Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000221

Phytochemical name: Citronellal

Synonymous chemical names:
citronellal, citronellal*, eitronellal, Citronellal, citronella1

External chemical identifiers:
CID:CID_7794, ChEMBL:CHEMBL447944, ChEBI:CHEBI:47856, FDASRS:QB99VZZ7GZ, SureChEMBL:SCHEMBL29275, MolPort-001-787-552

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Chemical structure information

SMILES:
O=CCC(CCC=C(C)C)C

InChI:
InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3

InChIKey:
NEHNMFOYXAPHSD-UHFFFAOYSA-N

DeepSMILES:
O=CCCCCC=CC)C)))))C

Functional groups:
CC=O, CC=C(C)C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Acyclic monoterpenoids

NP-Likeness score: 2.567

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Chemical structure download