Details of the Drug

General Information of Drug (ID: DMRELJ0)

Drug Name
Bovinic acid
Synonyms
Trans-11 conjugated linoleic acid; Conjugated linoleic acid; Ricinenic acid; Rumenic acid; (9Z,11E)-9,11-octadecadienoic acid; (9Z,11E)-Octadecadienoic acid; (9Z,11E)-octadeca-9,11-dienoic acid; 2540-56-9; 46JZW3MR59; 9(Z),11(E)-octadecadienoic acid; 9,11-Octadecadienoic acid, (9Z,11E)-; 9-cis,11-trans-Octadecadienoic acid solution; 9-cis,11-trans-octadecadienoic acid; 9Z, 11E-Linoleic acid; 9Z,11E-octadecadienoic acid; UNII-46JZW3MR59; c9t11CLA; cis-9, trans-11-octadecadienoic acid; cis-9,trans-11 conjugated linoleic acid
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 280.4
Logarithm of the Partition Coefficient (xlogp) 7.1
Rotatable Bond Count (rotbonds) 14
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C18H32O2
IUPAC Name
(9Z,11E)-octadeca-9,11-dienoic acid
Canonical SMILES
CCCCCCC=CC=CCCCCCCCC(=O)O
InChI
JBYXPOFIGCOSSB-GOJKSUSPSA-N
InChIKey
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-
Cross-matching ID
PubChem CID
5280644
ChEBI ID
CHEBI:32798
CAS Number
2540-56-9
INTEDE ID
DR2728

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Linoleic acid reductase (cla-r)
Main DME 		DEVYB4R Q19KJ0_BUTFI Substrate [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Effect of linoleic acid concentration on conjugated linoleic acid production by Butyrivibrio fibrisolvens A38. Appl Environ Microbiol. 2000 Dec;66(12):5226-30.