Summary

IMPPAT Phytochemical identifier: IMPHY015986

Phytochemical name: Vetiveryl acetate

Synonymous chemical names:
vetiveryl acetate

External chemical identifiers:
CID:8347, FDASRS:Z5JO63XGNK, SureChEMBL:SCHEMBL758651

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Chemical structure information

SMILES:
CC(=O)OC1CC(C)C2C(C(=C1)C)CC(=C(C)C)C2

InChI:
InChI=1S/C17H26O2/c1-10(2)14-8-16-11(3)6-15(19-13(5)18)7-12(4)17(16)9-14/h6,12,15-17H,7-9H2,1-5H3

InChIKey:
UAVFEMBKDRODDE-UHFFFAOYSA-N

DeepSMILES:
CC=O)OCCCC)CCC=C7)C))CC=CC)C))C5

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CC2C=CCCCC2C1

Scaffold Graph/Node level:
CC1CC2CCCCCC2C1

Scaffold Graph level:
CC1CC2CCCCCC2C1

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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

NP Classifier Class: Cadinane sesquiterpenoids

NP-Likeness score: 2.368

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Chemical structure download