Summary

IMPPAT Phytochemical identifier: IMPHY003440

Phytochemical name: 4-(beta-D-glucosyloxy)benzoic acid

Synonymous chemical names:
4-beta-d-glucoside-hydroxybenzoic-acid

External chemical identifiers:
CID:440186, ChEBI:16741, ZINC:ZINC000004096269

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2ccc(cc2)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O

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

InChIKey:
XSSDYIMYZONMBL-BZNQNGANSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occcccc6))C=O)O)))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, cC(=O)O, 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: 1.557

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Chemical structure download