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Chemical structure of Vanicoside B

GC76440

Vanicoside B

Also known as [(2R,3R,4S,5R)-3-hydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyoxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

Vanicoside B is a phenylpropanoyl sucrose derivative, can be isolated from the herb Persicaria dissitiflora

ChemicalCAS155179-21-8MW956.89FormulaC49H48O20
CAS number
155179-21-8
Molecular weight
956.89
Formula
C49H48O20
Solubility
DMSO： 100 mg/mL (104·51 mM; Need ultrasonic)
InChIKey
ALSDWGAQQGXOHC-LMXPHSKJSA-N
Catalogue number
GC76440
Brand
GLPBIO
Computed properties PubChem CID 6449877 · XLogP 3.7 · TPSA 304 Ų · H-bond donors 8
XLogP
3.7
TPSA
304 Ų
H-bond donors
8
H-bond acceptors
20
Rotatable bonds
22
Heavy atoms
69

SMILES COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@@]3([C@H]([C@@H]([C@H](O3)COC(=O)/C=C/C4=CC=C(C=C4)O)O)OC(=O)/C=C/C5=CC=C(C=C5)O)COC(=O)/C=C/C6=CC=C(C=C6)O)O)O)O)O

Computed descriptors from PubChem (CID 6449877), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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