Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID004215

Phytochemical name: Penicillic acid

Synonymous chemical names:
penicillic acid

External chemical identifiers:
CID:CID_1268111, ZINC:ZINC000001854717, SureChEMBL:SCHEMBL8050382, MolPort-016-580-910

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Chemical structure information

SMILES:
CO/C(=C\C(=O)O)/C(=O)C(=C)C

InChI:
InChI=1S/C8H10O4/c1-5(2)8(11)6(12-3)4-7(9)10/h4H,1H2,2-3H3,(H,9,10)/b6-4-

InChIKey:
VOUGEZYPVGAPBB-XQRVVYSFSA-N

DeepSMILES:
CO/C=C\C=O)O)))/C=O)C=C)C

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

Link to spectral information:
MSBNK-AAFC-AC000670, MSBNK-AAFC-AC000669, MSBNK-AAFC-AC000667, MSBNK-AAFC-AC000666, MSBNK-AAFC-AC000668

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Keto acids and derivatives

ClassyFire Subclass: Medium-chain keto acids and derivatives

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty Acids and Conjugates

NP Classifier Class: Branched fatty acids

NP-Likeness score: 1.082

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Chemical structure download