Summary

IMPPAT Phytochemical identifier: IMPHY006405

Phytochemical name: 3-Hydroxy-beta-damascone

Synonymous chemical names:
3-hydroxy-beta-damascone

External chemical identifiers:
CID:5366075

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Chemical structure information

SMILES:
C/C=C/C(=O)C1=C(C)C(O)CCC1(C)C

InChI:
InChI=1S/C13H20O2/c1-5-6-11(15)12-9(2)10(14)7-8-13(12,3)4/h5-6,10,14H,7-8H2,1-4H3/b6-5+

InChIKey:
NOORESDHJXLGAO-AATRIKPKSA-N

DeepSMILES:
C/C=C/C=O)C=CC)CO)CCC6C)C

Functional groups:
C/C=C/C(=O)C(C)=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: 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: 2.04

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Chemical structure download