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Summary Geometry Related PDB entries

0VO

Summary

Name:	(4E,6Z)-7-(3-{[3,4-bis(hydroxymethyl)benzyl]oxy}phenyl)-3-ethylnona-4,6-dien-3-ol
Formula:	C26 H34 O4
Formal charge:	0
Formula weight:	410.546 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4E,6Z)-7-(3-{[3,4-bis(hydroxymethyl)benzyl]oxy}phenyl)-3-ethylnona-4,6-dien-3-ol
OpenEye OEToolkits	1.7.6	7-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]-3-ethyl-nona-4,6-dien-3-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O(c1cc(ccc1)/C(=C\C=C\C(O)(CC)CC)CC)Cc2ccc(c(c2)CO)CO
InChI	InChI	1.03	InChI=1S/C26H34O4/c1-4-21(10-8-14-26(29,5-2)6-3)22-9-7-11-25(16-22)30-19-20-12-13-23(17-27)24(15-20)18-28/h7-16,27-29H,4-6,17-19H2,1-3H3/b14-8?,21-10-
InChIKey	InChI	1.03	ZPQGIRYXMGFFNL-PKSQTMKJSA-N
SMILES_CANONICAL	CACTVS	3.370	CC/C(=C/C=C\C(O)(CC)CC)c1cccc(OCc2ccc(CO)c(CO)c2)c1
SMILES	CACTVS	3.370	CCC(=CC=CC(O)(CC)CC)c1cccc(OCc2ccc(CO)c(CO)c2)c1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CCC(=CC=CC(CC)(CC)O)c1cccc(c1)OCc2ccc(c(c2)CO)CO
SMILES	OpenEye OEToolkits	1.7.6	CCC(=CC=CC(CC)(CC)O)c1cccc(c1)OCc2ccc(c(c2)CO)CO

222036

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