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Summary Geometry Related PDB entries

CDZ

Summary

Name:	3,5-dihydroxy-4,6,6-tris(3-methylbut-2-en-1-yl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
Formula:	C25 H36 O4
Formal charge:	0
Formula weight:	400.551 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	3,5-dihydroxy-4,6,6-tris(3-methylbut-2-en-1-yl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
OpenEye OEToolkits	1.5.0	3,5-dihydroxy-4,6,6-tris(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(C1=C(O)C(=C(O)C(C1=O)(C\C=C(/C)C)C\C=C(/C)C)C\C=C(/C)C)C(C)C
SMILES_CANONICAL	CACTVS	3.341	CC(C)C(=O)C1=C(O)C(=C(O)C(CC=C(C)C)(CC=C(C)C)C1=O)CC=C(C)C
SMILES	CACTVS	3.341	CC(C)C(=O)C1=C(O)C(=C(O)C(CC=C(C)C)(CC=C(C)C)C1=O)CC=C(C)C
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CC(C)C(=O)C1=C(C(=C(C(C1=O)(CC=C(C)C)CC=C(C)C)O)CC=C(C)C)O
SMILES	OpenEye OEToolkits	1.5.0	CC(C)C(=O)C1=C(C(=C(C(C1=O)(CC=C(C)C)CC=C(C)C)O)CC=C(C)C)O
InChI	InChI	1.03	InChI=1S/C25H36O4/c1-15(2)9-10-19-22(27)20(21(26)18(7)8)24(29)25(23(19)28,13-11-16(3)4)14-12-17(5)6/h9,11-12,18,27-28H,10,13-14H2,1-8H3
InChIKey	InChI	1.03	UNCDMWKTFLUPHZ-UHFFFAOYSA-N

218853

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