input word = C00057903

Metabolite InformationStructural formula
Name Soyasaponin betaa
Formula C53H82O20
Mw 1038.53994506
CAS RN 149636-85-1
C_ID C00057903
InChIKey NSIJPFLTAFCSMN-JEWZJXBTSA-N
InChICode InChI=1S/C53H82O20/c1-23-19-52(9)26(27-20-48(4,5)16-17-53(23,27)73-33-18-28(55)34(57)24(2)67-33)10-11-31-49(6)14-13-32(50(7,22-54)30(49)12-15-51(31,52)8)69-47-43(39(62)38(61)41(70-47)44(64)65)72-46-42(36(59)29(56)21-66-46)71-45-40(63)37(60)35(58)25(3)68-45/h10,23,25,27,29-33,35-43,45-47,54,56-63H,11-22H2,1-9H3,(H,64,65)/t23-,25-,27-,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)CC(O[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@H]6O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]6O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]2(C)C[C@@H]3C)O1
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeFabaceaeGlycine max Ref.
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