Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000303

Phytochemical name: Citric acid

Synonymous chemical names:
citric acid, citric, citric-acid, citirc acid

External chemical identifiers:
CID:CID_311, ChEMBL:CHEMBL1261, ChEBI:CHEBI:30769, ZINC:ZINC000000895081, FDASRS:XF417D3PSL, SureChEMBL:SCHEMBL842, MolPort-046-936-449

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Chemical structure information

SMILES:
OC(=O)C(CC(=O)O)(CC(=O)O)O

InChI:
InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

InChIKey:
KRKNYBCHXYNGOX-UHFFFAOYSA-N

DeepSMILES:
OC=O)CCC=O)O)))CC=O)O)))O

Functional groups:
CC(=O)O, CO

Link to spectral information:
MSBNK-NAIST-KNA00551, MSBNK-NAIST-KNA00552, MSBNK-NAIST-KNA00812, MSBNK-NAIST-KNA00813, MSBNK-RIKEN_ReSpect-PS001007, MSBNK-Osaka_Univ-OUF00140, MSBNK-RIKEN-PR010003, MSBNK-RIKEN-PR100481, MSBNK-NAIST-KNA00550, MSBNK-NAIST-KNA00814, MSBNK-MSSJ-MSJ00749, MSBNK-Keio_Univ-KO000383, MSBNK-MSSJ-MSJ00723, MSBNK-MSSJ-MSJ00721, MSBNK-MSSJ-MSJ00719, MSBNK-MSSJ-MSJ00700, MSBNK-MSSJ-MSJ00682, MSBNK-Keio_Univ-KO000385, MSBNK-Keio_Univ-KO000384, MSBNK-Keio_Univ-KO000382, MSBNK-Keio_Univ-KO000381, MSBNK-MSSJ-MSJ00743

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Tricarboxylic acids and derivatives

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty Acids and Conjugates

NP Classifier Class: Hydroxy fatty acids

NP-Likeness score: 1.055

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Chemical structure download