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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:32:42 UTC

Update Date

2022-03-07 02:52:17 UTC

HMDB ID

HMDB0029797

Secondary Accession Numbers

HMDB29797

Metabolite Identification

Common Name

(Z)-15-Oxo-11-eicosenoic acid

Description

(Z)-15-Oxo-11-eicosenoic acid, also known as (11E)-15-oxoicos-11-enoate, belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Based on a literature review a small amount of articles have been published on (Z)-15-Oxo-11-eicosenoic acid.

Structure

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

HMDB0029797
     RDKit          3D
(Z)-15-Oxo-11-eicosenoic acid
 59 58  0  0  0  0  0  0  0  0999 V2000
    8.5230    0.5611   -1.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9454   -0.0567   -0.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0375    0.9483    0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4566    0.3605    1.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6561   -0.8716    1.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5066   -0.6261    0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1998    0.4608   -0.1544 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6808   -1.7800   -0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5118   -1.4002   -1.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5916   -0.4777   -0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3082   -0.8000   -0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6229    0.1264    0.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7983    0.5039   -0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6761    1.4392    0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2069    0.8892    1.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0111   -0.3317    1.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3039   -0.4533    1.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1805   -0.3592   -0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4976   -0.5211   -1.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5160    0.5048   -0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7411    0.2366   -1.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7999    0.5034   -2.7036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8488   -0.3164   -0.8808 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9314   -0.3034   -2.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7511    1.0988   -2.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3734    1.2228   -1.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7912   -0.3469    0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3678   -0.9256   -0.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6456    1.8539    0.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2413    1.3088   -0.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2596    0.1530    2.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7931    1.1541    1.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3278   -1.6900    0.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2537   -1.2915    2.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2873   -2.5525   -0.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3116   -2.2578    0.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9394   -2.2962   -1.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8482   -0.8403   -1.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8963    0.4890    0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0347   -1.7475   -0.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0280   -0.3727    1.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0587    1.0232    0.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4581    1.1212   -1.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3142   -0.3559   -0.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2942    2.0946   -0.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8680    2.2141    0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3208    0.8107    2.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7952    1.7465    2.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4087   -1.2582    1.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2504   -0.5013    2.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9856    0.3667    1.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7686   -1.4219    1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5486   -1.2250   -0.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7752    0.6097   -0.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9369   -1.5286   -0.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3023   -0.4241   -2.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7802    0.4873    0.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1491    1.5349   -0.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1555   -1.2692   -1.0210 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  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
 21 22  2  0
 21 23  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  0
 19 56  1  0
 20 57  1  0
 20 58  1  0
 23 59  1  0
M  END


  Mrv0541 02241210592D          

 23 22  0  0  0  0            999 V2000
   -7.1507   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4362   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7200   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0056   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2911   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5748   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8604   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1459   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4297   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7153   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7153   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4297   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1442   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8604   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5748   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2893   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0056   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7200   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4345   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1507   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5748    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4345    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029797

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC(=O)CC\C=C\CCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H36O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h9,11H,2-8,10,12-18H2,1H3,(H,22,23)/b11-9+

> <INCHI_KEY>
BMSUKKKAAVHUEW-PKNBQFBNSA-N

> <FORMULA>
C20H36O3

> <MOLECULAR_WEIGHT>
324.498

> <EXACT_MASS>
324.266445018

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
41.67005489183917

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(11E)-15-oxoicos-11-enoic acid

> <ALOGPS_LOGP>
6.65

> <JCHEM_LOGP>
6.493718055666667

> <ALOGPS_LOGS>
-5.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228778

> <JCHEM_PKA_STRONGEST_BASIC>
-7.352649748556608

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
97.24559999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.96e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(11E)-15-oxoicos-11-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029797
     RDKit          3D
(Z)-15-Oxo-11-eicosenoic acid
 59 58  0  0  0  0  0  0  0  0999 V2000
    8.5230    0.5611   -1.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9454   -0.0567   -0.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0375    0.9483    0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4566    0.3605    1.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6561   -0.8716    1.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5066   -0.6261    0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1998    0.4608   -0.1544 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6808   -1.7800   -0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5118   -1.4002   -1.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5916   -0.4777   -0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3082   -0.8000   -0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6229    0.1264    0.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7983    0.5039   -0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6761    1.4392    0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2069    0.8892    1.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0111   -0.3317    1.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3039   -0.4533    1.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1805   -0.3592   -0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4976   -0.5211   -1.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5160    0.5048   -0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7411    0.2366   -1.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7999    0.5034   -2.7036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8488   -0.3164   -0.8808 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9314   -0.3034   -2.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7511    1.0988   -2.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3734    1.2228   -1.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7912   -0.3469    0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3678   -0.9256   -0.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6456    1.8539    0.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2413    1.3088   -0.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2596    0.1530    2.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7931    1.1541    1.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3278   -1.6900    0.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2537   -1.2915    2.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2873   -2.5525   -0.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3116   -2.2578    0.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9394   -2.2962   -1.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8482   -0.8403   -1.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8963    0.4890    0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0347   -1.7475   -0.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0280   -0.3727    1.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0587    1.0232    0.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4581    1.1212   -1.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3142   -0.3559   -0.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2942    2.0946   -0.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8680    2.2141    0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3208    0.8107    2.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7952    1.7465    2.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4087   -1.2582    1.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2504   -0.5013    2.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9856    0.3667    1.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7686   -1.4219    1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5486   -1.2250   -0.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7752    0.6097   -0.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9369   -1.5286   -0.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3023   -0.4241   -2.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7802    0.4873    0.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1491    1.5349   -0.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1555   -1.2692   -1.0210 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  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
 21 22  2  0
 21 23  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  0
 19 56  1  0
 20 57  1  0
 20 58  1  0
 23 59  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0     -13.348  -1.155   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.014  -0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.677  -1.155   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.344  -0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.010  -1.155   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.673  -0.385   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.339  -1.155   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.006  -0.385   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.669  -1.155   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.335  -0.385   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.001  -1.155   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.335  -0.385   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.669  -1.155   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.003  -0.385   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.339  -1.155   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.673  -0.385   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.007  -1.155   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.344  -0.385   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.677  -1.155   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.011  -0.385   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      13.348  -1.155   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -6.673   1.155   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      12.011   1.155   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   22                                                  
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   23                                                  
CONECT   21   20                                                            
CONECT   22    6                                                            
CONECT   23   20                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   44    0
END

COMPND    HMDB0029797
HETATM    1  C1  UNL     1       8.523   0.561  -1.835  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.945  -0.057  -0.570  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.038   0.948   0.121  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.457   0.360   1.373  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.656  -0.872   1.090  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.507  -0.626   0.227  1.00  0.00           C  
HETATM    7  O1  UNL     1       4.200   0.461  -0.154  1.00  0.00           O  
HETATM    8  C7  UNL     1       3.681  -1.780  -0.197  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.512  -1.400  -1.074  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.592  -0.478  -0.358  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.308  -0.800  -0.133  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.623   0.126   0.587  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.798   0.504  -0.281  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.676   1.439   0.530  1.00  0.00           C  
HETATM   15  C14 UNL     1      -3.207   0.889   1.782  1.00  0.00           C  
HETATM   16  C15 UNL     1      -4.011  -0.332   1.829  1.00  0.00           C  
HETATM   17  C16 UNL     1      -5.304  -0.453   1.125  1.00  0.00           C  
HETATM   18  C17 UNL     1      -5.181  -0.359  -0.341  1.00  0.00           C  
HETATM   19  C18 UNL     1      -6.498  -0.521  -1.076  1.00  0.00           C  
HETATM   20  C19 UNL     1      -7.516   0.505  -0.706  1.00  0.00           C  
HETATM   21  C20 UNL     1      -8.741   0.237  -1.486  1.00  0.00           C  
HETATM   22  O2  UNL     1      -8.800   0.503  -2.704  1.00  0.00           O  
HETATM   23  O3  UNL     1      -9.849  -0.316  -0.881  1.00  0.00           O  
HETATM   24  H1  UNL     1       8.931  -0.303  -2.434  1.00  0.00           H  
HETATM   25  H2  UNL     1       7.751   1.099  -2.410  1.00  0.00           H  
HETATM   26  H3  UNL     1       9.373   1.223  -1.614  1.00  0.00           H  
HETATM   27  H4  UNL     1       8.791  -0.347   0.069  1.00  0.00           H  
HETATM   28  H5  UNL     1       7.368  -0.926  -0.885  1.00  0.00           H  
HETATM   29  H6  UNL     1       7.646   1.854   0.403  1.00  0.00           H  
HETATM   30  H7  UNL     1       6.241   1.309  -0.532  1.00  0.00           H  
HETATM   31  H8  UNL     1       7.260   0.153   2.114  1.00  0.00           H  
HETATM   32  H9  UNL     1       5.793   1.154   1.819  1.00  0.00           H  
HETATM   33  H10 UNL     1       6.328  -1.690   0.690  1.00  0.00           H  
HETATM   34  H11 UNL     1       5.254  -1.291   2.050  1.00  0.00           H  
HETATM   35  H12 UNL     1       4.287  -2.552  -0.717  1.00  0.00           H  
HETATM   36  H13 UNL     1       3.312  -2.258   0.740  1.00  0.00           H  
HETATM   37  H14 UNL     1       1.939  -2.296  -1.373  1.00  0.00           H  
HETATM   38  H15 UNL     1       2.848  -0.840  -1.981  1.00  0.00           H  
HETATM   39  H16 UNL     1       1.896   0.489   0.016  1.00  0.00           H  
HETATM   40  H17 UNL     1      -0.035  -1.747  -0.487  1.00  0.00           H  
HETATM   41  H18 UNL     1      -1.028  -0.373   1.498  1.00  0.00           H  
HETATM   42  H19 UNL     1      -0.059   1.023   0.911  1.00  0.00           H  
HETATM   43  H20 UNL     1      -1.458   1.121  -1.165  1.00  0.00           H  
HETATM   44  H21 UNL     1      -2.314  -0.356  -0.699  1.00  0.00           H  
HETATM   45  H22 UNL     1      -3.294   2.095  -0.079  1.00  0.00           H  
HETATM   46  H23 UNL     1      -1.868   2.214   0.897  1.00  0.00           H  
HETATM   47  H24 UNL     1      -2.321   0.811   2.506  1.00  0.00           H  
HETATM   48  H25 UNL     1      -3.795   1.747   2.263  1.00  0.00           H  
HETATM   49  H26 UNL     1      -3.409  -1.258   1.561  1.00  0.00           H  
HETATM   50  H27 UNL     1      -4.250  -0.501   2.947  1.00  0.00           H  
HETATM   51  H28 UNL     1      -5.986   0.367   1.544  1.00  0.00           H  
HETATM   52  H29 UNL     1      -5.769  -1.422   1.464  1.00  0.00           H  
HETATM   53  H30 UNL     1      -4.549  -1.225  -0.678  1.00  0.00           H  
HETATM   54  H31 UNL     1      -4.775   0.610  -0.641  1.00  0.00           H  
HETATM   55  H32 UNL     1      -6.937  -1.529  -0.925  1.00  0.00           H  
HETATM   56  H33 UNL     1      -6.302  -0.424  -2.165  1.00  0.00           H  
HETATM   57  H34 UNL     1      -7.780   0.487   0.374  1.00  0.00           H  
HETATM   58  H35 UNL     1      -7.149   1.535  -0.929  1.00  0.00           H  
HETATM   59  H36 UNL     1     -10.155  -1.269  -1.021  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3   27   28
CONECT    3    4   29   30
CONECT    4    5   31   32
CONECT    5    6   33   34
CONECT    6    7    7    8
CONECT    8    9   35   36
CONECT    9   10   37   38
CONECT   10   11   11   39
CONECT   11   12   40
CONECT   12   13   41   42
CONECT   13   14   43   44
CONECT   14   15   45   46
CONECT   15   16   47   48
CONECT   16   17   49   50
CONECT   17   18   51   52
CONECT   18   19   53   54
CONECT   19   20   55   56
CONECT   20   21   57   58
CONECT   21   22   22   23
CONECT   23   59
END

HMDB0029797
     RDKit          3D
(Z)-15-Oxo-11-eicosenoic acid
 59 58  0  0  0  0  0  0  0  0999 V2000
    8.5230    0.5611   -1.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9454   -0.0567   -0.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0375    0.9483    0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4566    0.3605    1.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6561   -0.8716    1.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5066   -0.6261    0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1998    0.4608   -0.1544 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6808   -1.7800   -0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5118   -1.4002   -1.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5916   -0.4777   -0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3082   -0.8000   -0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6229    0.1264    0.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7983    0.5039   -0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6761    1.4392    0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2069    0.8892    1.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0111   -0.3317    1.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3039   -0.4533    1.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1805   -0.3592   -0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4976   -0.5211   -1.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5160    0.5048   -0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7411    0.2366   -1.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7999    0.5034   -2.7036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8488   -0.3164   -0.8808 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9314   -0.3034   -2.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7511    1.0988   -2.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3734    1.2228   -1.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7912   -0.3469    0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3678   -0.9256   -0.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6456    1.8539    0.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2413    1.3088   -0.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2596    0.1530    2.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7931    1.1541    1.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3278   -1.6900    0.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2537   -1.2915    2.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2873   -2.5525   -0.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3116   -2.2578    0.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9394   -2.2962   -1.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8482   -0.8403   -1.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8963    0.4890    0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0347   -1.7475   -0.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0280   -0.3727    1.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0587    1.0232    0.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4581    1.1212   -1.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3142   -0.3559   -0.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2942    2.0946   -0.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8680    2.2141    0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3208    0.8107    2.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7952    1.7465    2.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4087   -1.2582    1.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2504   -0.5013    2.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9856    0.3667    1.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7686   -1.4219    1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5486   -1.2250   -0.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7752    0.6097   -0.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9369   -1.5286   -0.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3023   -0.4241   -2.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7802    0.4873    0.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1491    1.5349   -0.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1555   -1.2692   -1.0210 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  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
 21 22  2  0
 21 23  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  0
 19 56  1  0
 20 57  1  0
 20 58  1  0
 23 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(Z)-15-oxo-11-Eicosenoate	Generator
(11E)-15-Oxoicos-11-enoate	HMDB

Chemical Formula

C₂₀H₃₆O₃

Average Molecular Weight

324.498

Monoisotopic Molecular Weight

324.266445018

IUPAC Name

(11E)-15-oxoicos-11-enoic acid

Traditional Name

(11E)-15-oxoicos-11-enoic acid

CAS Registry Number

182145-55-7

SMILES

CCCCCC(=O)CC\C=C\CCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C20H36O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h9,11H,2-8,10,12-18H2,1H3,(H,22,23)/b11-9+

InChI Key

BMSUKKKAAVHUEW-PKNBQFBNSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Unsaturated fatty acid
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid
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

Not Available

Urine (HMDB: HMDB0029797)

Cellular substructure

Extracellular (HMDB: HMDB0029797)
Membrane (HMDB: HMDB0029797)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029797)

Source

Endogenous

Endogenous (HMDB: HMDB0029797)

Plant

Poaceae (HMDB: HMDB0029797)

Animal

Animal (HMDB: HMDB0029797)

Exogenous

Food

Food (HMDB: HMDB0029797)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0029797)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0029797)

Cellular process

Cell signaling (HMDB: HMDB0029797)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0029797)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0029797)

Nutrient

Nutrient (HMDB: HMDB0029797)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0029797)

Emulsifier (HMDB: HMDB0029797)

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	0.0005 g/L	ALOGPS
logP	6.65	ALOGPS
logP	6.49	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
pKa (Strongest Basic)	-7.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	97.25 m³·mol⁻¹	ChemAxon
Polarizability	41.67 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]+	186.31	31661259
DarkChem	[M-H]-	188.723	31661259
DeepCCS	[M+H]+	187.29	30932474
DeepCCS	[M-H]-	184.932	30932474
DeepCCS	[M-2H]-	217.818	30932474
DeepCCS	[M+Na]+	193.384	30932474
AllCCS	[M+H]+	190.4	32859911
AllCCS	[M+H-H2O]+	187.7	32859911
AllCCS	[M+NH4]+	193.0	32859911
AllCCS	[M+Na]+	193.7	32859911
AllCCS	[M-H]-	188.8	32859911
AllCCS	[M+Na-2H]-	190.7	32859911
AllCCS	[M+HCOO]-	192.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(Z)-15-Oxo-11-eicosenoic acid	CCCCCC(=O)CC\C=C\CCCCCCCCCC(O)=O	3778.5	Standard polar	33892256
(Z)-15-Oxo-11-eicosenoic acid	CCCCCC(=O)CC\C=C\CCCCCCCCCC(O)=O	2408.7	Standard non polar	33892256
(Z)-15-Oxo-11-eicosenoic acid	CCCCCC(=O)CC\C=C\CCCCCCCCCC(O)=O	2488.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(Z)-15-Oxo-11-eicosenoic acid,1TMS,isomer #1	CCCCCC(=O)CC/C=C/CCCCCCCCCC(=O)O[Si](C)(C)C	2606.6	Semi standard non polar	33892256
(Z)-15-Oxo-11-eicosenoic acid,1TMS,isomer #2	CCCCCC(=CC/C=C/CCCCCCCCCC(=O)O)O[Si](C)(C)C	2726.5	Semi standard non polar	33892256
(Z)-15-Oxo-11-eicosenoic acid,1TMS,isomer #3	CCCCC=C(CC/C=C/CCCCCCCCCC(=O)O)O[Si](C)(C)C	2702.7	Semi standard non polar	33892256
(Z)-15-Oxo-11-eicosenoic acid,2TMS,isomer #1	CCCCCC(=CC/C=C/CCCCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2707.2	Semi standard non polar	33892256
(Z)-15-Oxo-11-eicosenoic acid,2TMS,isomer #1	CCCCCC(=CC/C=C/CCCCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2647.5	Standard non polar	33892256
(Z)-15-Oxo-11-eicosenoic acid,2TMS,isomer #2	CCCCC=C(CC/C=C/CCCCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2670.4	Semi standard non polar	33892256
(Z)-15-Oxo-11-eicosenoic acid,2TMS,isomer #2	CCCCC=C(CC/C=C/CCCCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2629.4	Standard non polar	33892256
(Z)-15-Oxo-11-eicosenoic acid,1TBDMS,isomer #1	CCCCCC(=O)CC/C=C/CCCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C	2854.6	Semi standard non polar	33892256
(Z)-15-Oxo-11-eicosenoic acid,1TBDMS,isomer #2	CCCCCC(=CC/C=C/CCCCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C	2963.5	Semi standard non polar	33892256
(Z)-15-Oxo-11-eicosenoic acid,1TBDMS,isomer #3	CCCCC=C(CC/C=C/CCCCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C	2928.5	Semi standard non polar	33892256
(Z)-15-Oxo-11-eicosenoic acid,2TBDMS,isomer #1	CCCCCC(=CC/C=C/CCCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3195.4	Semi standard non polar	33892256
(Z)-15-Oxo-11-eicosenoic acid,2TBDMS,isomer #1	CCCCCC(=CC/C=C/CCCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2975.7	Standard non polar	33892256
(Z)-15-Oxo-11-eicosenoic acid,2TBDMS,isomer #2	CCCCC=C(CC/C=C/CCCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3145.2	Semi standard non polar	33892256
(Z)-15-Oxo-11-eicosenoic acid,2TBDMS,isomer #2	CCCCC=C(CC/C=C/CCCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2955.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-15-Oxo-11-eicosenoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-07xv-6960000000-8f436883c41209f37961	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-15-Oxo-11-eicosenoic acid GC-MS (1 TMS) - 70eV, Positive	splash10-01c1-9771000000-6c895a9fbd7cba4b8ce0	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-15-Oxo-11-eicosenoic acid 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 - (Z)-15-Oxo-11-eicosenoic acid 10V, Positive-QTOF	splash10-056r-0149000000-e9ea781feb6d60bb75c6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-15-Oxo-11-eicosenoic acid 20V, Positive-QTOF	splash10-0a6r-6692000000-c7ff23b16cd665ee7ccd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-15-Oxo-11-eicosenoic acid 40V, Positive-QTOF	splash10-0pi3-9840000000-306e25b41cdcb11be9a0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-15-Oxo-11-eicosenoic acid 10V, Negative-QTOF	splash10-00di-0029000000-27023aa0c1df611c68cd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-15-Oxo-11-eicosenoic acid 20V, Negative-QTOF	splash10-00di-4397000000-230efe81ffa6a8635ad7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-15-Oxo-11-eicosenoic acid 40V, Negative-QTOF	splash10-0a4i-9230000000-9cda2014b0bd2e94306b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-15-Oxo-11-eicosenoic acid 10V, Negative-QTOF	splash10-00di-0009000000-2cbe77ac5876902427c2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-15-Oxo-11-eicosenoic acid 20V, Negative-QTOF	splash10-05fr-2239000000-131fbb772435b6b799b3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-15-Oxo-11-eicosenoic acid 40V, Negative-QTOF	splash10-0a4l-9210000000-eb3f4693951bd1c77015	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-15-Oxo-11-eicosenoic acid 10V, Positive-QTOF	splash10-0a4r-2269000000-b4ee98c35fd6d3cae545	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-15-Oxo-11-eicosenoic acid 20V, Positive-QTOF	splash10-052r-7976000000-3f0442de60777023df76	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-15-Oxo-11-eicosenoic acid 40V, Positive-QTOF	splash10-0ac3-9200000000-60081f3bfa7b60e189b2	2021-09-25	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

FDB001005

KNApSAcK ID

Not Available

Chemspider ID

30776790

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

124089052

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 ]
(). 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 (Z)-15-Oxo-11-eicosenoic acid (HMDB0029797)

MOL for HMDB0029797 ((Z)-15-Oxo-11-eicosenoic acid)

3D MOL for HMDB0029797 ((Z)-15-Oxo-11-eicosenoic acid)

3D SDF for HMDB0029797 ((Z)-15-Oxo-11-eicosenoic acid)

3D-SDF for HMDB0029797 ((Z)-15-Oxo-11-eicosenoic acid)

PDB for HMDB0029797 ((Z)-15-Oxo-11-eicosenoic acid)

3D PDB for HMDB0029797 ((Z)-15-Oxo-11-eicosenoic acid)

SMILES for HMDB0029797 ((Z)-15-Oxo-11-eicosenoic acid)

INCHI for HMDB0029797 ((Z)-15-Oxo-11-eicosenoic acid)

Structure for HMDB0029797 ((Z)-15-Oxo-11-eicosenoic acid)

3D Structure for HMDB0029797 ((Z)-15-Oxo-11-eicosenoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra