Summary

IMPPAT Phytochemical identifier: IMPHY007174

Phytochemical name: Glucovanillin

Synonymous chemical names:
glucovanillin

External chemical identifiers:
CID:6452133, ZINC:ZINC000004081510, FDASRS:H81U1KBS6E, SureChEMBL:SCHEMBL1646303, MolPort-000-629-564

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2ccc(cc2OC)C=O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C14H18O8/c1-20-9-4-7(5-15)2-3-8(9)21-14-13(19)12(18)11(17)10(6-16)22-14/h2-5,10-14,16-19H,6H2,1H3/t10-,11-,12+,13-,14-/m1/s1

InChIKey:
LPRNQMUKVDHCFX-RKQHYHRCSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occcccc6OC))))C=O)))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, cC=O, cOC, 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: 1.709

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Chemical structure download