Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000222

Phytochemical name: Neral

Synonymous chemical names:
cis-citral, β-citral, (Z)-citral, neral (citral b), neral(citralb), neral*, beta-citral, neral ((z)-citral), beta citral, neral (main), citral b, Neral, neral

External chemical identifiers:
CID:CID_643779, ChEBI:CHEBI:29020, ZINC:ZINC000012358789, FDASRS:8M466BQL1X, SureChEMBL:SCHEMBL21491

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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-YFHOEESVSA-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