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Summary Geometry Related PDB entries

MYF

Summary

Name:	5,7-DIHYDROXY-2-(3,4,5-TRIHYDROXYPHENYL)-4H-CHROMEN-4-ONE
Synonyms:	2-(3,4,5-TRIHYDROXYPHENYL)-5,7-DIHYDROXY-4H-1-BENZOPYRAN-4-ONE PENTAHYDROXYFLAVONE
Formula:	C15 H10 O7
Formal charge:	0
Formula weight:	302.236 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one
OpenEye OEToolkits	1.5.0	5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C1c3c(OC(=C1)c2cc(O)c(O)c(O)c2)cc(O)cc3O
SMILES_CANONICAL	CACTVS	3.341	Oc1cc(O)c2C(=O)C=C(Oc2c1)c3cc(O)c(O)c(O)c3
SMILES	CACTVS	3.341	Oc1cc(O)c2C(=O)C=C(Oc2c1)c3cc(O)c(O)c(O)c3
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1c(cc(c(c1O)O)O)C2=CC(=O)c3c(cc(cc3O2)O)O
SMILES	OpenEye OEToolkits	1.5.0	c1c(cc(c(c1O)O)O)C2=CC(=O)c3c(cc(cc3O2)O)O
InChI	InChI	1.03	InChI=1S/C15H10O7/c16-7-3-8(17)14-9(18)5-12(22-13(14)4-7)6-1-10(19)15(21)11(20)2-6/h1-5,16-17,19-21H
InChIKey	InChI	1.03	ARSRJFRKVXALTF-UHFFFAOYSA-N

218853

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