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Soyasaponin Ba

CAT: 0127-BUP20099-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP20099-01Size:1 mg
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CAS Number
114590-20-4
Purity
=98%
Smiles
C(O)[C@@H]1C=2C(O[C@]1(C3=CC(OC)=C(OC)C=C3)[H])=C(OC)C=C(/C=C/CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C2

Chemical Information

Soyasaponin Ba

WFRQIKSNAYYUJZ-BKQVBUAGSA-N has been reported in Glycine max, Lotus pedunculatus, and other organisms with data available.

CAS Number114590-20-4
PubChem CID91973815
IUPAC Name(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-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]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
Molecular FormulaC48H78O19
Molecular Weight959.1
XLogP1.9
Topological Polar Surface Area315
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count19
Rotatable Bond Count10
Heavy Atom Count67
Formal Charge0
Complexity1840
SMILES
C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(C[C@H]5O)(C)C)C)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O
InChI
InChI=1S/C48H78O19/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/h8,22-38,40-42,49-59H,9-20H2,1-7H3,(H,60,61)/t22-,23+,24+,25+,26+,27+,28-,29+,30-,31-,32-,33-,34-,35+,36-,37+,38+,40-,41-,42+,44+,45-,46+,47+,48+/m0/s1
InChIKey
WFRQIKSNAYYUJZ-BKQVBUAGSA-N
Chemical Structure
2D Structure
2D structure of Soyasaponin Ba
CAS: 114590-20-4
CID: 91973815
Formula: C48H78O19
MW: 959.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight959.1
XLogP31.9
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count19
Rotatable Bond Count10
Exact Mass958.51373025
Monoisotopic Mass958.51373025
Topological Polar Surface Area315 Ų
Heavy Atom Count67
Formal Charge0
Complexity1840
Isotope Atom Count0
Defined Atom Stereocenter Count25
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
301005Soyasaponin Bb (Soyasaponin I)
TBZ2930Soyasaponin Be
N2168-20Soyasaponin BB
N2143-20Soyasaponin Ba
FS65454Soyasaponin I
SEA23032-01Soyasaponin af
TBZ2948Soyasaponin Bd
TBZ0879Soyasaponin A6
TBW01654Soyasaponin III
TN2231Soyasaponin II

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