PhytoHub: Showing entry for Soyasapogenol B

Soyasapogenol B

Identification

PhytoHub ID

PHUB000185

Name

Soyasapogenol B

Systematic Name

Not Available

Synonyms

Not Available

CAS Number

Not Available

Average Mass

1269.388

Monoisotopic Mass

1268.603727071

Chemical Formula

C₅₉H₉₆O₂₉

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,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-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]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid

InChI Key

XFXHYKZIZSNVSQ-TZRAUYBZSA-N

InChI Identifier

InChI=1S/C59H96O29/c1-54(2)16-23-22-8-9-29-56(4)12-11-30(83-53-45(38(72)37(71)43(85-53)48(77)78)87-52-44(36(70)33(67)27(19-62)82-52)86-51-40(74)35(69)32(66)26(18-61)81-51)57(5,21-63)28(56)10-13-59(29,7)58(22,6)15-14-55(23,3)47(46(54)76)88-49-41(75)42(24(64)20-79-49)84-50-39(73)34(68)31(65)25(17-60)80-50/h8,23-47,49-53,60-76H,9-21H2,1-7H3,(H,77,78)/t23-,24-,25+,26+,27+,28+,29+,30-,31+,32+,33-,34-,35-,36-,37-,38-,39+,40+,41+,42-,43-,44+,45+,46-,47+,49-,50-,51-,52-,53+,55+,56-,57+,58+,59+/m0/s1

SMILES

[H][C@@]1(O[C@@H]2[C@H](O)C(C)(C)C[C@@]3([H])C4=CC[C@]5([H])[C@@]6(C)CC[C@H](O[C@]7([H])O[C@@H]([C@@H](O)[C@H](O)[C@H]7O[C@]7([H])O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O[C@]7([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(O)=O)[C@](C)(CO)[C@]6([H])CC[C@@]5(C)[C@]4(C)CC[C@@]23C)OC[C@H](O)[C@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O

Structure