Summary

IMPPAT Phytochemical identifier: IMPHY001672

Phytochemical name: 1-O-vanilloyl-beta-D-glucose

Synonymous chemical names:
glucovanillic acid

External chemical identifiers:
CID:14132344, ChEBI:71512, ZINC:ZINC000013515843

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC(=O)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C14H18O9/c1-21-8-4-6(2-3-7(8)16)13(20)23-14-12(19)11(18)10(17)9(5-15)22-14/h2-4,9-12,14-19H,5H2,1H3/t9-,10-,11+,12-,14+/m1/s1

InChIKey:
YROOZUQRTLHXIO-DIACKHNESA-N

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

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

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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: Phenylpropanoids and polyketides

ClassyFire Class: Tannins

ClassyFire Subclass: Hydrolyzable tannins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Simple phenolic acids

NP-Likeness score: 1.813

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Chemical structure download