Summary

IMPPAT Phytochemical identifier: IMPHY005949

Phytochemical name: (E)-beta-Damascone

Synonymous chemical names:
(e )- β -damascone, (e)- β -damascone, beta-damascone, β-damascone

External chemical identifiers:
CID:5374527, ChEMBL:CHEMBL4565078, ZINC:ZINC000100042658, FDASRS:I75J0X33Q6, SureChEMBL:SCHEMBL128464, MolPort-002-507-391

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Chemical structure information

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

InChI:
InChI=1S/C13H20O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5,7H,6,8-9H2,1-4H3/b7-5+

InChIKey:
BGTBFNDXYDYBEY-FNORWQNLSA-N

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

Functional groups:
C/C=C/C(=O)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: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Apocarotenoids

NP Classifier Class: Apocarotenoids (β-)

NP-Likeness score: 1.529

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Chemical structure download