Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID004520

Phytochemical name: alpha-D-galactopyranuronic acid

Synonymous chemical names:
pectine, calcium pectate, homogalacturonan

External chemical identifiers:
CID:CID_445929, ChEBI:CHEBI:33885, ZINC:ZINC000004228259, FDASRS:CEP8I6411H, SureChEMBL:SCHEMBL12468784

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Chemical structure information

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

InChI:
InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6-/m0/s1

InChIKey:
AEMOLEFTQBMNLQ-BKBMJHBISA-N

DeepSMILES:
O[C@H]O[C@H]C=O)O))[C@@H][C@@H][C@H]6O))O))O

Functional groups:
CO[C@H](O)C, CC(=O)O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCOCC1

Scaffold Graph/Node level:
C1CCOCC1

Scaffold Graph level:
C1CCCCC1

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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: 2.023

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Chemical structure download