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Summary Geometry Related PDB entries

V5M

Summary

Name:	(2E)-3-{4-hydroxy-3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-methoxyphenyl}prop-2-enoic acid
Formula:	C19 H18 O6
Formal charge:	0
Formula weight:	342.343 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2E)-3-{4-hydroxy-3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-methoxyphenyl}prop-2-enoic acid
OpenEye OEToolkits	2.0.7	(~{E})-3-[3-methoxy-5-[(~{E})-2-(3-methoxy-4-oxidanyl-phenyl)ethenyl]-4-oxidanyl-phenyl]prop-2-enoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(c(cc(cc1)\C=C\c2cc(cc(c2O)OC)\C=C\C(=O)O)OC)O
InChI	InChI	1.03	InChI=1S/C19H18O6/c1-24-16-10-12(4-7-15(16)20)3-6-14-9-13(5-8-18(21)22)11-17(25-2)19(14)23/h3-11,20,23H,1-2H3,(H,21,22)/b6-3+,8-5+
InChIKey	InChI	1.03	SLIMCXCSQXYCGL-JENUQAQBSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(ccc1O)\C=C\c2cc(\C=C\C(O)=O)cc(OC)c2O
SMILES	CACTVS	3.385	COc1cc(ccc1O)C=Cc2cc(C=CC(O)=O)cc(OC)c2O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1cc(ccc1O)/C=C/c2cc(cc(c2O)OC)/C=C/C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	COc1cc(ccc1O)C=Cc2cc(cc(c2O)OC)C=CC(=O)O

224931

건을2024-09-11부터공개중

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