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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2006-08-13 05:00:19 UTC

Update Date

2022-03-07 02:49:19 UTC

HMDB ID

HMDB0003797

Secondary Accession Numbers

HMDB03797

Metabolite Identification

Common Name

Bovinic acid

Description

Bovinic acid is a conjugated linoleic acid, present in human adipose tissue; the amount of bovinic acid in humans is significantly related to milk fat intake. Conjugated linoleic acids (CLAs) are a group of naturally occurring fatty acids present mainly in fats from ruminants. Milk contains over 20 isomers of CLA but the predominant one is cis-9,trans-11-CLA (bovinic acid). Biomedical studies with animal models have shown that this isomer has anticarcinogenic and anti-atherogenic activities. Bovinic acid is produced as an intermediate in the rumen biohydrogenation of linoleic acid but not of linolenic acid. However, it is only a transient intermediate, and the major source of milk fat CLA is from endogenous synthesis (PMID: 10393134 , 15736916 ).

Structure

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

HMDB0003797
     RDKit          3D
Bovinic acid
 52 51  0  0  0  0  0  0  0  0999 V2000
    7.8019   -0.5975    0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0869    0.8188   -0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0442    1.4346   -0.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7140    1.5850   -0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9612    0.3907    0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6026    0.9326    0.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7527   -0.1499    1.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5739   -0.3669    0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6869   -1.4174    0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4709   -1.6377    0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9725   -0.8414   -0.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2592   -0.1502   -0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2842   -1.1550    0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6305   -0.5493    0.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1676    0.2442   -0.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5077    0.8783   -0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5714   -0.1144   -0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8283    0.6349    0.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8858    1.9032    0.1446 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0129   -0.0052    0.5458 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7586   -1.2179    0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0299   -1.0076   -0.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6110   -0.6926    1.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1087    0.8660   -0.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2289    1.4024    0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0120    0.9532   -1.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4277    2.4862   -1.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7504    2.2814    0.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0040    2.1417   -1.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4388   -0.1160    0.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7671   -0.3169   -0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8405    1.7084    1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1635    1.4496   -0.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0569   -0.7716    1.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3215    0.2820   -0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9926   -2.0763    1.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1070   -2.4801    0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2785   -1.6181   -1.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2582   -0.1534   -1.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5720    0.5943   -1.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9662    0.4608    0.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8991   -1.7865    0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4187   -1.8470   -0.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2648   -1.4303    0.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4609    0.0572    1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4799    1.1010   -0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1982   -0.3557   -1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4582    1.6387    0.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8175    1.3983   -1.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8090   -0.7884   -0.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3586   -0.7060    0.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7987   -0.0870   -0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
  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
  6 33  1  0
  7 34  1  0
  8 35  1  0
  9 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


  Mrv1652303192021572D          

 20 19  0  0  0  0            999 V2000
10000.489410001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.204510001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.774510001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.919410001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.059610001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.744110001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.344610001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.459810001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.629610001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.175610001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.914610001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.889210001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.199710001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.605010001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.482810001.3806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.199710002.6180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10006.320710001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.034410001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.750110001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.465810001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 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
M  END
> <DATABASE_ID>
HMDB0003797

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC\C=C\C=C/CCCCCCCC(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/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9-

> <INCHI_KEY>
JBYXPOFIGCOSSB-GOJKSUSPSA-N

> <FORMULA>
C18H32O2

> <MOLECULAR_WEIGHT>
280.4455

> <EXACT_MASS>
280.240230268

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
36.551546265318215

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9Z,11E)-octadeca-9,11-dienoic acid

> <ALOGPS_LOGP>
7.11

> <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>
4.988167283903808

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
88.51879999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cis-9,trans-11-CLA

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0003797
     RDKit          3D
Bovinic acid
 52 51  0  0  0  0  0  0  0  0999 V2000
    7.8019   -0.5975    0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0869    0.8188   -0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0442    1.4346   -0.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7140    1.5850   -0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9612    0.3907    0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6026    0.9326    0.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7527   -0.1499    1.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5739   -0.3669    0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6869   -1.4174    0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4709   -1.6377    0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9725   -0.8414   -0.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2592   -0.1502   -0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2842   -1.1550    0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6305   -0.5493    0.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1676    0.2442   -0.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5077    0.8783   -0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5714   -0.1144   -0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8283    0.6349    0.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8858    1.9032    0.1446 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0129   -0.0052    0.5458 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7586   -1.2179    0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0299   -1.0076   -0.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6110   -0.6926    1.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1087    0.8660   -0.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2289    1.4024    0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0120    0.9532   -1.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4277    2.4862   -1.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7504    2.2814    0.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0040    2.1417   -1.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4388   -0.1160    0.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7671   -0.3169   -0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8405    1.7084    1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1635    1.4496   -0.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0569   -0.7716    1.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3215    0.2820   -0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9926   -2.0763    1.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1070   -2.4801    0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2785   -1.6181   -1.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2582   -0.1534   -1.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5720    0.5943   -1.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9662    0.4608    0.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8991   -1.7865    0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4187   -1.8470   -0.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2648   -1.4303    0.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4609    0.0572    1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4799    1.1010   -0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1982   -0.3557   -1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4582    1.6387    0.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8175    1.3983   -1.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8090   -0.7884   -0.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3586   -0.7060    0.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7987   -0.0870   -0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
  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
  6 33  1  0
  7 34  1  0
  8 35  1  0
  9 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    8667.5808670.012   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8668.9158669.244   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8666.2468669.244   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8670.2508670.012   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8664.9118670.012   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8671.7898670.012   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8663.5778669.244   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8673.1258669.244   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8662.2428670.012   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8674.4618670.012   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8660.9078669.244   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8675.7938669.244   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8659.5738670.012   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8677.1298670.012   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0    8658.2348669.244   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0    8659.5738671.554   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0    8678.4658669.244   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8679.7978670.012   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8681.1348669.244   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8682.4708670.012   0.000  0.00  0.00           C+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15   16                                                  
CONECT   14   12   17                                                       
CONECT   15   13                                                            
CONECT   16   13                                                            
CONECT   17   14   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   38    0
END

COMPND    HMDB0003797
HETATM    1  C1  UNL     1       7.802  -0.598   0.249  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.087   0.819  -0.111  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.044   1.435  -0.967  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.714   1.585  -0.368  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.961   0.391   0.098  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.603   0.933   0.594  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.753  -0.150   1.086  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.574  -0.367   0.510  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.687  -1.417   0.946  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.471  -1.638   0.384  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.973  -0.841  -0.736  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.259  -0.150  -0.320  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.284  -1.155   0.039  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.631  -0.549   0.457  1.00  0.00           C  
HETATM   15  C15 UNL     1      -5.168   0.244  -0.679  1.00  0.00           C  
HETATM   16  C16 UNL     1      -6.508   0.878  -0.385  1.00  0.00           C  
HETATM   17  C17 UNL     1      -7.571  -0.114  -0.057  1.00  0.00           C  
HETATM   18  C18 UNL     1      -8.828   0.635   0.210  1.00  0.00           C  
HETATM   19  O1  UNL     1      -8.886   1.903   0.145  1.00  0.00           O  
HETATM   20  O2  UNL     1     -10.013  -0.005   0.546  1.00  0.00           O  
HETATM   21  H1  UNL     1       8.759  -1.218   0.098  1.00  0.00           H  
HETATM   22  H2  UNL     1       7.030  -1.008  -0.415  1.00  0.00           H  
HETATM   23  H3  UNL     1       7.611  -0.693   1.325  1.00  0.00           H  
HETATM   24  H4  UNL     1       9.109   0.866  -0.589  1.00  0.00           H  
HETATM   25  H5  UNL     1       8.229   1.402   0.848  1.00  0.00           H  
HETATM   26  H6  UNL     1       7.012   0.953  -1.990  1.00  0.00           H  
HETATM   27  H7  UNL     1       7.428   2.486  -1.221  1.00  0.00           H  
HETATM   28  H8  UNL     1       5.750   2.281   0.543  1.00  0.00           H  
HETATM   29  H9  UNL     1       5.004   2.142  -1.068  1.00  0.00           H  
HETATM   30  H10 UNL     1       5.439  -0.116   0.969  1.00  0.00           H  
HETATM   31  H11 UNL     1       4.767  -0.317  -0.725  1.00  0.00           H  
HETATM   32  H12 UNL     1       3.840   1.708   1.346  1.00  0.00           H  
HETATM   33  H13 UNL     1       3.164   1.450  -0.282  1.00  0.00           H  
HETATM   34  H14 UNL     1       3.057  -0.772   1.899  1.00  0.00           H  
HETATM   35  H15 UNL     1       1.322   0.282  -0.290  1.00  0.00           H  
HETATM   36  H16 UNL     1       0.993  -2.076   1.799  1.00  0.00           H  
HETATM   37  H17 UNL     1      -1.107  -2.480   0.759  1.00  0.00           H  
HETATM   38  H18 UNL     1      -1.278  -1.618  -1.535  1.00  0.00           H  
HETATM   39  H19 UNL     1      -0.258  -0.153  -1.181  1.00  0.00           H  
HETATM   40  H20 UNL     1      -2.572   0.594  -1.082  1.00  0.00           H  
HETATM   41  H21 UNL     1      -1.966   0.461   0.586  1.00  0.00           H  
HETATM   42  H22 UNL     1      -2.899  -1.786   0.881  1.00  0.00           H  
HETATM   43  H23 UNL     1      -3.419  -1.847  -0.816  1.00  0.00           H  
HETATM   44  H24 UNL     1      -5.265  -1.430   0.720  1.00  0.00           H  
HETATM   45  H25 UNL     1      -4.461   0.057   1.371  1.00  0.00           H  
HETATM   46  H26 UNL     1      -4.480   1.101  -0.881  1.00  0.00           H  
HETATM   47  H27 UNL     1      -5.198  -0.356  -1.609  1.00  0.00           H  
HETATM   48  H28 UNL     1      -6.458   1.639   0.392  1.00  0.00           H  
HETATM   49  H29 UNL     1      -6.817   1.398  -1.327  1.00  0.00           H  
HETATM   50  H30 UNL     1      -7.809  -0.788  -0.932  1.00  0.00           H  
HETATM   51  H31 UNL     1      -7.359  -0.706   0.852  1.00  0.00           H  
HETATM   52  H32 UNL     1     -10.799  -0.087  -0.084  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   32   33
CONECT    7    8    8   34
CONECT    8    9   35
CONECT    9   10   10   36
CONECT   10   11   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

HMDB0003797
     RDKit          3D
Bovinic acid
 52 51  0  0  0  0  0  0  0  0999 V2000
    7.8019   -0.5975    0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0869    0.8188   -0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0442    1.4346   -0.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7140    1.5850   -0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9612    0.3907    0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6026    0.9326    0.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7527   -0.1499    1.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5739   -0.3669    0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6869   -1.4174    0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4709   -1.6377    0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9725   -0.8414   -0.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2592   -0.1502   -0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2842   -1.1550    0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6305   -0.5493    0.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1676    0.2442   -0.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5077    0.8783   -0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5714   -0.1144   -0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8283    0.6349    0.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8858    1.9032    0.1446 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0129   -0.0052    0.5458 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7586   -1.2179    0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0299   -1.0076   -0.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6110   -0.6926    1.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1087    0.8660   -0.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2289    1.4024    0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0120    0.9532   -1.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4277    2.4862   -1.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7504    2.2814    0.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0040    2.1417   -1.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4388   -0.1160    0.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7671   -0.3169   -0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8405    1.7084    1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1635    1.4496   -0.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0569   -0.7716    1.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3215    0.2820   -0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9926   -2.0763    1.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1070   -2.4801    0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2785   -1.6181   -1.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2582   -0.1534   -1.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5720    0.5943   -1.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9662    0.4608    0.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8991   -1.7865    0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4187   -1.8470   -0.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2648   -1.4303    0.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4609    0.0572    1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4799    1.1010   -0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1982   -0.3557   -1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4582    1.6387    0.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8175    1.3983   -1.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8090   -0.7884   -0.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3586   -0.7060    0.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7987   -0.0870   -0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
  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
  6 33  1  0
  7 34  1  0
  8 35  1  0
  9 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
(9Z,11E)-Octadecadienoic acid	ChEBI
(Z,e)-Octadeca-9,11-dienoic acid	ChEBI
9(Z),11(e)-Octadecadienoic acid	ChEBI
9,11-cis,trans-Octadecanoic acid	ChEBI
9-cis-11-trans-Linoleic acid	ChEBI
C18:2, N-7,9 trans,cis	ChEBI
cis-9,trans-11 Conjugated linoleic acid	ChEBI
cis-9,trans-11-CLA	ChEBI
Rumenic acid	ChEBI
9-cis,11-trans-Octadecadienoate	Kegg
(9Z,11E)-Octadecadienoate	Generator
(Z,e)-Octadeca-9,11-dienoate	Generator
9(Z),11(e)-Octadecadienoate	Generator
9,11-cis,trans-Octadecanoate	Generator
9-cis-11-trans-Linoleate	Generator
cis-9,trans-11 Conjugated linoleate	Generator
Rumenate	Generator
9-cis,11-trans-Octadecadienoic acid	Generator
Bovinate	Generator
(9Z,11E)-Conjugated linoleic acid	HMDB
(9Z,11E)-Octadeca-9,11-dienoate	HMDB
(9Z,11E)-Octadeca-9,11-dienoic acid	HMDB
9-cis,11-trans-Octadecadienoic acid solution	HMDB
9Z,11E-CLA	HMDB
9Z,11E-Octadecadienoate	HMDB
9Z,11E-Octadecadienoic acid	HMDB
cis-9, trans-11-Octadecadienoate	HMDB
cis-9, trans-11-Octadecadienoic acid	HMDB
Conjugated (9Z,11E)-linoleic acid solution	HMDB
(9Z,11E)-9,11-Octadecadienoic acid	HMDB
9,11-Linoleic acid	HMDB
9,11-Linoleic acid, (Z,e)-isomer	HMDB
cis-9-trans-11-Octadecadienoic acid	HMDB
9,11-Isolinoleic acid	HMDB
9,11-Octadecadienoic acid	HMDB
9-cis-11-trans-Octadecadienoic acid	HMDB
Octadeca-9,11-dienoic acid	HMDB
9,11-Octadecadienoate	HMDB
c9t11 CLA	HMDB
9-cis,11-trans-Linoleic acid	HMDB
FA(18:2(9Z,11E))	HMDB
cis-9,trans-11-Octadecadienoic acid	HMDB
trans-11-cis-9-Octadecadienoic acid	HMDB
Bovinic acid	HMDB

Chemical Formula

C₁₈H₃₂O₂

Average Molecular Weight

280.4455

Monoisotopic Molecular Weight

280.240230268

IUPAC Name

(9Z,11E)-octadeca-9,11-dienoic acid

Traditional Name

cis-9,trans-11-CLA

CAS Registry Number

2540-56-9

SMILES

CCCCCC\C=C\C=C/CCCCCCCC(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/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9-

InChI Key

JBYXPOFIGCOSSB-GOJKSUSPSA-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-9,11-dienoic acid (CHEBI:32798 )
Polyunsaturated fatty acids (C04056 )
Unsaturated fatty acids (LMFA01030118 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21359215)

Cellular substructure

Extracellular (HMDB: HMDB0003797)
Membrane (HMDB: HMDB0003797)

Source

Exogenous

Exogenous (HMDB: HMDB0003797)

Food

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

Endogenous

Endogenous (HMDB: HMDB0003797)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.015 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	0.00015 g/L	ALOGPS
logP	7.11	ALOGPS
logP	6.42	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	4.99	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	36.55 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]+	176.29	31661259
DarkChem	[M-H]-	177.283	31661259
DeepCCS	[M+H]+	179.297	30932474
DeepCCS	[M-H]-	175.289	30932474
DeepCCS	[M-2H]-	211.92	30932474
DeepCCS	[M+Na]+	188.112	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. Predicted by Afia on May 17, 2022.	9.88 minutes	32390414
Predicted by Siyang on May 30, 2022	25.1428 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	3134.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	708.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	271.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	447.9 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	1102.1 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	748.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	91.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2324.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	697.4 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	1875.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	871.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	545.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	648.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	654.7 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
Bovinic acid	CCCCCC\C=C\C=C/CCCCCCCC(O)=O	3441.4	Standard polar	33892256
Bovinic acid	CCCCCC\C=C\C=C/CCCCCCCC(O)=O	2165.5	Standard non polar	33892256
Bovinic acid	CCCCCC\C=C\C=C/CCCCCCCC(O)=O	2217.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Bovinic acid,1TMS,isomer #1	CCCCCC/C=C/C=C\CCCCCCCC(=O)O[Si](C)(C)C	2290.0	Semi standard non polar	33892256
Bovinic acid,1TBDMS,isomer #1	CCCCCC/C=C/C=C\CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C	2526.0	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 - Bovinic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-052f-9550000000-f91f775c11691e572339	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bovinic acid GC-MS (1 TMS) - 70eV, Positive	splash10-0079-9531000000-ff0f0a6283e777000b03	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bovinic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bovinic 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 - Bovinic acid ESI-TOF 10V, Negative-QTOF	splash10-004i-0090000000-e92f42e010cf8de7d842	2017-09-12	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bovinic acid ESI-TOF 30V, Negative-QTOF	splash10-004i-0090000000-b39dc5a43bb0b5730a2f	2017-09-12	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bovinic acid ESI-TOF 20V, Negative-QTOF	splash10-004i-0090000000-5eb9e4ae49ad1fb539cd	2017-09-12	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bovinic acid ESI-TOF , Negative-QTOF	splash10-004i-0091010000-52cb4af6370469644ffa	2017-09-12	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bovinic acid LC-ESI-TOF , negative-QTOF	splash10-004i-0090000000-e92f42e010cf8de7d842	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bovinic acid LC-ESI-TOF , negative-QTOF	splash10-004i-0090000000-b39dc5a43bb0b5730a2f	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bovinic acid LC-ESI-TOF , negative-QTOF	splash10-004i-0090000000-5eb9e4ae49ad1fb539cd	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bovinic acid 10V, Positive-QTOF	splash10-004i-0090000000-e92f42e010cf8de7d842	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bovinic acid 20V, Positive-QTOF	splash10-004i-0090000000-5eb9e4ae49ad1fb539cd	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bovinic acid 30V, Positive-QTOF	splash10-004i-0090000000-b39dc5a43bb0b5730a2f	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bovinic acid 10V, Positive-QTOF	splash10-03di-0090000000-f2c6c9de24118516f0db	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bovinic acid 20V, Positive-QTOF	splash10-022j-5690000000-f4c090f44fe34f660b19	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bovinic acid 40V, Positive-QTOF	splash10-006x-9830000000-42ee75da80e6ee682b90	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bovinic acid 10V, Negative-QTOF	splash10-004i-0090000000-f1e9e4b543f7d4f48bf8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bovinic acid 20V, Negative-QTOF	splash10-01ti-0090000000-665523c6142ff4e39c96	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bovinic acid 40V, Negative-QTOF	splash10-0a4l-9230000000-b43315d97b9995f922a3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bovinic acid 10V, Negative-QTOF	splash10-004i-0090000000-03fd7d53d39127d02766	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bovinic acid 20V, Negative-QTOF	splash10-01t9-1090000000-c03baa3d5c1c48e8c45c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bovinic acid 40V, Negative-QTOF	splash10-0006-9310000000-07f427d77d98dab09f40	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bovinic acid 10V, Positive-QTOF	splash10-01qa-5590000000-6740409ad0ee9d0c387c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bovinic acid 20V, Positive-QTOF	splash10-05mk-9510000000-78bd3b0ecfca1dab2bac	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bovinic acid 40V, Positive-QTOF	splash10-0apm-9000000000-98f6af2debd76c0c3c6e	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	2.03 +/- 1.3 uM	Adult (>18 years old)	Both	Normal	21359215	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Rumenic acid

METLIN ID

Not Available

PubChem Compound

5280644

PDB ID

Not Available

ChEBI ID

32798

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1894541

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Jiang J, Wolk A, Vessby B: Relation between the intake of milk fat and the occurrence of conjugated linoleic acid in human adipose tissue. Am J Clin Nutr. 1999 Jul;70(1):21-7. [PubMed:10393134 ]
Lock AL, Bauman DE: Modifying milk fat composition of dairy cows to enhance fatty acids beneficial to human health. Lipids. 2004 Dec;39(12):1197-206. [PubMed:15736916 ]

Showing metabocard for Bovinic acid (HMDB0003797)

MOL for HMDB0003797 (Bovinic acid)

3D MOL for HMDB0003797 (Bovinic acid)

3D SDF for HMDB0003797 (Bovinic acid)

3D-SDF for HMDB0003797 (Bovinic acid)

PDB for HMDB0003797 (Bovinic acid)

3D PDB for HMDB0003797 (Bovinic acid)

SMILES for HMDB0003797 (Bovinic acid)

INCHI for HMDB0003797 (Bovinic acid)

Structure for HMDB0003797 (Bovinic acid)

3D Structure for HMDB0003797 (Bovinic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra