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Chemical structure of Theasaponin E1

GC74251

Theasaponin E1

Also known as (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-acetyloxy-4-formyl-8-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

Theasaponin E1 is a tea saponin isolated from tea seeds

ChemicalCAS220114-28-3MW1231.33FormulaC59H90O27
CAS number
220114-28-3
Molecular weight
1231.33
Formula
C59H90O27
InChIKey
WWVKOCDDDWJQLC-MWQJAWBESA-N
Catalogue number
GC74251
Brand
GLPBIO
Computed properties PubChem CID 9920037 · XLogP -0.4 · TPSA 424 Ų · H-bond donors 13
XLogP
-0.4
TPSA
424 Ų
H-bond donors
13
H-bond acceptors
27
Rotatable bonds
17
Heavy atoms
86

SMILES C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)C=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)CO)OC(=O)C

Computed descriptors from PubChem (CID 9920037), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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