Summary

IMPPAT Phytochemical identifier: IMPHY005003

Phytochemical name: 6-O-galloyl-beta-D-glucose

Synonymous chemical names:
6-o-galloyl-d-glucose

External chemical identifiers:
CID:5317463, ChEMBL:CHEMBL518124, ChEBI:65941, ZINC:ZINC000033831306

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Chemical structure information

SMILES:
O[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C13H16O10/c14-5-1-4(2-6(15)8(5)16)12(20)22-3-7-9(17)10(18)11(19)13(21)23-7/h1-2,7,9-11,13-19,21H,3H2/t7-,9-,10+,11-,13-/m1/s1

InChIKey:
VGVDLJNNDOFWKT-JEUROIALSA-N

DeepSMILES:
O[C@@H]O[C@H]COC=O)cccO)ccc6)O))O))))))))[C@H][C@@H][C@H]6O))O))O

Functional groups:
CO, CO[C@H](C)O, cC(=O)OC, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OCC1CCCCO1)c1ccccc1

Scaffold Graph/Node level:
OC(OCC1CCCCO1)C1CCCCC1

Scaffold Graph level:
CC(CCC1CCCCC1)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: Simple phenolic acids

NP-Likeness score: 1.7

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Chemical structure download