Products 68985-14-8

CAS 68985-14-8 is the registry number for 1-O-Vanilloylglucose. Offered by: MedChemExpress. Available pack sizes: Get quote.

1-O-Vanilloylglucose
MedChemExpress
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  • Variants: 1
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Structural formula: {0} (CAS {1})

1-O-vanilloyl-beta-D-glucose is an O-acyl carbohydrate that is beta-D-glucose bearing a vanilloyl substituent at position 1. It is functionally related to a 1-(3,4-dihydroxybenzoyl)-beta-D-glucopyranose and a vanillic acid.

Source: ChEBI

Identity
Molecular formulaC14H18O9
Molecular weight330.29 g/mol
IUPAC name[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-hydroxy-3-methoxybenzoate
InChIKeyYROOZUQRTLHXIO-DIACKHNESA-N
SMILESCOC1=C(C=CC(=C1)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O

Computed by PubChem (NCBI)

Synonyms: 1-O-vanilloyl-beta-D-glucose, 1-O-(4-hydroxy-3-methoxybenzoyl)-beta-D-glucopyranose, Vanilloyl glucose, vanillic acid-1-beta-D-glucopyranosyl ester, 1-O-(4-hydroxy-3-methoxybenzoyl)-beta-D-glucose, beta-D-Glucopyranose, 1-(4-hydroxy-3-methoxybenzoate)
Isomers (same molecular formula)
[(2R,3R,4S)-3,4,5-triacetyloxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate C14H18O9
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-5-(2-hydroxyethyl)phenoxy]oxane-2-carboxylic acid C14H18O9
3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid C14H18O9
2-[5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetic acid C14H18O9
methyl 2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate C14H18O9
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-hydroxy-3-methoxybenzoate C14H18O9
1-[2,3-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone C14H18O9
1-[2,6-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone C14H18O9
1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone C14H18O9
methyl 4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate C14H18O9
3-methoxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid C14H18O9

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