G7G

Genistein-7-O-glucuronide

Created:	2015-03-06
Last modified:	2015-10-21

Find Related PDB Entry
1 entries where G7G is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	50
Chiral Atom Count	5
Bond Count	53
Aromatic Bond Count	12

2D diagram of G7G

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	Genistein-7-O-glucuronide
Systematic Name (OpenEye OEToolkits)	(2S,3S,4S,5R,6S)-6-[3-(4-hydroxyphenyl)-5-oxidanyl-4-oxidanylidene-chromen-7-yl]oxy-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid
Formula	C₂₁ H₁₈ O₁₁
Molecular Weight	446.361
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	O[CH]1[CH](O)[CH](O[CH]([CH]1O)C(O)=O)Oc2cc(O)c3c(OC=C(C3=O)c4ccc(O)cc4)c2
SMILES	OpenEye OEToolkits	1.7.6	c1cc(ccc1C2=COc3cc(cc(c3C2=O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O
Canonical SMILES	CACTVS	3.385	O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(O)=O)Oc2cc(O)c3c(OC=C(C3=O)c4ccc(O)cc4)c2
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1cc(ccc1C2=COc3cc(cc(c3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O
InChI	InChI	1.03	InChI=1S/C21H18O11/c22-9-3-1-8(2-4-9)11-7-30-13-6-10(5-12(23)14(13)15(11)24)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-23,25-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1
InChIKey	InChI	1.03	JIVINIISUDEORF-ZFORQUDYSA-N

Related Resource References

Resource Name	Reference
PubChem	15940724
ChEMBL	CHEMBL3527014

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.