Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018207

Phytochemical name: Alpha iso-methyl ionol

Synonymous chemical names:
Alpha iso-methyl ionol

External chemical identifiers:
CID:CID_70151311

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Chemical structure information

SMILES:
CCC(/C=C/C1C(=CCCC1(C)C)C)O

InChI:
InChI=1S/C14H24O/c1-5-12(15)8-9-13-11(2)7-6-10-14(13,3)4/h7-9,12-13,15H,5-6,10H2,1-4H3/b9-8+

InChIKey:
WALHLZRJZMVZCZ-CMDGGOBGSA-N

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

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

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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(ε-)

NP-Likeness score: 2.623

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Chemical structure download