Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID014782

Phytochemical name: alpha-Bisabolenal

Synonymous chemical names:
α-bisabolenal

External chemical identifiers:
CID:CID_91748523

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Chemical structure information

SMILES:
O=CC1=CCC(CC1)/C(=C\CC=C(C)C)/C

InChI:
InChI=1S/C15H22O/c1-12(2)5-4-6-13(3)15-9-7-14(11-16)8-10-15/h5-7,11,15H,4,8-10H2,1-3H3/b13-6-

InChIKey:
QKYFEBFAJXZXEK-MLPAPPSSSA-N

DeepSMILES:
O=CC=CCCCC6))/C=C\CC=CC)C)))))/C

Functional groups:
CC=C(C=O)C, C/C=C(\C)C, CC=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: Sesquiterpenoids

NP Classifier Class: Bisabolane sesquiterpenoids

NP-Likeness score: 2.655

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Chemical structure download