Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002834

Phytochemical name: (-)-Myrtenyl isovalerate

Synonymous chemical names:
myrtenyl isovalerate

External chemical identifiers:
CID:CID_5319992, ChEBI:CHEBI:173710, SureChEMBL:SCHEMBL19919382

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Chemical structure information

SMILES:
CC(CC(=O)OCC1=CCC2CC1C2(C)C)C

InChI:
InChI=1S/C15H24O2/c1-10(2)7-14(16)17-9-11-5-6-12-8-13(11)15(12,3)4/h5,10,12-13H,6-9H2,1-4H3

InChIKey:
TVGPYTOYKLZBPA-UHFFFAOYSA-N

DeepSMILES:
CCCC=O)OCC=CCCCC6C4C)C))))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CC(C1)C2

Scaffold Graph/Node level:
C1CC2CC(C1)C2

Scaffold Graph level:
C1CC2CC(C1)C2

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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: Pinane monoterpenoids

NP-Likeness score: 1.562

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Chemical structure download