NP-MRD: Showing NP-Card for cis-9,trans-11-cla (NP0170923)

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Record Information

Version

2.0

Created at

2022-09-03 07:13:24 UTC

Updated at

2022-09-03 07:13:25 UTC

NP-MRD ID

NP0170923

Secondary Accession Numbers

None

Natural Product Identification

Common Name

cis-9,trans-11-cla

Description

Bovinic acid, also known as rumenic acid or rumenate, 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. cis-9,trans-11-cla is found in Skeletonema marinoi. cis-9,trans-11-cla was first documented in 1999 (PMID: 10393134). Bovinic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral (PMID: 15736916).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 52 51  0  0  0  0  0  0  0  0999 V2000
    7.9326   -0.0874    0.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0872   -1.0609    0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1629   -0.3639   -0.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2292    0.5728   -0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3430   -0.0902    0.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4565   -1.1541    0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5962   -0.5490   -0.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2608   -0.5927   -0.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4174    0.0088   -1.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8710   -0.0268   -1.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999   -0.6541   -0.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4481    0.4656    0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2280   -0.1379    1.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0503    0.9452    1.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9965    1.5301    0.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9042    0.4607    0.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8973    1.0146   -0.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7295   -0.1220   -1.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6506   -0.5219   -0.3710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4832   -0.7359   -2.3049 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7891   -0.6631    1.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3547    0.7126    0.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3242    0.3268    1.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4971   -1.6844    0.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7382   -1.7607   -0.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7905    0.2256   -1.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6469   -1.1366   -1.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6742    1.1774   -0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8777    1.2927    0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6980    0.6937    1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9169   -0.5369    1.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0463   -1.9963   -0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8057   -1.5730    1.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0424   -0.0632   -1.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9012   -1.0980    0.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9382    0.5003   -2.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4590    0.4371   -2.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3117   -1.3979   -0.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0202   -1.1153    0.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1380    0.8095   -0.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865    1.2602    0.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5091   -0.5493    2.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7971   -0.9946    0.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6836    0.5129    2.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3965    1.7350    2.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6083    2.2896    1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4934    2.1131    0.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4945    0.0544    1.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3866   -0.3530   -0.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4905    1.8444   -0.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3632    1.4297   -1.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7303   -1.3937   -2.4215 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 20  1  0
 18 19  2  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>
NP0170923

> <DATABASE_NAME>
NP-MRD

> <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

$$$$

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

View in JSmol

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
(9Z,11E)-Octadecadienoate	Generator
Bovinate	Generator, HMDB
(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
(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-Octadecadienoate	HMDB, KEGG
9-cis,11-trans-Octadecadienoic acid	HMDB, Generator
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	MeSH, HMDB
9,11-Linoleic acid	MeSH, HMDB
9,11-Linoleic acid, (Z,E)-isomer	MeSH, HMDB
cis-9-trans-11-Octadecadienoic acid	MeSH, HMDB
9,11-Isolinoleic acid	MeSH, HMDB
9,11-Octadecadienoic acid	MeSH, HMDB
9-cis-11-trans-Octadecadienoic acid	MeSH, HMDB
Octadeca-9,11-dienoic acid	MeSH, HMDB
9,11-Octadecadienoate	MeSH, HMDB
c9t11 CLA	MeSH, HMDB
9-cis,11-trans-Linoleic acid	HMDB
Bovinic acid	HMDB
FA(18:2(9Z,11E))	HMDB
cis-9,trans-11-Octadecadienoic acid	HMDB
trans-11-cis-9-Octadecadienoic acid	HMDB

Chemical Formula

C₁₈H₃₂O₂

Average Mass

280.4455 Da

Monoisotopic Mass

280.24023 Da

IUPAC Name

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

Traditional Name

cis-9,trans-11-CLA

CAS Registry Number

Not Available

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

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Skeletonema marinoi	LOTUS Database	35616633

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 )

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
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

External Links

HMDB ID

HMDB0003797

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB093753

KNApSAcK ID

Not Available

Chemspider ID

4444245

KEGG Compound ID

C04056

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

Good Scents ID

Not Available

References

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. doi: 10.1093/ajcn/70.1.21. [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. doi: 10.1007/s11745-004-1348-6. [PubMed:15736916 ]
LOTUS database [Link]

Showing NP-Card for cis-9,trans-11-cla (NP0170923)

MOL for NP0170923 (cis-9,trans-11-cla)

3D MOL for NP0170923 (cis-9,trans-11-cla)

3D SDF for NP0170923 (cis-9,trans-11-cla)

3D-SDF for NP0170923 (cis-9,trans-11-cla)

PDB for NP0170923 (cis-9,trans-11-cla)

3D PDB for NP0170923 (cis-9,trans-11-cla)

SMILES for NP0170923 (cis-9,trans-11-cla)

INCHI for NP0170923 (cis-9,trans-11-cla)

Structure for NP0170923 (cis-9,trans-11-cla)

3D Structure for NP0170923 (cis-9,trans-11-cla)