Summary

IMPPAT Phytochemical identifier: IMPHY017889

Phytochemical name: (4S)-4-(6-methylhepta-1,5-dien-2-yl)cyclohexene-1-carbaldehyde

Synonymous chemical names:
β-bisabolenal

External chemical identifiers:
CID:91999216

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Chemical structure information

SMILES:
O=CC1=CC[C@H](CC1)C(=C)CCC=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,3-4,6,8-10H2,1-2H3/t15-/m1/s1

InChIKey:
JZLKKMAUZMMUMS-OAHLLOKOSA-N

DeepSMILES:
O=CC=CC[C@H]CC6))C=C)CCC=CC)C

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

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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: 2.864

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Chemical structure download