Summary

IMPPAT Phytochemical identifier: IMPHY006013

Phytochemical name: beta-Hydroxypropiovanillone

Synonymous chemical names:
3-hydroxy-1 (4-hydroxy-3-methoxyphenyl)-1-propanone, 3-me ether-1-(3,4-dihydroxyphenyl)-3-hydroxy-1-propanone

External chemical identifiers:
CID:75142, ChEMBL:CHEMBL485875, ZINC:ZINC000001841383, FDASRS:M22UI268J1, SureChEMBL:SCHEMBL4545341, MolPort-022-379-189

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Chemical structure information

SMILES:
OCCC(=O)c1ccc(c(c1)OC)O

InChI:
InChI=1S/C10H12O4/c1-14-10-6-7(2-3-9(10)13)8(12)4-5-11/h2-3,6,11,13H,4-5H2,1H3

InChIKey:
NXCPMSUBVRGTSE-UHFFFAOYSA-N

DeepSMILES:
OCCC=O)cccccc6)OC)))O

Functional groups:
CO, cC(C)=O, 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: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 0.699

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Chemical structure download