Summary

IMPPAT Phytochemical identifier: IMPHY016943

Phytochemical name: Acetic acid [(1R,9S)-11,11-dimethyl-8-methylenebicyclo[7.2.0]undeca-4-ene-4-yl]methyl ester

Synonymous chemical names:
14-acetoxy-β-caryophyllene

External chemical identifiers:
CID:102006021

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Chemical structure information

SMILES:
CC(=O)OC/C/1=C/CCC(=C)[C@@H]2[C@@H](CC1)C(C2)(C)C

InChI:
InChI=1S/C17H26O2/c1-12-6-5-7-14(11-19-13(2)18)8-9-16-15(12)10-17(16,3)4/h7,15-16H,1,5-6,8-11H2,2-4H3/b14-7+/t15-,16-/m1/s1

InChIKey:
XLKYRVILZQUEJC-DJYJQHBUSA-N

DeepSMILES:
CC=O)OC/C=C/CCC=C)[C@@H][C@@H]CC9))CC4)C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC=CCCC2CCC12

Scaffold Graph/Node level:
CC1CCCCCCC2CCC12

Scaffold Graph level:
CC1CCCCCCC2CCC12

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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: Caryophyllane sesquiterpenoids

NP-Likeness score: 2.805

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Chemical structure download