Cas no 11055-93-9 (Theasaponin)
Theasaponin structure
Product Name:Theasaponin
CAS No:11055-93-9
MF:C59H92O27
MW:1233.34560203552
CID:221559
PubChem ID:11953922
Update Time:2025-04-19
Theasaponin Chemical and Physical Properties
Names and Identifiers
-
- Theasaponin
- (3beta,16alpha,21beta,22alpha)-22-(acetyloxy)-16,23,28-trihydroxy-21-{[(2Z)-2-methylbut-2-enoyl]oxy}olean-12-en-3-yl beta-D-galactopyranosyl-(1->3)-[beta-D-xylopyranosyl-(1->2)-alpha-L-arabinopyranosyl-(1->2)]-beta-D-glucopyranosiduronic acid
- theasaponine
- CHEBI:9517
- 11055-93-9
- C08986
- Q27108423
-
- Inchi： 1S/C59H92O27/c1-10-24(2)49(76)86-46-47(79-25(3)63)59(23-62)27(17-54(46,4)5)26-11-12-32-55(6)15-14-34(56(7,22-61)31(55)13-16-57(32,8)58(26,9)18-33(59)66)81-53-45(85-52-44(36(68)29(65)21-78-52)84-50-39(71)35(67)28(64)20-77-50)42(41(73)43(83-53)48(74)75)82-51-40(72)38(70)37(69)30(19-60)80-51/h10-11,27-47,50-53,60-62,64-73H,12-23H2,1-9H3,(H,74,75)/b24-10-/t27-,28+,29-,30+,31+,32+,33+,34-,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45+,46-,47-,50-,51-,52-,53+,55-,56-,57+,58+,59-/m0/s1
- InChI Key： BWPGKXYWPBQBPV-MWQJAWBESA-N
- SMILES： O[C@@H]1C[C@]2(C)C(=CC[C@@H]3[C@@]4(C)CC[C@@H]([C@@](C)(CO)[C@@H]4CC[C@]32C)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O2)O)O[C@H]2[C@@H]([C@H]([C@H]([C@@H](CO)O2)O)O)O)O[C@H]2[C@@H]([C@H]([C@H](CO2)O)O)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)[C@@H]2CC(C)(C)[C@H]([C@@H]([C@@]21CO)OC(C)=O)OC(/C(=C\C)/C)=O
Computed Properties
- Exact Mass: 1232.582598
- Monoisotopic Mass: 1232.582598
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 14
- Hydrogen Bond Acceptor Count: 27
- Heavy Atom Count: 86
- Rotatable Bond Count: 17
- Complexity: 2520
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 30
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 1
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 427
- XLogP3: -0.2
Experimental Properties
- Density: 1.49
- Boiling Point: °Cat760mmHg
- Flash Point: °C
- Refractive Index: 1.633
Theasaponin Related Literature
-
Huading Zhang,Lee R. Moore,Maciej Zborowski,P. Stephen Williams,Shlomo Margel,Jeffrey J. Chalmers Analyst, 2005,130, 514-527
-
Hanie Hashtroudi,Ian D. R. Mackinnon J. Mater. Chem. C, 2020,8, 13108-13126
Recommended suppliers
Nanjing Jubai Biopharm
Gold Member
Audited Supplier
CN Supplier
Bulk
Shanghai Hongxiang Biomedical Technology Co., Ltd.
Gold Member
Audited Supplier
CN Supplier
Bulk
TAIXING JOXIN BIO-TEC CO.,LTD.
Gold Member
Audited Supplier
CN Supplier
Bulk
Shenzhen Jianxing Pharmaceutical Technology Co., Ltd.
Gold Member
Audited Supplier
CN Supplier
Reagent
Xiamen PinR Bio-tech Co., Ltd.
Gold Member
Audited Supplier
CN Supplier
Bulk
