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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:30:49 UTC

Update Date

2022-03-07 02:56:47 UTC

HMDB ID

HMDB0040900

Secondary Accession Numbers

HMDB40900

Metabolite Identification

Common Name

(±)-(E)-13-Hydroxy-10-oxo-11-octadecenoic acid

Description

(±)-(E)-13-Hydroxy-10-oxo-11-octadecenoic acid belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions. Based on a literature review a small amount of articles have been published on (±)-(E)-13-Hydroxy-10-oxo-11-octadecenoic acid.

Structure

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

HMDB0040900
     RDKit          3D
(±)-(E)-13-Hydroxy-10-oxo-11-octadecenoic acid
 54 53  0  0  0  0  0  0  0  0999 V2000
   -8.7977   -0.5384    0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3505   -0.0787    0.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6840   -1.0184    1.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3276   -0.6933    1.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1930   -0.5689    0.9112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1471    0.4487   -0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2511    1.7665    0.3499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6869    0.4278   -0.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7981    0.8788    0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3871    0.9101   -0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4147    1.3495    0.7387 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110    0.4229   -1.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4883    0.4317   -1.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1453   -0.4936   -0.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6592   -0.3939   -0.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3677   -1.2978   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8501   -1.2525   -0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3995    0.1181   -0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8707    0.2542   -0.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6593   -0.5677    0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1305   -1.2587    1.5291 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0522   -0.5927    0.5608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1031    0.0561   -0.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4457   -0.3634    1.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7189   -1.6012   -0.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8668   -0.1469   -0.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4533    0.9442    0.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3356   -1.0657    2.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7496   -2.0882    1.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0014   -1.4624    2.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3873    0.2425    2.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2642   -0.3882    1.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9660   -1.5594    0.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7859    0.3450   -1.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5629    2.3461   -0.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4414    0.0679   -1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0933    1.2334    1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3615   -0.6375   -1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4768    1.0344   -2.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8921    1.4692   -1.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7372    0.1133   -2.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0137   -0.1950    0.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8220   -1.5416   -0.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8845    0.6901   -0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8315   -0.6231   -2.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9571   -2.3202   -0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1011   -0.9849    1.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3202   -2.0397    0.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9796   -1.6162   -1.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8676    0.7750   -0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1666    0.4427    0.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1870   -0.0348   -1.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1847    1.3137   -0.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6433    0.0003    1.1331 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
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 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  2  0
 20 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
  7 35  1  0
  8 36  1  0
  9 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 22 54  1  0
M  END


  Mrv0541 05061312142D          

 22 21  0  0  0  0            999 V2000
   12.2565    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5421    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8276    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1131    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3987    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6842    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6842    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 15 14  2  0  0  0  0
 16 11  1  0  0  0  0
 16 14  1  0  0  0  0
 17 12  1  0  0  0  0
 17 15  1  0  0  0  0
 18 13  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  2  0  0  0  0
 21 18  2  0  0  0  0
 22 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040900

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC(O)\C=C\C(=O)CCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H32O4/c1-2-3-8-11-16(19)14-15-17(20)12-9-6-4-5-7-10-13-18(21)22/h14-16,19H,2-13H2,1H3,(H,21,22)/b15-14+

> <INCHI_KEY>
CZGIUGHMJZYXNX-CCEZHUSRSA-N

> <FORMULA>
C18H32O4

> <MOLECULAR_WEIGHT>
312.4443

> <EXACT_MASS>
312.230059512

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.12396041621858

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(11E)-13-hydroxy-10-oxooctadec-11-enoic acid

> <ALOGPS_LOGP>
4.33

> <JCHEM_LOGP>
4.733514805

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.854229494430765

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.021116876991969

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8625600191638796

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
89.53579999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(11E)-13-hydroxy-10-oxooctadec-11-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040900
     RDKit          3D
(±)-(E)-13-Hydroxy-10-oxo-11-octadecenoic acid
 54 53  0  0  0  0  0  0  0  0999 V2000
   -8.7977   -0.5384    0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3505   -0.0787    0.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6840   -1.0184    1.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3276   -0.6933    1.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1930   -0.5689    0.9112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1471    0.4487   -0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2511    1.7665    0.3499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6869    0.4278   -0.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7981    0.8788    0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3871    0.9101   -0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4147    1.3495    0.7387 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110    0.4229   -1.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4883    0.4317   -1.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1453   -0.4936   -0.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6592   -0.3939   -0.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3677   -1.2978   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8501   -1.2525   -0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3995    0.1181   -0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8707    0.2542   -0.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6593   -0.5677    0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1305   -1.2587    1.5291 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0522   -0.5927    0.5608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1031    0.0561   -0.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4457   -0.3634    1.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7189   -1.6012   -0.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8668   -0.1469   -0.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4533    0.9442    0.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3356   -1.0657    2.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7496   -2.0882    1.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0014   -1.4624    2.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3873    0.2425    2.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2642   -0.3882    1.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9660   -1.5594    0.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7859    0.3450   -1.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5629    2.3461   -0.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4414    0.0679   -1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0933    1.2334    1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3615   -0.6375   -1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4768    1.0344   -2.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8921    1.4692   -1.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7372    0.1133   -2.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0137   -0.1950    0.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8220   -1.5416   -0.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8845    0.6901   -0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8315   -0.6231   -2.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9571   -2.3202   -0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1011   -0.9849    1.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3202   -2.0397    0.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9796   -1.6162   -1.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8676    0.7750   -0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1666    0.4427    0.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1870   -0.0348   -1.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1847    1.3137   -0.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6433    0.0003    1.1331 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
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 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  2  0
 20 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
  7 35  1  0
  8 36  1  0
  9 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 22 54  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      22.879   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.545   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.212   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.875   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.541   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.208   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.207   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.878   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.542   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.544   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.876   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.877   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.543   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.211   0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.209   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.206   0.770   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      16.211   2.310   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      12.209  -1.540   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -1.127   0.000   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.206   2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    8                                                       
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4    9                                                       
CONECT    7    5   10                                                       
CONECT    8    3   11                                                       
CONECT    9    6   12                                                       
CONECT   10    7   13                                                       
CONECT   11    8   16                                                       
CONECT   12    9   17                                                       
CONECT   13   10   18                                                       
CONECT   14   15   16                                                       
CONECT   15   14   17                                                       
CONECT   16   11   14   19                                                  
CONECT   17   12   15   20                                                  
CONECT   18   13   21   22                                                  
CONECT   19   16                                                            
CONECT   20   17                                                            
CONECT   21   18                                                            
CONECT   22   18                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   42    0
END

COMPND    HMDB0040900
HETATM    1  C1  UNL     1      -8.798  -0.538   0.152  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.351  -0.079   0.457  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.684  -1.018   1.385  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.328  -0.693   1.818  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.193  -0.569   0.911  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.147   0.449  -0.149  1.00  0.00           C  
HETATM    7  O1  UNL     1      -4.251   1.766   0.350  1.00  0.00           O  
HETATM    8  C7  UNL     1      -2.687   0.428  -0.639  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.798   0.879   0.223  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.387   0.910  -0.121  1.00  0.00           C  
HETATM   11  O2  UNL     1       0.415   1.349   0.739  1.00  0.00           O  
HETATM   12  C10 UNL     1       0.011   0.423  -1.459  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.488   0.432  -1.643  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.145  -0.494  -0.655  1.00  0.00           C  
HETATM   15  C13 UNL     1       3.659  -0.394  -0.954  1.00  0.00           C  
HETATM   16  C14 UNL     1       4.368  -1.298  -0.002  1.00  0.00           C  
HETATM   17  C15 UNL     1       5.850  -1.252  -0.256  1.00  0.00           C  
HETATM   18  C16 UNL     1       6.400   0.118  -0.075  1.00  0.00           C  
HETATM   19  C17 UNL     1       7.871   0.254  -0.292  1.00  0.00           C  
HETATM   20  C18 UNL     1       8.659  -0.568   0.644  1.00  0.00           C  
HETATM   21  O3  UNL     1       8.131  -1.259   1.529  1.00  0.00           O  
HETATM   22  O4  UNL     1      10.052  -0.593   0.561  1.00  0.00           O  
HETATM   23  H1  UNL     1      -9.103   0.056  -0.734  1.00  0.00           H  
HETATM   24  H2  UNL     1      -9.446  -0.363   1.028  1.00  0.00           H  
HETATM   25  H3  UNL     1      -8.719  -1.601  -0.118  1.00  0.00           H  
HETATM   26  H4  UNL     1      -6.867  -0.147  -0.541  1.00  0.00           H  
HETATM   27  H5  UNL     1      -7.453   0.944   0.853  1.00  0.00           H  
HETATM   28  H6  UNL     1      -7.336  -1.066   2.325  1.00  0.00           H  
HETATM   29  H7  UNL     1      -6.750  -2.088   1.018  1.00  0.00           H  
HETATM   30  H8  UNL     1      -5.001  -1.462   2.616  1.00  0.00           H  
HETATM   31  H9  UNL     1      -5.387   0.243   2.479  1.00  0.00           H  
HETATM   32  H10 UNL     1      -3.264  -0.388   1.560  1.00  0.00           H  
HETATM   33  H11 UNL     1      -3.966  -1.559   0.421  1.00  0.00           H  
HETATM   34  H12 UNL     1      -4.786   0.345  -1.009  1.00  0.00           H  
HETATM   35  H13 UNL     1      -4.563   2.346  -0.405  1.00  0.00           H  
HETATM   36  H14 UNL     1      -2.441   0.068  -1.613  1.00  0.00           H  
HETATM   37  H15 UNL     1      -2.093   1.233   1.195  1.00  0.00           H  
HETATM   38  H16 UNL     1      -0.362  -0.637  -1.551  1.00  0.00           H  
HETATM   39  H17 UNL     1      -0.477   1.034  -2.277  1.00  0.00           H  
HETATM   40  H18 UNL     1       1.892   1.469  -1.570  1.00  0.00           H  
HETATM   41  H19 UNL     1       1.737   0.113  -2.679  1.00  0.00           H  
HETATM   42  H20 UNL     1       2.014  -0.195   0.389  1.00  0.00           H  
HETATM   43  H21 UNL     1       1.822  -1.542  -0.841  1.00  0.00           H  
HETATM   44  H22 UNL     1       3.885   0.690  -0.804  1.00  0.00           H  
HETATM   45  H23 UNL     1       3.831  -0.623  -2.017  1.00  0.00           H  
HETATM   46  H24 UNL     1       3.957  -2.320  -0.141  1.00  0.00           H  
HETATM   47  H25 UNL     1       4.101  -0.985   1.028  1.00  0.00           H  
HETATM   48  H26 UNL     1       6.320  -2.040   0.366  1.00  0.00           H  
HETATM   49  H27 UNL     1       5.980  -1.616  -1.315  1.00  0.00           H  
HETATM   50  H28 UNL     1       5.868   0.775  -0.824  1.00  0.00           H  
HETATM   51  H29 UNL     1       6.167   0.443   0.964  1.00  0.00           H  
HETATM   52  H30 UNL     1       8.187  -0.035  -1.320  1.00  0.00           H  
HETATM   53  H31 UNL     1       8.185   1.314  -0.139  1.00  0.00           H  
HETATM   54  H32 UNL     1      10.643   0.000   1.133  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    8   34
CONECT    7   35
CONECT    8    9    9   36
CONECT    9   10   37
CONECT   10   11   11   12
CONECT   12   13   38   39
CONECT   13   14   40   41
CONECT   14   15   42   43
CONECT   15   16   44   45
CONECT   16   17   46   47
CONECT   17   18   48   49
CONECT   18   19   50   51
CONECT   19   20   52   53
CONECT   20   21   21   22
CONECT   22   54
END

HMDB0040900
     RDKit          3D
(±)-(E)-13-Hydroxy-10-oxo-11-octadecenoic acid
 54 53  0  0  0  0  0  0  0  0999 V2000
   -8.7977   -0.5384    0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3505   -0.0787    0.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6840   -1.0184    1.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3276   -0.6933    1.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1930   -0.5689    0.9112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1471    0.4487   -0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2511    1.7665    0.3499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6869    0.4278   -0.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7981    0.8788    0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3871    0.9101   -0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4147    1.3495    0.7387 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110    0.4229   -1.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4883    0.4317   -1.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1453   -0.4936   -0.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6592   -0.3939   -0.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3677   -1.2978   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8501   -1.2525   -0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3995    0.1181   -0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8707    0.2542   -0.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6593   -0.5677    0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1305   -1.2587    1.5291 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0522   -0.5927    0.5608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1031    0.0561   -0.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4457   -0.3634    1.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7189   -1.6012   -0.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8668   -0.1469   -0.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4533    0.9442    0.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3356   -1.0657    2.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7496   -2.0882    1.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0014   -1.4624    2.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3873    0.2425    2.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2642   -0.3882    1.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9660   -1.5594    0.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7859    0.3450   -1.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5629    2.3461   -0.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4414    0.0679   -1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0933    1.2334    1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3615   -0.6375   -1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4768    1.0344   -2.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8921    1.4692   -1.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7372    0.1133   -2.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0137   -0.1950    0.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8220   -1.5416   -0.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8845    0.6901   -0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8315   -0.6231   -2.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9571   -2.3202   -0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1011   -0.9849    1.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3202   -2.0397    0.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9796   -1.6162   -1.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8676    0.7750   -0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1666    0.4427    0.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1870   -0.0348   -1.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1847    1.3137   -0.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6433    0.0003    1.1331 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
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 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  2  0
 20 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
  7 35  1  0
  8 36  1  0
  9 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 22 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(±)-(e)-13-hydroxy-10-oxo-11-octadecenoate	Generator
13-HO-18C acid	HMDB
13-Hydroxy-10-oxo-(e)-11-octadecenoic acid	HMDB
13-Hydroxy-10-oxo-11-octadecenoic acid	HMDB
10-oxo-13-Hydroxy-11-octadecenoate	Generator

Chemical Formula

C₁₈H₃₂O₄

Average Molecular Weight

312.4443

Monoisotopic Molecular Weight

312.230059512

IUPAC Name

(11E)-13-hydroxy-10-oxooctadec-11-enoic acid

Traditional Name

(11E)-13-hydroxy-10-oxooctadec-11-enoic acid

CAS Registry Number

28979-44-4

SMILES

CCCCCC(O)\C=C\C(=O)CCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C18H32O4/c1-2-3-8-11-16(19)14-15-17(20)12-9-6-4-5-7-10-13-18(21)22/h14-16,19H,2-13H2,1H3,(H,21,22)/b15-14+

InChI Key

CZGIUGHMJZYXNX-CCEZHUSRSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Lineolic acids and derivatives

Direct Parent

Lineolic acids and derivatives

Alternative Parents

Substituents

Octadecanoid
Long-chain fatty acid
Hydroxy fatty acid
Keto fatty acid
Fatty acid
Unsaturated fatty acid
Acryloyl-group
Enone
Alpha,beta-unsaturated ketone
Secondary alcohol
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Other Octadecanoids (LMFA02000249 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0040900)
Cell membrane (HMDB: HMDB0040900)

Biofluid or Excreta

Urine (HMDB: HMDB0040900)

Cellular substructure

Membrane (HMDB: HMDB0040900)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040900)

Source

Endogenous

Endogenous (HMDB: HMDB0040900)

Plant

Poaceae (HMDB: HMDB0040900)

Animal

Animal (HMDB: HMDB0040900)

Exogenous

Food

Food (HMDB: HMDB0040900)

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: HMDB0040900)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0040900)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0040900)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0040900)

Nutrient

Nutrient (HMDB: HMDB0040900)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040900)

Emulsifier (HMDB: HMDB0040900)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	64 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	13.74 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.014 g/L	ALOGPS
logP	4.33	ALOGPS
logP	4.73	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	5.02	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	89.54 m³·mol⁻¹	ChemAxon
Polarizability	38.12 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	186.673	30932474
DeepCCS	[M-H]-	184.315	30932474
DeepCCS	[M-2H]-	217.201	30932474
DeepCCS	[M+Na]+	192.766	30932474
AllCCS	[M+H]+	184.7	32859911
AllCCS	[M+H-H2O]+	181.8	32859911
AllCCS	[M+NH4]+	187.4	32859911
AllCCS	[M+Na]+	188.1	32859911
AllCCS	[M-H]-	181.8	32859911
AllCCS	[M+Na-2H]-	183.2	32859911
AllCCS	[M+HCOO]-	184.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(??)-(E)-13-Hydroxy-10-oxo-11-octadecenoic acid	CCCCCC(O)\C=C\C(=O)CCCCCCCCC(O)=O	4100.6	Standard polar	33892256
(??)-(E)-13-Hydroxy-10-oxo-11-octadecenoic acid	CCCCCC(O)\C=C\C(=O)CCCCCCCCC(O)=O	2269.7	Standard non polar	33892256
(??)-(E)-13-Hydroxy-10-oxo-11-octadecenoic acid	CCCCCC(O)\C=C\C(=O)CCCCCCCCC(O)=O	2514.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(??)-(E)-13-Hydroxy-10-oxo-11-octadecenoic acid,1TMS,isomer #1	CCCCCC(/C=C/C(=O)CCCCCCCCC(=O)O)O[Si](C)(C)C	2598.8	Semi standard non polar	33892256
(??)-(E)-13-Hydroxy-10-oxo-11-octadecenoic acid,1TMS,isomer #2	CCCCCC(O)/C=C/C(=O)CCCCCCCCC(=O)O[Si](C)(C)C	2580.4	Semi standard non polar	33892256
(??)-(E)-13-Hydroxy-10-oxo-11-octadecenoic acid,1TMS,isomer #3	CCCCCC(O)/C=C/C(=CCCCCCCCC(=O)O)O[Si](C)(C)C	2758.9	Semi standard non polar	33892256
(??)-(E)-13-Hydroxy-10-oxo-11-octadecenoic acid,2TMS,isomer #1	CCCCCC(/C=C/C(=O)CCCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2591.3	Semi standard non polar	33892256
(??)-(E)-13-Hydroxy-10-oxo-11-octadecenoic acid,2TMS,isomer #2	CCCCCC(/C=C/C(=CCCCCCCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	2783.8	Semi standard non polar	33892256
(??)-(E)-13-Hydroxy-10-oxo-11-octadecenoic acid,2TMS,isomer #3	CCCCCC(O)/C=C/C(=CCCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2726.5	Semi standard non polar	33892256
(±)-(E)-13-Hydroxy-10-oxo-11-octadecenoic acid,3TMS,isomer #1	CCCCCC(/C=C/C(=CCCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2758.2	Semi standard non polar	33892256
(±)-(E)-13-Hydroxy-10-oxo-11-octadecenoic acid,3TMS,isomer #1	CCCCCC(/C=C/C(=CCCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2579.4	Standard non polar	33892256
(??)-(E)-13-Hydroxy-10-oxo-11-octadecenoic acid,1TBDMS,isomer #1	CCCCCC(/C=C/C(=O)CCCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C	2841.7	Semi standard non polar	33892256
(??)-(E)-13-Hydroxy-10-oxo-11-octadecenoic acid,1TBDMS,isomer #2	CCCCCC(O)/C=C/C(=O)CCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C	2821.0	Semi standard non polar	33892256
(??)-(E)-13-Hydroxy-10-oxo-11-octadecenoic acid,1TBDMS,isomer #3	CCCCCC(O)/C=C/C(=CCCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C	2999.5	Semi standard non polar	33892256
(??)-(E)-13-Hydroxy-10-oxo-11-octadecenoic acid,2TBDMS,isomer #1	CCCCCC(/C=C/C(=O)CCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3115.2	Semi standard non polar	33892256
(??)-(E)-13-Hydroxy-10-oxo-11-octadecenoic acid,2TBDMS,isomer #2	CCCCCC(/C=C/C(=CCCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3306.5	Semi standard non polar	33892256
(??)-(E)-13-Hydroxy-10-oxo-11-octadecenoic acid,2TBDMS,isomer #3	CCCCCC(O)/C=C/C(=CCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3262.4	Semi standard non polar	33892256
(±)-(E)-13-Hydroxy-10-oxo-11-octadecenoic acid,3TBDMS,isomer #1	CCCCCC(/C=C/C(=CCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3544.1	Semi standard non polar	33892256
(±)-(E)-13-Hydroxy-10-oxo-11-octadecenoic acid,3TBDMS,isomer #1	CCCCCC(/C=C/C(=CCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3065.9	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (±)-(E)-13-Hydroxy-10-oxo-11-octadecenoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4v-9440000000-2bd0e10929de707c2437	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (±)-(E)-13-Hydroxy-10-oxo-11-octadecenoic acid GC-MS (2 TMS) - 70eV, Positive	splash10-00vu-9652100000-2a058fad8955d0dfaf63	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (±)-(E)-13-Hydroxy-10-oxo-11-octadecenoic 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 - (±)-(E)-13-Hydroxy-10-oxo-11-octadecenoic acid 10V, Positive-QTOF	splash10-002b-0191000000-a6bfd721c08608262887	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-(E)-13-Hydroxy-10-oxo-11-octadecenoic acid 20V, Positive-QTOF	splash10-0002-5790000000-8fb1f0eae0b7e548bed3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-(E)-13-Hydroxy-10-oxo-11-octadecenoic acid 40V, Positive-QTOF	splash10-052g-9420000000-51041713e202ddcda33d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-(E)-13-Hydroxy-10-oxo-11-octadecenoic acid 10V, Negative-QTOF	splash10-03di-0059000000-bd8b0fb6bda564f373f3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-(E)-13-Hydroxy-10-oxo-11-octadecenoic acid 20V, Negative-QTOF	splash10-0296-2973000000-aee2d2c7c36c58a2aefa	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-(E)-13-Hydroxy-10-oxo-11-octadecenoic acid 40V, Negative-QTOF	splash10-0aor-9700000000-7236f0396c354cf81967	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-(E)-13-Hydroxy-10-oxo-11-octadecenoic acid 10V, Negative-QTOF	splash10-03di-0019000000-f90daf02f604e24f96f3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-(E)-13-Hydroxy-10-oxo-11-octadecenoic acid 20V, Negative-QTOF	splash10-03dl-4975000000-b10db93683476de557ba	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-(E)-13-Hydroxy-10-oxo-11-octadecenoic acid 40V, Negative-QTOF	splash10-052f-9330000000-2d6dade03576f6125f7c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-(E)-13-Hydroxy-10-oxo-11-octadecenoic acid 10V, Positive-QTOF	splash10-0002-0391000000-bdac972ff5a1ae5dea9e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-(E)-13-Hydroxy-10-oxo-11-octadecenoic acid 20V, Positive-QTOF	splash10-002k-6980000000-4ac14ed3276f263b4c50	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-(E)-13-Hydroxy-10-oxo-11-octadecenoic acid 40V, Positive-QTOF	splash10-05tg-9300000000-86c659908305e0b0083f	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB020736

KNApSAcK ID

Not Available

Chemspider ID

4446136

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5283009

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1887541

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 (±)-(E)-13-Hydroxy-10-oxo-11-octadecenoic acid (HMDB0040900)

MOL for HMDB0040900 ((±)-(E)-13-Hydroxy-10-oxo-11-octadecenoic acid)

3D MOL for HMDB0040900 ((±)-(E)-13-Hydroxy-10-oxo-11-octadecenoic acid)

3D SDF for HMDB0040900 ((±)-(E)-13-Hydroxy-10-oxo-11-octadecenoic acid)

3D-SDF for HMDB0040900 ((±)-(E)-13-Hydroxy-10-oxo-11-octadecenoic acid)

PDB for HMDB0040900 ((±)-(E)-13-Hydroxy-10-oxo-11-octadecenoic acid)

3D PDB for HMDB0040900 ((±)-(E)-13-Hydroxy-10-oxo-11-octadecenoic acid)

SMILES for HMDB0040900 ((±)-(E)-13-Hydroxy-10-oxo-11-octadecenoic acid)

INCHI for HMDB0040900 ((±)-(E)-13-Hydroxy-10-oxo-11-octadecenoic acid)

Structure for HMDB0040900 ((±)-(E)-13-Hydroxy-10-oxo-11-octadecenoic acid)

3D Structure for HMDB0040900 ((±)-(E)-13-Hydroxy-10-oxo-11-octadecenoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra