Summary

IMPPAT Phytochemical identifier: IMPHY009516

Phytochemical name: 6-O-Galloylglucose

Synonymous chemical names:
6-o-galloyl-glucose

External chemical identifiers:
CID:128839, ChEMBL:CHEMBL1221848, SureChEMBL:SCHEMBL3228891

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Chemical structure information

SMILES:
O=C[C@@H]([C@H]([C@@H]([C@@H](COC(=O)c1cc(O)c(c(c1)O)O)O)O)O)O

InChI:
InChI=1S/C13H16O10/c14-3-8(17)11(20)12(21)9(18)4-23-13(22)5-1-6(15)10(19)7(16)2-5/h1-3,8-9,11-12,15-21H,4H2/t8-,9+,11+,12+/m0/s1

InChIKey:
SMZJCCHIPATQCN-LUTQBAROSA-N

DeepSMILES:
O=C[C@@H][C@H][C@@H][C@@H]COC=O)cccO)ccc6)O))O))))))))O))O))O))O

Functional groups:
CC=O, CO, cC(=O)OC, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Benzoic acids and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Gallotannins, Simple phenolic acids

NP-Likeness score: 1.533

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Chemical structure download