Summary

IMPPAT Phytochemical identifier: IMPHY010622

Phytochemical name: 4-Oxo-bedfordia acid

Synonymous chemical names:
4-oxo-bedfordia acid

Chemical structure information

SMILES:
CC(=O)CCC1=CC[C@@H](CC[C@@H]1C)C(=C)C(=O)O

InChI:
InChI=1S/C15H22O3/c1-10-4-6-14(12(3)15(17)18)9-8-13(10)7-5-11(2)16/h8,10,14H,3-7,9H2,1-2H3,(H,17,18)/t10-,14+/m0/s1

InChIKey:
NIQIMYXBAQAIAT-IINYFYTJSA-N

DeepSMILES:
CC=O)CCC=CC[C@@H]CC[C@@H]7C))))C=C)C=O)O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCCCCC1

Scaffold Graph/Node level:
C1CCCCCC1

Scaffold Graph level:
C1CCCCCC1

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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: 1.903

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Chemical structure download