Summary

IMPPAT Phytochemical identifier: IMPHY005251

Phytochemical name: Vanillyl beta-D-glucopyranoside

Synonymous chemical names:
vanillyl alcohol-phenylglucoside

External chemical identifiers:
CID:21627672, ChEBI:86958, ZINC:ZINC000095639295

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OCc2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C14H20O8/c1-20-9-4-7(2-3-8(9)16)6-21-14-13(19)12(18)11(17)10(5-15)22-14/h2-4,10-19H,5-6H2,1H3/t10-,11-,12+,13-,14-/m1/s1

InChIKey:
XNUBWLDOGBNCKT-RKQHYHRCSA-N

DeepSMILES:
OC[C@H]O[C@@H]OCcccccc6)OC)))O)))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(COC2CCCCO2)cc1

Scaffold Graph/Node level:
C1CCC(COC2CCCCO2)CC1

Scaffold Graph level:
C1CCC(CCC2CCCCC2)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-Likeness score: 1.781

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Chemical structure download