Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID017994

Phytochemical name: Valerenyl acetate

Synonymous chemical names:
Valerenyl acetate

Chemical structure information

SMILES:
CC(=O)OC/C(=C/[C@H]1CC[C@@H](C2C1=C(C)CC2)C)/C

InChI:
InChI=1S/C17H26O2/c1-11(10-19-14(4)18)9-15-7-5-12(2)16-8-6-13(3)17(15)16/h9,12,15-16H,5-8,10H2,1-4H3/b11-9+/t12-,15+,16?/m0/s1

InChIKey:
GMTBKCJRMNJNFL-GMPMQYHNSA-N

DeepSMILES:
CC=O)OC/C=C/[C@H]CC[C@@H]CC6=CC)CC5)))))C))))))/C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCCCC2CC1

Scaffold Graph/Node level:
C1CCC2CCCC2C1

Scaffold Graph level:
C1CCC2CCCC2C1

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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: Valerenane sesquiterpenoids

NP-Likeness score: 2.154

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Chemical structure download