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Soyasaponin Af

CAT: 0013-GTR19219328Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19219328Size:2 mg
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Description
Soyasaponin Af (Acetyl-soyasaponin A2) is a triterpenoid saponin purified from black bean (Phaseolus vulgaris) seed coats. This research-grade compound is utilized in biochemical studies to investigate saponin bioactivity, including potential anti-inflammatory and chemopreventive effects explored in in vitro cellular models.
CAS Number
117230-32-7
Smiles
C[C@]12[C@@]3 (C) C ([C@]4 ([C@@] (C) (CC3) [C@H] (O[C@H]5[C@H] (O) [C@@H] (O[C@H]6[C@H] (OC (C) =O) [C@@H] (OC (C) =O) [C@H] (OC (C) =O) [C@@H] (COC (C) =O) O6) [C@@H] (O) CO5) [C@H] (O) C (C) (C) C4) [H]) =CC[C@@]1 ([C@]7 (C) [C@@] (CC2) ([C@] (CO) (C) [C@@H] (O[C@H]8[C@H] (O[C@@H]9O[C@H] (CO) [C@H] (O) [C@H] (O) [C@H]9O) [C@@H] (O) [C@H] (O) [C@@H] (C (O) =O) O8) CC7) [H]) [H]
Molecular Formula
C61H94O28
Molecular Weight
1275.38
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Soyasaponin Af

Soyasaponin Af has been reported in Glycine max with data available.

CAS Number117230-32-7
PubChem CID101603692
IUPAC Name(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9S,10R,12aS,14aR,14bR)-9-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
Molecular FormulaC61H94O28
Molecular Weight1275.4
XLogP0.9
Topological Polar Surface Area419
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count28
Rotatable Bond Count20
Heavy Atom Count89
Formal Charge0
Complexity2620
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H](CO[C@H]([C@@H]2O)O[C@@H]3[C@@H](C(C[C@@H]4[C@]3(CC[C@@]5(C4=CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(CC[C@@H]([C@]7(C)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)C)C)C)C)(C)C)O)O)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C61H94O28/c1-25(64)78-23-33-44(80-26(2)65)47(81-27(3)66)48(82-28(4)67)55(84-33)86-43-31(68)22-79-52(42(43)74)89-50-49(75)56(5,6)20-30-29-12-13-35-58(8)16-15-36(59(9,24-63)34(58)14-17-61(35,11)60(29,10)19-18-57(30,50)7)85-54-46(40(72)39(71)45(87-54)51(76)77)88-53-41(73)38(70)37(69)32(21-62)83-53/h12,30-50,52-55,62-63,68-75H,13-24H2,1-11H3,(H,76,77)/t30-,31-,32+,33+,34+,35+,36-,37-,38-,39-,40-,41+,42+,43-,44+,45-,46+,47-,48+,49-,50+,52-,53-,54+,55-,57+,58-,59+,60+,61+/m0/s1
InChIKey
DOSMRIGRPILHCA-DENCXTLESA-N
Chemical Structure
2D Structure
2D structure of Soyasaponin Af
CAS: 117230-32-7
CID: 101603692
Formula: C61H94O28
MW: 1275.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1275.4
XLogP30.9
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count28
Rotatable Bond Count20
Exact Mass1274.59316234
Monoisotopic Mass1274.59316234
Topological Polar Surface Area419 Ų
Heavy Atom Count89
Formal Charge0
Complexity2620
Isotope Atom Count0
Defined Atom Stereocenter Count30
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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