Summary

IMPPAT Phytochemical identifier: IMPHY015155

Phytochemical name: 12-Hydroxy-beta-caryophyllene acetate

Synonymous chemical names:
12-hydroxy- β -caryophyllene acetate

External chemical identifiers:
CID:91749980

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Chemical structure information

SMILES:
CC(=O)OCC1(C)C[C@H]2[C@H]1CC/C(=CCCC2=C)/C

InChI:
InChI=1S/C17H26O2/c1-12-6-5-7-13(2)15-10-17(4,11-19-14(3)18)16(15)9-8-12/h6,15-16H,2,5,7-11H2,1,3-4H3/b12-6-/t15-,16-,17?/m1/s1

InChIKey:
VKTLOEXWZVKMMV-ZLLFSJMBSA-N

DeepSMILES:
CC=O)OCCC)C[C@H][C@H]4CC/C=CCCC9=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: 3.161

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Chemical structure download