Summary

IMPPAT Phytochemical identifier: IMPHY010003

Phytochemical name: 3,4-Didehydro-beta-ionol

Synonymous chemical names:
dehydro-β-ionol

External chemical identifiers:
CID:6428792

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Chemical structure information

SMILES:
CC(/C=C/C1=C(C)C=CCC1(C)C)O

InChI:
InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-8,11,14H,9H2,1-4H3/b8-7+

InChIKey:
SJICFWRZYCWFOK-BQYQJAHWSA-N

DeepSMILES:
CC/C=C/C=CC)C=CCC6C)C)))))))))O

Functional groups:
C/C=C/C1=C(C)C=CCC1, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCCC=C1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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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: 2.997

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Chemical structure download