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Summary Geometry Related PDB entries

R13

Summary

Name:	3-METHYL-7-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPHTHALEN-2-YL) -OCTA-2,4,6-TRIENOIC ACID
Formula:	C23 H30 O2
Formal charge:	0
Formula weight:	338.483 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(2E,4E,6E)-3-methyl-7-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)octa-2,4,6-trienoic acid
OpenEye OEToolkits	1.5.0	(2E,4E,6E)-3-methyl-7-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)\C=C(\C=C\C=C(\c1ccc2c(c1)C(CCC2(C)C)(C)C)C)C
SMILES_CANONICAL	CACTVS	3.341	CC(/C=C/C=C(C)/c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(O)=O
SMILES	CACTVS	3.341	CC(C=CC=C(C)c1ccc2c(c1)C(C)(C)CCC2(C)C)=CC(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C\C(=C/C(=O)O)\C=C\C=C(/C)\c1ccc2c(c1)C(CCC2(C)C)(C)C
SMILES	OpenEye OEToolkits	1.5.0	CC(=CC(=O)O)C=CC=C(C)c1ccc2c(c1)C(CCC2(C)C)(C)C
InChI	InChI	1.03	InChI=1S/C23H30O2/c1-16(14-21(24)25)8-7-9-17(2)18-10-11-19-20(15-18)23(5,6)13-12-22(19,3)4/h7-11,14-15H,12-13H2,1-6H3,(H,24,25)/b8-7+,16-14+,17-9+
InChIKey	InChI	1.03	HGGVUZHIUHCATB-OOUGZNGESA-N

222415

PDB entries from 2024-07-10

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