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Chemical structure of Jujuboside D

GC63030

Jujuboside D

Also known as (2R,3R,4S,5R,6R)-2-[(2S,3R,4S,5S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-[[(2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Jujuboside D (Jujuboside A1) is a dammarane-type saponin that can be isolated from the seeds of Ziziphus jujube

ChemicalCAS194851-84-8MW1207.35FormulaC58H94O26
CAS number
194851-84-8
Molecular weight
1207.35
Formula
C58H94O26
InChIKey
KVKRFLVYJLIZFD-NULGCWPKSA-N
Catalogue number
GC63030
Brand
GLPBIO
Computed properties PubChem CID 177396 · XLogP -1.6 · TPSA 394 Ų · H-bond donors 14
XLogP
-1.6
TPSA
394 Ų
H-bond donors
14
H-bond acceptors
26
Rotatable bonds
13
Heavy atoms
84

SMILES C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@@H]6[C@H]7[C@@](C[C@@H](O[C@@]78CC6([C@@]5(CC[C@H]4C3(C)C)C)CO8)C=C(C)C)(C)O)C)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O

Computed descriptors from PubChem (CID 177396), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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