60  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Oleyl acetic acid	Generator
9-Octadecen-1-yl acetate	HMDB
Acetate(Z)-9-octadecen-1-ol	HMDB
Acetic acid oleyl ester	HMDB
Acetic acid, 9-octadecenyl ester	HMDB
Acetic acid, oleyl ester	HMDB
Z-9-Octadecen-1-ol acetate	HMDB
9-Octadecenyl acetic acid	Generator

Chemical Formula

C₂₀H₃₈O₂

Average Molecular Weight

310.5145

Monoisotopic Molecular Weight

310.28718046

IUPAC Name

(9E)-octadec-9-en-1-yl acetate

Traditional Name

(9E)-octadec-9-en-1-yl acetate

CAS Registry Number

693-80-1

SMILES

CCCCCCCC\C=C\CCCCCCCCOC(C)=O

InChI Identifier

InChI=1S/C20H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21/h10-11H,3-9,12-19H2,1-2H3/b11-10+

InChI Key

GYGAZRPDUOHMAF-ZHACJKMWSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohol esters

Direct Parent

Fatty alcohol esters

Alternative Parents

Substituents

Fatty alcohol 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 (LMFA07010397 )

Ontology

Physiological effect

Organoleptic effect

Odor

fatty

Disposition

Biological location

Cytoplasm (HMDB: HMDB0037127)
Cell membrane (HMDB: HMDB0037127)

Biofluid or Excreta

Urine (HMDB: HMDB0037127)

Cellular substructure

Extracellular (HMDB: HMDB0037127)
Membrane (HMDB: HMDB0037127)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037127)

Source

Endogenous

Endogenous (HMDB: HMDB0037127)

Animal

Animal (HMDB: HMDB0037127)

Exogenous

Food

Food (HMDB: HMDB0037127)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0037127)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0037127)

Cellular process

Cell signaling (HMDB: HMDB0037127)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0037127)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0037127)

Nutrient

Nutrient (HMDB: HMDB0037127)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0037127)

Emulsifier (HMDB: HMDB0037127)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	205.00 to 207.00 °C. @ 13.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.0024 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	8.692 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.8e-05 g/L	ALOGPS
logP	8.31	ALOGPS
logP	7.11	ChemAxon
logS	-7.2	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	17	ChemAxon
Refractivity	96.82 m³·mol⁻¹	ChemAxon
Polarizability	41.97 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]+	183.337	31661259
DarkChem	[M-H]-	183.894	31661259
DeepCCS	[M+H]+	186.943	30932474
DeepCCS	[M-H]-	183.223	30932474
DeepCCS	[M-2H]-	219.469	30932474
DeepCCS	[M+Na]+	195.758	30932474
AllCCS	[M+H]+	188.9	32859911
AllCCS	[M+H-H2O]+	186.2	32859911
AllCCS	[M+NH4]+	191.5	32859911
AllCCS	[M+Na]+	192.2	32859911
AllCCS	[M-H]-	186.0	32859911
AllCCS	[M+Na-2H]-	187.8	32859911
AllCCS	[M+HCOO]-	190.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Oleyl acetate	CCCCCCCC\C=C\CCCCCCCCOC(C)=O	2556.3	Standard polar	33892256
Oleyl acetate	CCCCCCCC\C=C\CCCCCCCCOC(C)=O	2156.8	Standard non polar	33892256
Oleyl acetate	CCCCCCCC\C=C\CCCCCCCCOC(C)=O	2218.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Oleyl acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f6x-9360000000-6b5f435cdfa5bbce80fe	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oleyl acetate 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 - Oleyl acetate 10V, Positive-QTOF	splash10-03di-2159000000-3624c917cd597fd31643	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleyl acetate 20V, Positive-QTOF	splash10-0udi-4891000000-0799cbe514434d8bb92a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleyl acetate 40V, Positive-QTOF	splash10-0006-9830000000-43b114bbc9099137ee84	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleyl acetate 10V, Negative-QTOF	splash10-0a4i-4029000000-ea9f53ae02975347d63b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleyl acetate 20V, Negative-QTOF	splash10-0a4i-9022000000-d85f2ef96b847863c094	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleyl acetate 40V, Negative-QTOF	splash10-0a4i-9010000000-029957baa57b8f8d2905	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleyl acetate 10V, Negative-QTOF	splash10-0a4i-9002000000-bd2519b6357f753b742a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleyl acetate 20V, Negative-QTOF	splash10-0a4i-9000000000-c01bbbf5bed889264ddb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleyl acetate 40V, Negative-QTOF	splash10-0a4i-9000000000-07e4de6aacfc7822ca23	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleyl acetate 10V, Positive-QTOF	splash10-03di-4369000000-c38b12ee27f03b51f637	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleyl acetate 20V, Positive-QTOF	splash10-0btc-9431000000-f4aa17cf8f812913650f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleyl acetate 40V, Positive-QTOF	splash10-0537-9000000000-524b3413dfcb032f5c4b	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB016121

KNApSAcK ID

C00051289

Chemspider ID

4519145

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5367657

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1048311

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 Oleyl acetate (HMDB0037127)

MOL for HMDB0037127 (Oleyl acetate)

3D MOL for HMDB0037127 (Oleyl acetate)

3D SDF for HMDB0037127 (Oleyl acetate)

3D-SDF for HMDB0037127 (Oleyl acetate)

PDB for HMDB0037127 (Oleyl acetate)

3D PDB for HMDB0037127 (Oleyl acetate)

SMILES for HMDB0037127 (Oleyl acetate)

INCHI for HMDB0037127 (Oleyl acetate)

Structure for HMDB0037127 (Oleyl acetate)

3D Structure for HMDB0037127 (Oleyl acetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra