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Chemical structure of Phytolaccagenic acid

GC76437

Phytolaccagenic acid

Also known as 10-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Phytolaccagenic acid is the main composition of quinoa saponin

ChemicalCAS54928-05-1MW516.71FormulaC31H48O6
CAS number
54928-05-1
Molecular weight
516.71
Formula
C31H48O6
InChIKey
YAGYBNOEVSEGSL-UHFFFAOYSA-N
Catalogue number
GC76437
Brand
GLPBIO
Computed properties PubChem CID 13878339 · XLogP 5.5 · TPSA 104 Ų · H-bond donors 3
XLogP
5.5
TPSA
104 Ų
H-bond donors
3
H-bond acceptors
6
Rotatable bonds
4
Heavy atoms
37

SMILES CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C2C1)C)C(=O)O)C(=O)OC

Computed descriptors from PubChem (CID 13878339), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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