input word = C00057941

Metabolite InformationStructural formula
Name Soyasaponin alpha a
Soyasaponin alphaa
Formula C53H82O21
Mw 1054.53485968
CAS RN 157263-01-9
C_ID C00057941
InChIKey AKVKZWDTBCHBPM-QEWDHKCYSA-N
InChICode InChI=1S/C53H82O21/c1-23-34(58)26(56)17-33(68-23)70-32-19-48(2,3)18-25-24-9-10-30-50(5)13-12-31(51(6,22-55)29(50)11-14-53(30,8)52(24,7)16-15-49(25,32)4)71-47-43(39(63)38(62)41(72-47)44(65)66)74-46-42(35(59)27(57)21-67-46)73-45-40(64)37(61)36(60)28(20-54)69-45/h9,25,27-33,35-43,45-47,54-55,57-64H,10-22H2,1-8H3,(H,65,66)/t25-,27-,28+,29+,30+,31-,32+,33-,35-,36+,37-,38-,39-,40+,41-,42+,43-,45-,46-,47-,49+,50-,51+,52+,53+/m0/s1
SMILES CC1=C(O)C(=O)C[C@H](O[C@@H]2CC(C)(C)C[C@H]3C4=CC[C@@H]5[C@@]6(C)CC[C@H](O[C@H]7O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]7O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@](C)(CO)[C@@H]6CC[C@@]5(C)[C@]4(C)CC[C@@]23C)O1
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeFabaceaeGlycine max Ref.
PlantaeFabaceaePhaseolus coccineus Ref.
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