Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000111

Phytochemical name: Citral

Synonymous chemical names:
citral a, geranial*, geranial(citral a), Geranial, citral, geranial/neral ratio, Citral, geraniol (6), decanol; geranial, geranial (in mixture with mw:184) 1, e-citral (geranial), geranial (e-citral), gerania1, citral*, geranial (in mixture with mw_184) 1, geraniol-aldehyde, alpha citral, geranioi, α-citral, e-citral, trans-citral, geranial, e-citral/geranial

External chemical identifiers:
CID:CID_638011, ChEMBL:CHEMBL1080997, ChEBI:CHEBI:16980, ZINC:ZINC000001529208, FDASRS:758ZMW724E, SureChEMBL:SCHEMBL23073, MolPort-001-783-112

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Chemical structure information

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

InChI:
InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7+

InChIKey:
WTEVQBCEXWBHNA-JXMROGBWSA-N

DeepSMILES:
O=C/C=C/CCC=CC)C)))))\C

Functional groups:
C/C(C)=C/C=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: 2.645

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Chemical structure download