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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2022-03-07 02:49:25 UTC

HMDB ID

HMDB0005048

Secondary Accession Numbers

HMDB05048

Metabolite Identification

Common Name

(10E,12Z)-Octadecadienoic acid

Description

Conjugated linoleic acid (CLA) is a collective term for a mixture of positional and geometric isomers of linoleic acid (18:2) in which the two double bonds are conjugated. CLA has been suggested to have effects on human health, including effects on body composition, blood lipids, liver metabolism, insulin sensitivity and immune function, with mixed results. Some reported data suggest that the effects of the substance may be isomer dependent and that cis-9,trans-11 and trans-10,cis-12 conjugated linoleic acids have opposing effects, the later (trans-10,cis-12 CLA) having a relative detrimental effect on blood lipids. (PMID 16477173 ).

Structure

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

HMDB0005048
     RDKit          3D
(10E,12Z)-Octadecadienoic acid
 52 51  0  0  0  0  0  0  0  0999 V2000
    5.7475    2.9608    0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9267    1.5451    0.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7382    0.5793   -0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3875    0.6429   -0.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2674    0.3448    0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3683   -0.9766    0.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4431   -1.8883    0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2472   -1.6281   -0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3331   -2.6218   -0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9197   -2.3995   -0.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0869   -2.5804    0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9618   -1.5710    1.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9773   -0.1481    0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3065    0.1230   -0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2691    1.5510   -0.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4681    1.9911   -1.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7819    1.9518   -0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2729    0.6470   -0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6580    0.4868    1.0859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3168   -0.4193   -0.9677 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8935    3.6372    1.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7078    3.0532    0.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5130    3.1825   -0.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2263    1.4055    1.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9686    1.4521    1.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4813    0.8609   -0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9627   -0.4578    0.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3471   -0.1412   -1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1702    1.6132   -1.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3558    1.0805    1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3421    0.6164   -0.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2807   -1.1970    1.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5656   -2.8895    1.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9812   -0.7344   -0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5069   -3.5695    0.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9858   -3.0882   -1.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9863   -1.3608   -1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9913   -3.5838    0.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9998   -2.4607   -0.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9787   -1.7333    1.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7629   -1.6839    1.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9815    0.4899    1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1345    0.1666    0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1118   -0.1642    0.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3985   -0.5021   -0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9959    2.2367    0.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3656    1.6322   -1.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4954    1.4197   -2.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2877    3.0523   -1.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5206    2.4666   -1.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7447    2.6406    0.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0017   -1.3532   -0.7408 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
  7  8  1  0
  8  9  2  0
  9 10  1  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
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 20 52  1  0
M  END


  Mrv1652303192022332D          

 20 19  0  0  0  0            999 V2000
 9999.707410001.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.422510000.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.137410001.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.852610000.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.566210001.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.281910000.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.106910000.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.822610001.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.538310000.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.251910001.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.967610000.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.683310001.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.992610000.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.277710001.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.562810000.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.847810001.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.133010000.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.418110001.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.701210000.5986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.418110001.8358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  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
 18 20  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0005048

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC\C=C/C=C/CCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+

> <INCHI_KEY>
GKJZMAHZJGSBKD-NMMTYZSQSA-N

> <FORMULA>
C18H32O2

> <MOLECULAR_WEIGHT>
280.4455

> <EXACT_MASS>
280.240230268

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
36.57328216053861

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10E,12Z)-octadeca-10,12-dienoic acid

> <ALOGPS_LOGP>
7.10

> <JCHEM_LOGP>
6.421876794333333

> <ALOGPS_LOGS>
-6.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.021116877046745

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
88.51879999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.49e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10E,12Z-octadecadienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0005048
     RDKit          3D
(10E,12Z)-Octadecadienoic acid
 52 51  0  0  0  0  0  0  0  0999 V2000
    5.7475    2.9608    0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9267    1.5451    0.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7382    0.5793   -0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3875    0.6429   -0.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2674    0.3448    0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3683   -0.9766    0.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4431   -1.8883    0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2472   -1.6281   -0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3331   -2.6218   -0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9197   -2.3995   -0.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0869   -2.5804    0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9618   -1.5710    1.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9773   -0.1481    0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3065    0.1230   -0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2691    1.5510   -0.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4681    1.9911   -1.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7819    1.9518   -0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2729    0.6470   -0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6580    0.4868    1.0859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3168   -0.4193   -0.9677 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8935    3.6372    1.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7078    3.0532    0.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5130    3.1825   -0.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2263    1.4055    1.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9686    1.4521    1.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4813    0.8609   -0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9627   -0.4578    0.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3471   -0.1412   -1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1702    1.6132   -1.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3558    1.0805    1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3421    0.6164   -0.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2807   -1.1970    1.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5656   -2.8895    1.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9812   -0.7344   -0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5069   -3.5695    0.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9858   -3.0882   -1.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9863   -1.3608   -1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9913   -3.5838    0.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9998   -2.4607   -0.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9787   -1.7333    1.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7629   -1.6839    1.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9815    0.4899    1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1345    0.1666    0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1118   -0.1642    0.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3985   -0.5021   -0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9959    2.2367    0.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3656    1.6322   -1.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4954    1.4197   -2.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2877    3.0523   -1.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5206    2.4666   -1.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7447    2.6406    0.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0017   -1.3532   -0.7408 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
  7  8  1  0
  8  9  2  0
  9 10  1  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
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 20 52  1  0
M  END

HEADER    PROTEIN                                 19-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-MAR-20         0                                  
HETATM    1  C   UNK     0    8666.1208668.552   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8667.4558667.784   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8668.7908668.552   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8670.1258667.784   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8671.4578668.552   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8672.7938667.784   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8674.3338667.784   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8675.6698668.552   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8677.0058667.784   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8678.3378668.552   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8679.6738667.784   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8681.0098668.552   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8664.7868667.784   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8663.4528668.552   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8662.1178667.784   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8660.7838668.552   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8659.4488667.784   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8658.1148668.552   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0    8656.7768667.784   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0    8658.1148670.093   0.000  0.00  0.00           O+0
CONECT    1    2   13                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13    1   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   38    0
END

COMPND    HMDB0005048
HETATM    1  C1  UNL     1       5.748   2.961   0.495  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.927   1.545   0.998  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.738   0.579  -0.129  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.388   0.643  -0.775  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.267   0.345   0.206  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.368  -0.977   0.802  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.443  -1.888   0.675  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.247  -1.628  -0.078  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.333  -2.622  -0.164  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.920  -2.399  -0.932  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.087  -2.580   0.015  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.962  -1.571   1.123  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.977  -0.148   0.669  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.307   0.123  -0.047  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.269   1.551  -0.477  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.468   1.991  -1.217  1.00  0.00           C  
HETATM   17  C17 UNL     1      -5.782   1.952  -0.545  1.00  0.00           C  
HETATM   18  C18 UNL     1      -6.273   0.647  -0.095  1.00  0.00           C  
HETATM   19  O1  UNL     1      -6.658   0.487   1.086  1.00  0.00           O  
HETATM   20  O2  UNL     1      -6.317  -0.419  -0.968  1.00  0.00           O  
HETATM   21  H1  UNL     1       5.894   3.637   1.378  1.00  0.00           H  
HETATM   22  H2  UNL     1       4.708   3.053   0.109  1.00  0.00           H  
HETATM   23  H3  UNL     1       6.513   3.182  -0.287  1.00  0.00           H  
HETATM   24  H4  UNL     1       5.226   1.405   1.831  1.00  0.00           H  
HETATM   25  H5  UNL     1       6.969   1.452   1.352  1.00  0.00           H  
HETATM   26  H6  UNL     1       6.481   0.861  -0.924  1.00  0.00           H  
HETATM   27  H7  UNL     1       5.963  -0.458   0.139  1.00  0.00           H  
HETATM   28  H8  UNL     1       4.347  -0.141  -1.549  1.00  0.00           H  
HETATM   29  H9  UNL     1       4.170   1.613  -1.231  1.00  0.00           H  
HETATM   30  H10 UNL     1       3.356   1.080   1.071  1.00  0.00           H  
HETATM   31  H11 UNL     1       2.342   0.616  -0.289  1.00  0.00           H  
HETATM   32  H12 UNL     1       4.281  -1.197   1.385  1.00  0.00           H  
HETATM   33  H13 UNL     1       2.566  -2.889   1.152  1.00  0.00           H  
HETATM   34  H14 UNL     1       0.981  -0.734  -0.591  1.00  0.00           H  
HETATM   35  H15 UNL     1       0.507  -3.570   0.319  1.00  0.00           H  
HETATM   36  H16 UNL     1      -0.986  -3.088  -1.804  1.00  0.00           H  
HETATM   37  H17 UNL     1      -0.986  -1.361  -1.312  1.00  0.00           H  
HETATM   38  H18 UNL     1      -1.991  -3.584   0.483  1.00  0.00           H  
HETATM   39  H19 UNL     1      -3.000  -2.461  -0.571  1.00  0.00           H  
HETATM   40  H20 UNL     1      -0.979  -1.733   1.649  1.00  0.00           H  
HETATM   41  H21 UNL     1      -2.763  -1.684   1.891  1.00  0.00           H  
HETATM   42  H22 UNL     1      -1.982   0.490   1.576  1.00  0.00           H  
HETATM   43  H23 UNL     1      -1.135   0.167   0.051  1.00  0.00           H  
HETATM   44  H24 UNL     1      -4.112  -0.164   0.627  1.00  0.00           H  
HETATM   45  H25 UNL     1      -3.398  -0.502  -0.965  1.00  0.00           H  
HETATM   46  H26 UNL     1      -2.996   2.237   0.366  1.00  0.00           H  
HETATM   47  H27 UNL     1      -2.366   1.632  -1.164  1.00  0.00           H  
HETATM   48  H28 UNL     1      -4.495   1.420  -2.183  1.00  0.00           H  
HETATM   49  H29 UNL     1      -4.288   3.052  -1.541  1.00  0.00           H  
HETATM   50  H30 UNL     1      -6.521   2.467  -1.219  1.00  0.00           H  
HETATM   51  H31 UNL     1      -5.745   2.641   0.350  1.00  0.00           H  
HETATM   52  H32 UNL     1      -6.002  -1.353  -0.741  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3   24   25
CONECT    3    4   26   27
CONECT    4    5   28   29
CONECT    5    6   30   31
CONECT    6    7    7   32
CONECT    7    8   33
CONECT    8    9    9   34
CONECT    9   10   35
CONECT   10   11   36   37
CONECT   11   12   38   39
CONECT   12   13   40   41
CONECT   13   14   42   43
CONECT   14   15   44   45
CONECT   15   16   46   47
CONECT   16   17   48   49
CONECT   17   18   50   51
CONECT   18   19   19   20
CONECT   20   52
END

HMDB0005048
     RDKit          3D
(10E,12Z)-Octadecadienoic acid
 52 51  0  0  0  0  0  0  0  0999 V2000
    5.7475    2.9608    0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9267    1.5451    0.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7382    0.5793   -0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3875    0.6429   -0.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2674    0.3448    0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3683   -0.9766    0.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4431   -1.8883    0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2472   -1.6281   -0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3331   -2.6218   -0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9197   -2.3995   -0.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0869   -2.5804    0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9618   -1.5710    1.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9773   -0.1481    0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3065    0.1230   -0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2691    1.5510   -0.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4681    1.9911   -1.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7819    1.9518   -0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2729    0.6470   -0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6580    0.4868    1.0859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3168   -0.4193   -0.9677 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8935    3.6372    1.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7078    3.0532    0.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5130    3.1825   -0.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2263    1.4055    1.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9686    1.4521    1.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4813    0.8609   -0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9627   -0.4578    0.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3471   -0.1412   -1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1702    1.6132   -1.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3558    1.0805    1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3421    0.6164   -0.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2807   -1.1970    1.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5656   -2.8895    1.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9812   -0.7344   -0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5069   -3.5695    0.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9858   -3.0882   -1.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9863   -1.3608   -1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9913   -3.5838    0.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9998   -2.4607   -0.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9787   -1.7333    1.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7629   -1.6839    1.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9815    0.4899    1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1345    0.1666    0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1118   -0.1642    0.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3985   -0.5021   -0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9959    2.2367    0.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3656    1.6322   -1.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4954    1.4197   -2.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2877    3.0523   -1.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5206    2.4666   -1.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7447    2.6406    0.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0017   -1.3532   -0.7408 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
  7  8  1  0
  8  9  2  0
  9 10  1  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
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 20 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(e,Z)-Octadeca-10,12-dienoic acid	ChEBI
10,12-trans,cis-Octadecanoic acid	ChEBI
10-trans-12-cis-CLA	ChEBI
10-trans-12-cis-Conjugated linoleic acid	ChEBI
10-trans-12-cis-Linoleic acid	ChEBI
10-trans-12-cis-Octadecadienoic acid	ChEBI
C18:2, N-6,8 cis,trans	ChEBI
(e,Z)-Octadeca-10,12-dienoate	Generator
10,12-trans,cis-Octadecanoate	Generator
10-trans-12-cis-Conjugated linoleate	Generator
10-trans-12-cis-Linoleate	Generator
10-trans-12-cis-Octadecadienoate	Generator
(10E,12Z)-Octadecadienoate	Generator
10E,12Z-Octadecadienoate	HMDB
(10E,12Z)-Octadeca-10,12-dienoate	HMDB
trans-10,cis-12-Conjugated linoleic acid	HMDB
trans-12,cis-10-Conjugated linoleic acid	HMDB
10E12Z-CLA	HMDB
trans10cis12-Conjugated linoleic acid	HMDB
trans-10, trans-12 Conjugated linoleic acid	HMDB
t10,C12 CLA	HMDB
FA(18:2(10E,12Z))	HMDB

Chemical Formula

C₁₈H₃₂O₂

Average Molecular Weight

280.4455

Monoisotopic Molecular Weight

280.240230268

IUPAC Name

(10E,12Z)-octadeca-10,12-dienoic acid

Traditional Name

10E,12Z-octadecadienoic acid

CAS Registry Number

2420-56-6

SMILES

CCCCC\C=C/C=C/CCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+

InChI Key

GKJZMAHZJGSBKD-NMMTYZSQSA-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
Fatty acid
Unsaturated fatty acid
Straight chain fatty acid
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

octadeca-10,12-dienoic acid (CHEBI:44526 )
Unsaturated fatty acids (LMFA01030125 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0005048)
Membrane (HMDB: HMDB0005048)

Source

Exogenous

Exogenous (HMDB: HMDB0005048)

Food

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

Endogenous

Endogenous (HMDB: HMDB0005048)

Process

Not Available

Role

Not Available

Physical Properties

State

Liquid

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	0.00015 g/L	ALOGPS
logP	7.1	ALOGPS
logP	6.42	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	5.02	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	88.52 m³·mol⁻¹	ChemAxon
Polarizability	36.57 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
DeepCCS	[M+H]+	176.494	30932474
DeepCCS	[M-H]-	172.589	30932474
DeepCCS	[M-2H]-	209.203	30932474
DeepCCS	[M+Na]+	185.309	30932474
AllCCS	[M+H]+	177.3	32859911
AllCCS	[M+H-H2O]+	174.3	32859911
AllCCS	[M+NH4]+	180.2	32859911
AllCCS	[M+Na]+	181.0	32859911
AllCCS	[M-H]-	178.4	32859911
AllCCS	[M+Na-2H]-	180.0	32859911
AllCCS	[M+HCOO]-	181.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter)). Predicted by Afia on May 17, 2022.	9.88 minutes	32390414
Predicted by Siyang on May 30, 2022	25.1412 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.77 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	36.1 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3130.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	708.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	270.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	447.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	629.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1101.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	748.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	91.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2323.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	697.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1872.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	871.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	544.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	648.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	654.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(10E,12Z)-Octadecadienoic acid	CCCCC\C=C/C=C/CCCCCCCCC(O)=O	3441.9	Standard polar	33892256
(10E,12Z)-Octadecadienoic acid	CCCCC\C=C/C=C/CCCCCCCCC(O)=O	2162.3	Standard non polar	33892256
(10E,12Z)-Octadecadienoic acid	CCCCC\C=C/C=C/CCCCCCCCC(O)=O	2221.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(10E,12Z)-Octadecadienoic acid,1TMS,isomer #1	CCCCC/C=C\C=C\CCCCCCCCC(=O)O[Si](C)(C)C	2288.8	Semi standard non polar	33892256
(10E,12Z)-Octadecadienoic acid,1TBDMS,isomer #1	CCCCC/C=C\C=C\CCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C	2524.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (10E,12Z)-Octadecadienoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9840000000-8de71f047c5cd3fb9e62	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (10E,12Z)-Octadecadienoic 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - (10E,12Z)-Octadecadienoic acid LC-ESI-TOF , negative-QTOF	splash10-004i-0090000000-8c1cd1f8ffc64efeec3c	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (10E,12Z)-Octadecadienoic acid LC-ESI-TOF , negative-QTOF	splash10-004i-0090000000-38586249179f8a1229fc	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (10E,12Z)-Octadecadienoic acid LC-ESI-TOF , negative-QTOF	splash10-004i-0090000000-62a4185fa41d6545e722	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (10E,12Z)-Octadecadienoic acid 30V, Positive-QTOF	splash10-004i-0090000000-62a4185fa41d6545e722	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (10E,12Z)-Octadecadienoic acid 10V, Positive-QTOF	splash10-004i-0090000000-8c1cd1f8ffc64efeec3c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (10E,12Z)-Octadecadienoic acid 20V, Positive-QTOF	splash10-004i-0090000000-38586249179f8a1229fc	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (10E,12Z)-Octadecadienoic acid 10V, Positive-QTOF	splash10-01q9-0190000000-704dcc047e3570ab2dee	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (10E,12Z)-Octadecadienoic acid 20V, Positive-QTOF	splash10-0080-5690000000-73c7802d63562d58060a	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (10E,12Z)-Octadecadienoic acid 40V, Positive-QTOF	splash10-0f6x-9830000000-bbd12ad9fd72f8383890	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (10E,12Z)-Octadecadienoic acid 10V, Negative-QTOF	splash10-004i-0090000000-4fed8cf7e37a5b8b0a9a	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (10E,12Z)-Octadecadienoic acid 20V, Negative-QTOF	splash10-004r-1090000000-b69008c130db39eb7682	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (10E,12Z)-Octadecadienoic acid 40V, Negative-QTOF	splash10-0a4l-9230000000-73d8a764573648d2a263	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (10E,12Z)-Octadecadienoic acid 10V, Negative-QTOF	splash10-004i-0090000000-03fd7d53d39127d02766	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (10E,12Z)-Octadecadienoic acid 20V, Negative-QTOF	splash10-01t9-1090000000-96b6f2a16f2aa6a1afa5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (10E,12Z)-Octadecadienoic acid 40V, Negative-QTOF	splash10-0006-9310000000-5ea5d86bf1df8fbb1ca4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (10E,12Z)-Octadecadienoic acid 10V, Positive-QTOF	splash10-01q9-4590000000-5805569743dbf711a9fa	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (10E,12Z)-Octadecadienoic acid 20V, Positive-QTOF	splash10-05mk-9510000000-d66d9ade15210b5ad3c1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (10E,12Z)-Octadecadienoic acid 40V, Positive-QTOF	splash10-0apj-9000000000-acfe7e05ea26fee958c6	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

DB04746

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4445927

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5282800

PDB ID

Not Available

ChEBI ID

44526

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Anikin, A. V.; Chupin, V. V.; Chudinov, M. V.; Serebrennikova, G. A.; Evstigneeva, R. P. Synthesis of glycerophosphatidylcholines containing polymerizable fatty acids. Bioorganicheskaya Khimiya (1990), 16(2), 254-61.

Material Safety Data Sheet (MSDS)

Not Available

General References

Tricon S, Yaqoob P: Conjugated linoleic acid and human health: a critical evaluation of the evidence. Curr Opin Clin Nutr Metab Care. 2006 Mar;9(2):105-10. [PubMed:16477173 ]

Showing metabocard for (10E,12Z)-Octadecadienoic acid (HMDB0005048)

MOL for HMDB0005048 ((10E,12Z)-Octadecadienoic acid)

3D MOL for HMDB0005048 ((10E,12Z)-Octadecadienoic acid)

3D SDF for HMDB0005048 ((10E,12Z)-Octadecadienoic acid)

3D-SDF for HMDB0005048 ((10E,12Z)-Octadecadienoic acid)

PDB for HMDB0005048 ((10E,12Z)-Octadecadienoic acid)

3D PDB for HMDB0005048 ((10E,12Z)-Octadecadienoic acid)

SMILES for HMDB0005048 ((10E,12Z)-Octadecadienoic acid)

INCHI for HMDB0005048 ((10E,12Z)-Octadecadienoic acid)

Structure for HMDB0005048 ((10E,12Z)-Octadecadienoic acid)

3D Structure for HMDB0005048 ((10E,12Z)-Octadecadienoic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra