R12

(2E,4E,6E,8E)-9-(4-hydroxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid

Created:	1999-07-08
Last modified:	2011-10-25

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1 entries where R12 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	47
Chiral Atom Count	0
Bond Count	47
Aromatic Bond Count	6

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Chemical Component Summary
Name	(2E,4E,6E,8E)-9-(4-hydroxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
Systematic Name (OpenEye OEToolkits)	(2E,4E,6E,8E)-3,7-dimethyl-9-(2,3,6-trimethyl-4-oxidanyl-phenyl)nona-2,4,6,8-tetraenoic acid
Formula	C₂₀ H₂₄ O₃
Molecular Weight	312.403
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)\C=C(\C=C\C=C(\C=C\c1c(cc(O)c(c1C)C)C)C)C
SMILES	CACTVS	3.370	CC(=CC=CC(C)=CC(O)=O)C=Cc1c(C)cc(O)c(C)c1C
SMILES	OpenEye OEToolkits	1.7.2	Cc1cc(c(c(c1C=CC(=CC=CC(=CC(=O)O)C)C)C)C)O
Canonical SMILES	CACTVS	3.370	CC(=C/C=C/C(C)=C/C(O)=O)\C=C\c1c(C)cc(O)c(C)c1C
Canonical SMILES	OpenEye OEToolkits	1.7.2	Cc1cc(c(c(c1/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C)C)C)O
InChI	InChI	1.03	InChI=1S/C20H24O3/c1-13(7-6-8-14(2)11-20(22)23)9-10-18-15(3)12-19(21)17(5)16(18)4/h6-12,21H,1-5H3,(H,22,23)/b8-6+,10-9+,13-7+,14-11+
InChIKey	InChI	1.03	CAAFTBWHFUPDGX-OFCLTBKTSA-N

Drug Info: DrugBank

DrugBank ID	DB08455
Name	Ro 12-7310
Groups	experimental
Synonyms	(2E,4E,6E,8E)-9-(4-Hydroxy-2,3,6-trimethylphenyl)-3,7-dimethyl-2,4,6,8-nonatetraenoic acid Ro 12-7310
Categories	Alkenes Biological Factors Carotenoids Hydrocarbons, Acyclic Pigments, Biological Polyenes Retinoids Terpenes
CAS number	65316-65-6

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Cellular retinoic acid-binding protein 2	MPNFSGNWKIIRSENFEELLKVLGVNVMLRKIAVAAASKPAVEIKQEGDT...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682