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Sandosaponin A

CAT: 0013-GTR19202033Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19202033Size:25 mg
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Description
Sandosaponin A is an olean-12-ene-type triterpenoid saponin isolated from Phaseolus vulgaris (kidney bean) seeds. It is utilized in biochemical research for investigating triterpene biosynthesis and has shown bioactivity in studies related to inflammation and metabolic regulation in cellular models.
CAS Number
135272-91-2
Field of Research
Metabolism Research
Smiles
C[C@]12[C@@] ([C@]3 (C) [C@@] (CC1) ([C@] (CO) (C) [C@@H] (O[C@H]4[C@H] (O[C@H]5[C@H] (O[C@@H]6O[C@H] (CO) [C@@H] (O) [C@H] (O) [C@H]6O) [C@@H] (O) [C@@H] (O) [C@@H] (CO) O5) [C@@H] (O) [C@H] (O) [C@@H] (C (O) =O) O4) CC3) [H]) (CC=C7[C@@]2 (C) CC[C@]8 (C) [C@]7 (CC (C) (C) CC8=O) [H]) [H]
Molecular Formula
C48H76O19
Molecular Weight
957.11
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-oxo-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]oxane-2-carboxylic acid

See also: Sandosaponin A (annotation moved to).

CAS Number135272-91-2
PubChem CID178247
IUPAC Name5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-oxo-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]oxane-2-carboxylic acid
Molecular FormulaC48H76O19
Molecular Weight957.1
XLogP1.6
Topological Polar Surface Area312
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count19
Rotatable Bond Count10
Heavy Atom Count67
Formal Charge0
Complexity1880
SMILES
CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(=O)C1)C)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C
InChI
InChI=1S/C48H76O19/c1-43(2)16-22-21-8-9-26-45(4)12-11-28(46(5,20-51)25(45)10-13-48(26,7)47(21,6)15-14-44(22,3)27(52)17-43)64-42-38(34(58)33(57)36(65-42)39(60)61)67-41-37(32(56)30(54)24(19-50)63-41)66-40-35(59)31(55)29(53)23(18-49)62-40/h8,22-26,28-38,40-42,49-51,53-59H,9-20H2,1-7H3,(H,60,61)
InChIKey
JTXVTHCLTOUSSL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-oxo-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]oxane-2-carboxylic acid
CAS: 135272-91-2
CID: 178247
Formula: C48H76O19
MW: 957.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight957.1
XLogP31.6
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count19
Rotatable Bond Count10
Exact Mass956.49808019
Monoisotopic Mass956.49808019
Topological Polar Surface Area312 Ų
Heavy Atom Count67
Formal Charge0
Complexity1880
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count24
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
TBZ0822Sandosaponin A
MBS5784015Sandosaponin B

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