Summary

IMPPAT Phytochemical identifier: IMPHY017437

Phytochemical name: beta-Methylionone

Synonymous chemical names:
beta.-methylionone

External chemical identifiers:
CID:5375218, ChEBI:88921, ZINC:ZINC000016997539, FDASRS:54PXU8D4R5, SureChEMBL:SCHEMBL1404271

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Chemical structure information

SMILES:
CCC(=O)/C=C/C1=C(C)CCCC1(C)C

InChI:
InChI=1S/C14H22O/c1-5-12(15)8-9-13-11(2)7-6-10-14(13,3)4/h8-9H,5-7,10H2,1-4H3/b9-8+

InChIKey:
LMWNGLDCJDIIBR-CMDGGOBGSA-N

DeepSMILES:
CCC=O)/C=C/C=CC)CCCC6C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCCCC1

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: Apocarotenoids (β-)

NP-Likeness score: 1.883

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Chemical structure download