Summary

IMPPAT Phytochemical identifier: IMPHY008012

Phytochemical name: Homovanillyl alcohol

Synonymous chemical names:
homovanillyl alcohol

External chemical identifiers:
CID:16928, ChEMBL:CHEMBL3747068, ChEBI:173769, ZINC:ZINC000000388293, FDASRS:9A7EE8MS6A, SureChEMBL:SCHEMBL43681, MolPort-001-794-486

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Chemical structure information

SMILES:
OCCc1ccc(c(c1)OC)O

InChI:
InChI=1S/C9H12O3/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,10-11H,4-5H2,1H3

InChIKey:
XHUBSJRBOQIZNI-UHFFFAOYSA-N

DeepSMILES:
OCCcccccc6)OC)))O

Functional groups:
CO, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Phenols

ClassyFire Subclass: Methoxyphenols

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylethanoids (C6-C2)

NP Classifier Class: Phenylethanoids

NP-Likeness score: 0.982

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Chemical structure download