ISDA: 5AKS

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: R3X

IUPAC Name: Resveratrol-3-O-glucuronide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: C(=C/c1cccc(O[C@H]2CCCCO2)c1)\c1ccccc1

InChI: InChI=1S/C19H20O2/c1-2-7-16(8-3-1)12-13-17-9-6-10-18(15-17)21-19-11-4-5-14-20-19/h1-3,6-10,12-13,15,19H,4-5,11,14H2/b13-12+/t19-/m0/s1

InChI Key: NQMCUZCJEXSJPR-HYSAVQALSA-N

Physiochemical Descriptor:

Formula: C20 H20 O9

Molecular weight: 404.367

Hydrogen Bond Acceptor: 9

Hydrogen Bond Donor: 6

Rotatable Bonds: 10

Heavy Atoms: 29

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	1.7.6	(2S,3S,4S,5R,6S)-6-[3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-oxidanyl-phenoxy]-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
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
SMILES_CANONICAL	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
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_CANONICAL	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
SMILES	OpenEye OEToolkits	1.7.6	c1cc(ccc1C=Cc2cc(cc(c2)OC3C(C(C(C(O3)C(=O)O)O)O)O)O)O

Chemical Database Mapping