R3X

Resveratrol-3-O-glucuronide

Created:	2015-03-05
Last modified:	2015-10-21

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1 entries where R3X is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	49
Chiral Atom Count	5
Bond Count	51
Aromatic Bond Count	12

2D diagram of R3X

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Chemical Component Summary
Name	Resveratrol-3-O-glucuronide
Systematic Name (OpenEye OEToolkits)	(2S,3S,4S,5R,6S)-6-[3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-oxidanyl-phenoxy]-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid
Formula	C₂₀ H₂₀ O₉
Molecular Weight	404.367
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)cc(C=Cc3ccc(O)cc3)c2
SMILES	OpenEye OEToolkits	1.7.6	c1cc(ccc1C=Cc2cc(cc(c2)OC3C(C(C(C(O3)C(=O)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)cc(/C=C/c3ccc(O)cc3)c2
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1cc(ccc1/C=C/c2cc(cc(c2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O)O
InChI	InChI	1.03	InChI=1S/C20H20O9/c21-12-5-3-10(4-6-12)1-2-11-7-13(22)9-14(8-11)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h1-9,15-18,20-25H,(H,26,27)/b2-1+/t15-,16-,17+,18-,20+/m0/s1
InChIKey	InChI	1.03	QWSAYEBSTMCFKY-OTPOQTMVSA-N

Related Resource References

Resource Name	Reference
PubChem	5273285
ChEMBL	CHEMBL3526289

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.