Summary

IMPPAT Phytochemical identifier: IMPHY001699

Phytochemical name: 4-Hydroxybenzoyl glucose

Synonymous chemical names:
4-hydroxybenzoyl-glucose, beta-d-1-(4-hydroxybenzoyl)glucose

External chemical identifiers:
CID:14132342, ChEMBL:CHEMBL482044, ChEBI:145301, ZINC:ZINC000013507869

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC(=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C13H16O8/c14-5-8-9(16)10(17)11(18)13(20-8)21-12(19)6-1-3-7(15)4-2-6/h1-4,8-11,13-18H,5H2/t8-,9-,10+,11-,13+/m1/s1

InChIKey:
XWTGDGASXRARSP-HMUNZLOLSA-N

DeepSMILES:
OC[C@H]O[C@@H]OC=O)cccccc6))O)))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CCCCO1)c1ccccc1

Scaffold Graph/Node level:
OC(OC1CCCCO1)C1CCCCC1

Scaffold Graph level:
CC(CC1CCCCC1)C1CCCCC1

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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: 1.915

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Chemical structure download