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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:17:43 UTC

Update Date

2022-03-07 02:54:06 UTC

HMDB ID

HMDB0034451

Secondary Accession Numbers

HMDB34451

Metabolite Identification

Common Name

Ethyl oleate

Description

Ethyl oleate is found in sweet marjoram. Ethyl oleate is a flavouring ingredient.Ethyl oleate is the ester formed by the condensation of the fatty acid oleic acid and ethanol. It is a colorless to light yellow liquid. Ethyl oleate is produced by the body during ethanol intoxication

Structure

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

HMDB0034451
     RDKit          3D
Ethyl oleate
 60 59  0  0  0  0  0  0  0  0999 V2000
    9.1183    0.8957   -1.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9419   -0.0283    0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4646   -0.4398    0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6890    0.8164    0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2265    0.5514    0.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6899   -0.1009   -0.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2044   -0.4007   -0.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4381    0.8449   -0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651    0.6661   -0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3367   -0.4772   -0.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1558   -0.6231   -0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4464   -1.5255    0.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9143   -1.7783    0.9153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5787   -2.4317   -0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0411   -2.6280    0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7573   -1.3483    0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7412   -0.3688   -0.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5033    0.8378   -0.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9163    1.6310    0.4802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7943    1.1116   -0.6672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5421    2.2181   -0.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9603    3.5450   -0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0919    0.6973   -1.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3034    0.7621   -1.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1646    1.9673   -0.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1777    0.4666    1.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5886   -0.9232    0.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1828   -1.0288   -0.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3418   -1.0862    1.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8196    1.4326   -0.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0619    1.4028    1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6730    1.4731    0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0683   -0.1762    1.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8319    0.5310   -1.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2489   -1.0458   -0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0366   -1.0406    0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9793   -0.9808   -1.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7088    1.3100    0.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6622    1.6158   -1.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3774    1.5692   -0.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9121   -1.3732   -0.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5643   -1.0424   -1.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5810    0.3664   -0.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0736   -1.0588    1.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9313   -2.5065    0.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0152   -2.4506    1.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4164   -0.8244    1.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1205   -3.4244   -0.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5428   -1.8162   -1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5609   -3.1577   -0.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0809   -3.2449    0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4507   -0.8876    1.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8424   -1.6241    0.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3051   -0.8455   -1.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7311   -0.0487   -1.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5814    2.1223   -0.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6152    2.1748    0.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8098    4.2809   -0.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4021    3.4783   -1.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3296    3.9687    0.2072 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  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  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
 21 56  1  0
 21 57  1  0
 22 58  1  0
 22 59  1  0
 22 60  1  0
M  END

  Mrv0541 05061307492D          

 22 21  0  0  0  0            999 V2000
   12.8605    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  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  2  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 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22  4  1  0  0  0  0
 22 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034451

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h11-12H,3-10,13-19H2,1-2H3/b12-11+

> <INCHI_KEY>
LVGKNOAMLMIIKO-VAWYXSNFSA-N

> <FORMULA>
C20H38O2

> <MOLECULAR_WEIGHT>
310.5145

> <EXACT_MASS>
310.28718046

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
41.80060061378509

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl (9E)-octadec-9-enoate

> <ALOGPS_LOGP>
8.16

> <JCHEM_LOGP>
7.286500461666668

> <ALOGPS_LOGS>
-7.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.032123337017807

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
96.91989999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.17e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl oleate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034451
     RDKit          3D
Ethyl oleate
 60 59  0  0  0  0  0  0  0  0999 V2000
    9.1183    0.8957   -1.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9419   -0.0283    0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4646   -0.4398    0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6890    0.8164    0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2265    0.5514    0.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6899   -0.1009   -0.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2044   -0.4007   -0.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4381    0.8449   -0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651    0.6661   -0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3367   -0.4772   -0.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1558   -0.6231   -0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4464   -1.5255    0.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9143   -1.7783    0.9153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5787   -2.4317   -0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0411   -2.6280    0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7573   -1.3483    0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7412   -0.3688   -0.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5033    0.8378   -0.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9163    1.6310    0.4802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7943    1.1116   -0.6672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5421    2.2181   -0.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9603    3.5450   -0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0919    0.6973   -1.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3034    0.7621   -1.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1646    1.9673   -0.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1777    0.4666    1.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5886   -0.9232    0.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1828   -1.0288   -0.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3418   -1.0862    1.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8196    1.4326   -0.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0619    1.4028    1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6730    1.4731    0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0683   -0.1762    1.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8319    0.5310   -1.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2489   -1.0458   -0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0366   -1.0406    0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9793   -0.9808   -1.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7088    1.3100    0.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6622    1.6158   -1.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3774    1.5692   -0.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9121   -1.3732   -0.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5643   -1.0424   -1.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5810    0.3664   -0.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0736   -1.0588    1.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9313   -2.5065    0.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0152   -2.4506    1.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4164   -0.8244    1.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1205   -3.4244   -0.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5428   -1.8162   -1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5609   -3.1577   -0.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0809   -3.2449    0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4507   -0.8876    1.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8424   -1.6241    0.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3051   -0.8455   -1.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7311   -0.0487   -1.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5814    2.1223   -0.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6152    2.1748    0.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8098    4.2809   -0.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4021    3.4783   -1.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3296    3.9687    0.2072 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  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  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
 21 56  1  0
 21 57  1  0
 22 58  1  0
 22 59  1  0
 22 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      24.006   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      22.673   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.339   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.005   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.672   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.338   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.671   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2   22                                                       
CONECT    5    3    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   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22    4   20                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   42    0
END

COMPND    HMDB0034451
HETATM    1  C1  UNL     1       9.118   0.896  -1.007  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.942  -0.028   0.159  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.465  -0.440   0.253  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.689   0.816   0.441  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.227   0.551   0.567  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.690  -0.101  -0.654  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.204  -0.401  -0.613  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.438   0.845  -0.445  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.965   0.666  -0.405  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.337  -0.477  -0.506  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.156  -0.623  -0.462  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.446  -1.526   0.722  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.914  -1.778   0.915  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.579  -2.432  -0.247  1.00  0.00           C  
HETATM   15  C15 UNL     1      -5.041  -2.628   0.082  1.00  0.00           C  
HETATM   16  C16 UNL     1      -5.757  -1.348   0.367  1.00  0.00           C  
HETATM   17  C17 UNL     1      -5.741  -0.369  -0.777  1.00  0.00           C  
HETATM   18  C18 UNL     1      -6.503   0.838  -0.298  1.00  0.00           C  
HETATM   19  O1  UNL     1      -5.916   1.631   0.480  1.00  0.00           O  
HETATM   20  O2  UNL     1      -7.794   1.112  -0.667  1.00  0.00           O  
HETATM   21  C19 UNL     1      -8.542   2.218  -0.249  1.00  0.00           C  
HETATM   22  C20 UNL     1      -7.960   3.545  -0.612  1.00  0.00           C  
HETATM   23  H1  UNL     1      10.092   0.697  -1.537  1.00  0.00           H  
HETATM   24  H2  UNL     1       8.303   0.762  -1.735  1.00  0.00           H  
HETATM   25  H3  UNL     1       9.165   1.967  -0.672  1.00  0.00           H  
HETATM   26  H4  UNL     1       9.178   0.467   1.146  1.00  0.00           H  
HETATM   27  H5  UNL     1       9.589  -0.923   0.124  1.00  0.00           H  
HETATM   28  H6  UNL     1       7.183  -1.029  -0.619  1.00  0.00           H  
HETATM   29  H7  UNL     1       7.342  -1.086   1.161  1.00  0.00           H  
HETATM   30  H8  UNL     1       6.820   1.433  -0.491  1.00  0.00           H  
HETATM   31  H9  UNL     1       7.062   1.403   1.312  1.00  0.00           H  
HETATM   32  H10 UNL     1       4.673   1.473   0.852  1.00  0.00           H  
HETATM   33  H11 UNL     1       5.068  -0.176   1.416  1.00  0.00           H  
HETATM   34  H12 UNL     1       4.832   0.531  -1.580  1.00  0.00           H  
HETATM   35  H13 UNL     1       5.249  -1.046  -0.906  1.00  0.00           H  
HETATM   36  H14 UNL     1       3.037  -1.041   0.304  1.00  0.00           H  
HETATM   37  H15 UNL     1       2.979  -0.981  -1.519  1.00  0.00           H  
HETATM   38  H16 UNL     1       2.709   1.310   0.547  1.00  0.00           H  
HETATM   39  H17 UNL     1       2.662   1.616  -1.209  1.00  0.00           H  
HETATM   40  H18 UNL     1       0.377   1.569  -0.281  1.00  0.00           H  
HETATM   41  H19 UNL     1       0.912  -1.373  -0.629  1.00  0.00           H  
HETATM   42  H20 UNL     1      -1.564  -1.042  -1.388  1.00  0.00           H  
HETATM   43  H21 UNL     1      -1.581   0.366  -0.276  1.00  0.00           H  
HETATM   44  H22 UNL     1      -1.074  -1.059   1.665  1.00  0.00           H  
HETATM   45  H23 UNL     1      -0.931  -2.506   0.624  1.00  0.00           H  
HETATM   46  H24 UNL     1      -3.015  -2.451   1.790  1.00  0.00           H  
HETATM   47  H25 UNL     1      -3.416  -0.824   1.208  1.00  0.00           H  
HETATM   48  H26 UNL     1      -3.120  -3.424  -0.392  1.00  0.00           H  
HETATM   49  H27 UNL     1      -3.543  -1.816  -1.177  1.00  0.00           H  
HETATM   50  H28 UNL     1      -5.561  -3.158  -0.744  1.00  0.00           H  
HETATM   51  H29 UNL     1      -5.081  -3.245   0.999  1.00  0.00           H  
HETATM   52  H30 UNL     1      -5.451  -0.888   1.327  1.00  0.00           H  
HETATM   53  H31 UNL     1      -6.842  -1.624   0.517  1.00  0.00           H  
HETATM   54  H32 UNL     1      -6.305  -0.846  -1.621  1.00  0.00           H  
HETATM   55  H33 UNL     1      -4.731  -0.049  -1.072  1.00  0.00           H  
HETATM   56  H34 UNL     1      -9.581   2.122  -0.625  1.00  0.00           H  
HETATM   57  H35 UNL     1      -8.615   2.175   0.875  1.00  0.00           H  
HETATM   58  H36 UNL     1      -8.810   4.281  -0.727  1.00  0.00           H  
HETATM   59  H37 UNL     1      -7.402   3.478  -1.555  1.00  0.00           H  
HETATM   60  H38 UNL     1      -7.330   3.969   0.207  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   19   20
CONECT   20   21
CONECT   21   22   56   57
CONECT   22   58   59   60
END

HMDB0034451
     RDKit          3D
Ethyl oleate
 60 59  0  0  0  0  0  0  0  0999 V2000
    9.1183    0.8957   -1.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9419   -0.0283    0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4646   -0.4398    0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6890    0.8164    0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2265    0.5514    0.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6899   -0.1009   -0.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2044   -0.4007   -0.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4381    0.8449   -0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651    0.6661   -0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3367   -0.4772   -0.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1558   -0.6231   -0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4464   -1.5255    0.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9143   -1.7783    0.9153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5787   -2.4317   -0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0411   -2.6280    0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7573   -1.3483    0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7412   -0.3688   -0.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5033    0.8378   -0.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9163    1.6310    0.4802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7943    1.1116   -0.6672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5421    2.2181   -0.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9603    3.5450   -0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0919    0.6973   -1.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3034    0.7621   -1.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1646    1.9673   -0.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1777    0.4666    1.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5886   -0.9232    0.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1828   -1.0288   -0.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3418   -1.0862    1.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8196    1.4326   -0.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0619    1.4028    1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6730    1.4731    0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0683   -0.1762    1.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8319    0.5310   -1.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2489   -1.0458   -0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0366   -1.0406    0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9793   -0.9808   -1.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7088    1.3100    0.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6622    1.6158   -1.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3774    1.5692   -0.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9121   -1.3732   -0.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5643   -1.0424   -1.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5810    0.3664   -0.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0736   -1.0588    1.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9313   -2.5065    0.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0152   -2.4506    1.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4164   -0.8244    1.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1205   -3.4244   -0.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5428   -1.8162   -1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5609   -3.1577   -0.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0809   -3.2449    0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4507   -0.8876    1.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8424   -1.6241    0.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3051   -0.8455   -1.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7311   -0.0487   -1.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5814    2.1223   -0.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6152    2.1748    0.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8098    4.2809   -0.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4021    3.4783   -1.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3296    3.9687    0.2072 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  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  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
 21 56  1  0
 21 57  1  0
 22 58  1  0
 22 59  1  0
 22 60  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ethyl oleic acid	Generator
(Z)-9-Octadecenoic acid ethyl ester	HMDB
9-Octadecenoic acid (Z)-, ethyl ester	HMDB
Elaidic acid ethyl ester	HMDB
Ethyl (9Z)-9-octadecenoate	HMDB
Ethyl cis-9-octadecenoate	HMDB
Ethyl Z-9-octadecenoate	HMDB
FEMA 2450	HMDB
Oleic acid ethyl ester	HMDB

Chemical Formula

C₂₀H₃₈O₂

Average Molecular Weight

310.5145

Monoisotopic Molecular Weight

310.28718046

IUPAC Name

ethyl (9E)-octadec-9-enoate

Traditional Name

ethyl oleate

CAS Registry Number

111-62-6

SMILES

CCCCCCCC\C=C\CCCCCCCC(=O)OCC

InChI Identifier

InChI=1S/C20H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h11-12H,3-10,13-19H2,1-2H3/b12-11+

InChI Key

LVGKNOAMLMIIKO-VAWYXSNFSA-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

Not Available

Ontology

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0034451)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034451)

Source

Endogenous

Endogenous (HMDB: HMDB0034451)

Plant

Plant (HMDB: HMDB0034451)

Animal

Animal (HMDB: HMDB0034451)

Exogenous

Food

Food (HMDB: HMDB0034451)

Herb and spice

Herb

Sweet marjoram (FooDB: FOOD00122)

Spice

White mustard (FooDB: FOOD00413)

Exogenous (HMDB: HMDB0034451)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0034451)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0034451)

Lipid metabolism pathway (HMDB: HMDB0034451)

Cellular process

Cell signaling (HMDB: HMDB0034451)

Biochemical process

Lipid transport (HMDB: HMDB0034451)

Role

Biological role

Calcium antagonist (HMDB: HMDB0034451)
Energy source (HMDB: HMDB0034451)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034451)

Food and nutrition

Food additive

Flavoring agent

Flavor (HMDB: HMDB0034451)
Flavoring Agent (HMDB: HMDB0034451)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	-32 °C	Not Available
Boiling Point	205.00 to 208.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.00058 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	2.2e-05 g/L	ALOGPS
logP	8.16	ALOGPS
logP	7.29	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	96.92 m³·mol⁻¹	ChemAxon
Polarizability	41.8 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]+	183.795	31661259
DarkChem	[M-H]-	185.198	31661259
DeepCCS	[M+H]+	186.926	30932474
DeepCCS	[M-H]-	183.98	30932474
DeepCCS	[M-2H]-	219.092	30932474
DeepCCS	[M+Na]+	195.382	30932474
AllCCS	[M+H]+	189.2	32859911
AllCCS	[M+H-H2O]+	186.5	32859911
AllCCS	[M+NH4]+	191.7	32859911
AllCCS	[M+Na]+	192.5	32859911
AllCCS	[M-H]-	186.2	32859911
AllCCS	[M+Na-2H]-	188.2	32859911
AllCCS	[M+HCOO]-	190.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ethyl oleate	CCCCCCCC\C=C\CCCCCCCC(=O)OCC	2502.7	Standard polar	33892256
Ethyl oleate	CCCCCCCC\C=C\CCCCCCCC(=O)OCC	2124.0	Standard non polar	33892256
Ethyl oleate	CCCCCCCC\C=C\CCCCCCCC(=O)OCC	2196.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Ethyl oleate EI-B (Non-derivatized)	splash10-0udi-9310000000-09258099745f0ed4ee7d	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Ethyl oleate EI-B (Non-derivatized)	splash10-0udi-9310000000-09258099745f0ed4ee7d	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl oleate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0kts-4790000000-b8ac12263c8a2335c308	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl oleate 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 - Ethyl oleate 10V, Positive-QTOF	splash10-03di-1179000000-b8150ed46b6787b04ea3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl oleate 20V, Positive-QTOF	splash10-02g2-6591000000-96a12d45ca808758485a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl oleate 40V, Positive-QTOF	splash10-00kf-9830000000-273defed8a72312427f1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl oleate 10V, Negative-QTOF	splash10-0bt9-1069000000-ab88912a0d39dbcb4b28	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl oleate 20V, Negative-QTOF	splash10-08fs-5093000000-a014d9c80189c6faac52	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl oleate 40V, Negative-QTOF	splash10-052p-9050000000-99b1b1781e305d1f8eea	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl oleate 10V, Positive-QTOF	splash10-03di-3289000000-a0053e1896fa156967bc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl oleate 20V, Positive-QTOF	splash10-07vj-9531000000-5df584a9282dc2d34ad1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl oleate 40V, Positive-QTOF	splash10-0a4l-9100000000-4c209b6ad923ce3d8c96	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl oleate 10V, Negative-QTOF	splash10-03di-0094000000-17b5f218fc28b0ecf584	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl oleate 20V, Negative-QTOF	splash10-03di-2091000000-cf990ca8c6f6662bc54e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl oleate 40V, Negative-QTOF	splash10-0006-9120000000-49bf5a0d3233aa63e066	2021-09-24	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Ethyl oleate

METLIN ID

Not Available

PubChem Compound

5364430

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1023041

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Holian O, Ruiz C, Kumar R, Nyhus LM: Response of brain protein kinase C isozymes to ethyl oleate, an alcohol metabolite. Brain Res. 1991 Aug 30;558(1):98-100. [PubMed:1933386 ]
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 Ethyl oleate (HMDB0034451)

MOL for HMDB0034451 (Ethyl oleate)

3D MOL for HMDB0034451 (Ethyl oleate)

3D SDF for HMDB0034451 (Ethyl oleate)

3D-SDF for HMDB0034451 (Ethyl oleate)

PDB for HMDB0034451 (Ethyl oleate)

3D PDB for HMDB0034451 (Ethyl oleate)

SMILES for HMDB0034451 (Ethyl oleate)

INCHI for HMDB0034451 (Ethyl oleate)

Structure for HMDB0034451 (Ethyl oleate)

3D Structure for HMDB0034451 (Ethyl oleate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra