Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID006819

Phytochemical name: Citronellic acid

Synonymous chemical names:
citronellic-acid, Citronellic acid, citronellic acid

External chemical identifiers:
CID:CID_10402, ChEMBL:CHEMBL2288023, ChEBI:CHEBI:80507, FDASRS:1JJT408R87, SureChEMBL:SCHEMBL193354, MolPort-001-792-025

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Chemical structure information

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

InChI:
InChI=1S/C10H18O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,9H,4,6-7H2,1-3H3,(H,11,12)

InChIKey:
GJWSUKYXUMVMGX-UHFFFAOYSA-N

DeepSMILES:
CCCC=O)O)))CCC=CC)C

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

Link to spectral information:
MSBNK-EPA-ENTACT_AGILENT002293

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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: Fatty acids

NP Classifier Superclass: Fatty Acids and Conjugates

NP Classifier Class: Branched fatty acids

NP-Likeness score: 1.942

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Chemical structure download