Summary

IMPPAT Phytochemical identifier: IMPHY016107

Phytochemical name: (Z)-3-Oxo-retro-alpha-ionol

Synonymous chemical names:
(z)-3-oxo-retro-α-ionol

External chemical identifiers:
CID:91747422

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Chemical structure information

SMILES:
CC(C/C=C1/C(C)CC(=O)CC1(C)C)O

InChI:
InChI=1S/C13H22O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h6,9-10,14H,5,7-8H2,1-4H3/b12-6-

InChIKey:
PEEBQRPOLIDAGI-SDQBBNPISA-N

DeepSMILES:
CCC/C=C/CC)CC=O)CC/6C)C)))))))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC(=O)CC1

Scaffold Graph/Node level:
CC1CCC(O)CC1

Scaffold Graph level:
CC1CCC(C)CC1

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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: Apocarotenoids

NP Classifier Class: Megastigmanes

NP-Likeness score: 1.813

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Chemical structure download