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Summary Geometry Related PDB entries

R12

Summary

Name:	(2E,4E,6E,8E)-9-(4-hydroxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
Formula:	C20 H24 O3
Formal charge:	0
Formula weight:	312.403 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2E,4E,6E,8E)-9-(4-hydroxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
OpenEye OEToolkits	1.7.2	(2E,4E,6E,8E)-3,7-dimethyl-9-(2,3,6-trimethyl-4-oxidanyl-phenyl)nona-2,4,6,8-tetraenoic acid

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
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
SMILES_CANONICAL	CACTVS	3.370	CC(=C/C=C/C(C)=C/C(O)=O)\C=C\c1c(C)cc(O)c(C)c1C
SMILES	CACTVS	3.370	CC(=CC=CC(C)=CC(O)=O)C=Cc1c(C)cc(O)c(C)c1C
SMILES_CANONICAL	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
SMILES	OpenEye OEToolkits	1.7.2	Cc1cc(c(c(c1C=CC(=CC=CC(=CC(=O)O)C)C)C)C)O

222415

數據於2024-07-10公開中

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