Soyasaponin Bb

CAS	51330-27-9
Structure
Synonyms	soyasaponin 1; (S)-Methionin-(S)-sulfoxid; DL-METHIONINE SULPHOXIDE; METHIONINESULPHOXIDE; METHIONINE SULFOXIDE,DL; H-DL-MET(O)-OH; 3-Rha-Gal-GlcA-soyasapogenol B; DL-METHIONINE-DL-SULFOXIDE; methionine (S)-sulfoxide; SOYASAPONIN I; soyasaponin Bb;
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,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
Molecular Weight	943.12
Molecular Formula	C48H78O18
Canonical SMILES	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(C[C@H]8O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O
InChI	InChI=1S/C48H78O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-38,40-42,49-58H,10-20H2,1-8H3,(H,59,60)/t21-,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
InChI Key	PTDAHAWQAGSZDD-IOVCITQVSA-N
Boiling Point	1024.2±65.0 °C
Melting Point	220-222 °C
Flash Point	291.2ºC
Purity	98%
Density	1.41 g/ml
pKa	2.76±0.70
Appearance	Powder