Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID009042

Phytochemical name: Gluconic acid

Synonymous chemical names:
gluconic acid

External chemical identifiers:
CID:CID_10690, ChEMBL:CHEMBL464345, ChEBI:CHEBI:33198, ZINC:ZINC000001531008, FDASRS:R4R8J0Q44B, SureChEMBL:SCHEMBL971, MolPort-003-934-936

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Chemical structure information

SMILES:
OC[C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O

InChI:
InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1

InChIKey:
RGHNJXZEOKUKBD-SQOUGZDYSA-N

DeepSMILES:
OC[C@H][C@H][C@@H][C@H]C=O)O))O))O))O))O

Functional groups:
CO, CC(=O)O

Link to spectral information:
MSBNK-RIKEN_ReSpect-PS058507, MSBNK-RIKEN-PR100708, MSBNK-Osaka_Univ-OUF00240, MSBNK-NAIST-KNA00638, MSBNK-NAIST-KNA00637, MSBNK-NAIST-KNA00548, MSBNK-NAIST-KNA00636, MSBNK-NAIST-KNA00546, MSBNK-Keio_Univ-KO000867, MSBNK-Keio_Univ-KO000866, MSBNK-Keio_Univ-KO000865, MSBNK-Keio_Univ-KO000864, MSBNK-Keio_Univ-KO000863, MSBNK-NAIST-KNA00547

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP Classifier Biosynthetic pathway: Carbohydrates

NP Classifier Superclass: Saccharides

NP Classifier Class: Monosaccharides

NP-Likeness score: 1.634

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Chemical structure download