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Chemical structure of Ligustrosidic acid

GC39039

Ligustrosidic acid

Also known as (2E)-2-[4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-ylidene]acetic acid

Ligustrosidic acid is a natural compound isolated from ligustrum japonicum and ligustrum lucidum

ChemicalCAS96382-89-7MW554.5FormulaC25H30O14
CAS number
96382-89-7
Molecular weight
554.5
Formula
C25H30O14
Solubility
DMSO ： ≥ 100 mg/mL (180·34 mM)
InChIKey
DJAAGTPILCOZIR-MSISIIAVSA-N
Catalogue number
GC39039
Brand
GLPBIO
Computed properties PubChem CID 146014676 · XLogP -1.1 · TPSA 219 Ų · H-bond donors 6
XLogP
-1.1
TPSA
219 Ų
H-bond donors
6
H-bond acceptors
14
Rotatable bonds
12
Heavy atoms
39

SMILES COC(=O)C1=COC(/C(=C/C(=O)O)/C1CC(=O)OCCC2=CC=C(C=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

Computed descriptors from PubChem (CID 146014676), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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