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Summary Geometry Related PDB entries

J8D

Summary

Name:	5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one
Synonyms:	diosmetin
Formula:	C16 H12 O6
Formal charge:	0
Formula weight:	300.263 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one
OpenEye OEToolkits	2.0.6	2-(4-methoxy-3-oxidanyl-phenyl)-5,7-bis(oxidanyl)chromen-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	COc1c(O)cc(cc1)C=3Oc2cc(O)cc(c2C(C=3)=O)O
InChI	InChI	1.03	InChI=1S/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7,17-19H,1H3
InChIKey	InChI	1.03	MBNGWHIJMBWFHU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(cc1O)C2=CC(=O)c3c(O)cc(O)cc3O2
SMILES	CACTVS	3.385	COc1ccc(cc1O)C2=CC(=O)c3c(O)cc(O)cc3O2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	COc1ccc(cc1O)C2=CC(=O)c3c(cc(cc3O2)O)O
SMILES	OpenEye OEToolkits	2.0.6	COc1ccc(cc1O)C2=CC(=O)c3c(cc(cc3O2)O)O

218853

건을2024-04-24부터공개중

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