beta-D-Glucopyranosiduronic acid, 4-formyl-2-methylphenyl

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Basic information

CAS: 96107-45-8
Standard SMILES: COc1cc(C=O)ccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: FHLOUKKMIKQAHL-BYNIDDHOSA-N
Molecular formula: C14H16O9
Average molar mass: 328.27 g/mol
Monoisotopic mass: 328.07943208

Names & identifiers

Preferred name: beta-D-Glucopyranosiduronic acid, 4-formyl-2-methylphenyl
IUPAC: (2S,3S,4S,5R,6S)-6-(4-formyl-2-methoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Names & synonyms

96107-45-8Vanillin glucuronidebeta-D-Glucopyranosiduronic acid, 4-formyl-2-methylphenylSCHEMBL16322406DTXSID009146584-Formyl-2-methoxyphenyl hexopyranosiduronic acid4-Formyl-2-methoxyphenyl beta-D-glucopyranosiduronic acid

Database identifiers

CAS: 96107-45-8
PubChem CID: 178806
DTXSID: DTXSID00914658

Properties

Computed structural properties

XLogP: -0.6
Topological polar surface area: 143 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 9
Rotatable bonds: 5
Heavy atoms: 23
Formal charge: 0
Complexity: 428

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Compound notes

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