Summary

IMPPAT Phytochemical identifier: IMPHY000659

Phytochemical name: 4-Glucogallic acid

Synonymous chemical names:
glucogallic-acid

External chemical identifiers:
CID:10088114, ZINC:ZINC000095620773, SureChEMBL:SCHEMBL3140292

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2c(O)cc(cc2O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O

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

InChIKey:
YPSNWSNUXIIKHO-YANYRWCTSA-N

DeepSMILES:
OC[C@H]O[C@@H]OccO)cccc6O)))C=O)O)))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(OC2CCCCO2)cc1

Scaffold Graph/Node level:
C1CCC(OC2CCCCO2)CC1

Scaffold Graph level:
C1CCC(CC2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Simple phenolic acids

NP-Likeness score: 1.925

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Chemical structure download