Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID004792

Phytochemical name: Nerolidyl acetate

Synonymous chemical names:
nerolidol acetate, Nerolidyl acetate, (e)-nerolidyl acetate, nerolidyl acetate

External chemical identifiers:
CID:CID_5363426, ChEBI:CHEBI:173885, SureChEMBL:SCHEMBL2004079

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Chemical structure information

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

InChI:
InChI=1S/C17H28O2/c1-7-17(6,19-16(5)18)13-9-12-15(4)11-8-10-14(2)3/h7,10,12H,1,8-9,11,13H2,2-6H3/b15-12+

InChIKey:
PRNJXUQTUSFYLV-NTCAYCPXSA-N

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

Functional groups:
C=CC, COC(C)=O, C/C=C(/C)C, 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: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids, Monoterpenoids

NP Classifier Class: Acyclic monoterpenoids, Farnesane sesquiterpenoids

NP-Likeness score: 2.543

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Chemical structure download