Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID013161

Phytochemical name: Unii-VB9QK4ixw4

Synonymous chemical names:
norsolanadione

External chemical identifiers:
CID:CID_13194822, FDASRS:VB9QK4IXW4

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Chemical structure information

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

InChI:
InChI=1S/C12H20O2/c1-9(2)12(7-5-10(3)13)8-6-11(4)14/h5,7,9,12H,6,8H2,1-4H3/b7-5+

InChIKey:
LMQNNMSEZLHCKT-FNORWQNLSA-N

DeepSMILES:
CC=O)CC[C@H]CC)C))/C=C/C=O)C

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

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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: Fatty acids

NP Classifier Superclass: Fatty acyls

NP Classifier Class: Oxygenated hydrocarbons

NP-Likeness score: 1.962

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Chemical structure download