input word = C00057914

Metabolite InformationStructural formula
Name Soyasaponin Ax
Formula C63H98O30
Mw 1334.6142918
CAS RN 152505-06-1
C_ID C00057914
InChIKey ZFCFKHISZDAWCQ-GWHBNKMTSA-N
InChICode InChI=1S/C63H98O29/c1-26(66)18-29-22-81-56(51(85-28(3)68)46(29)84-27(2)67)88-47-33(70)24-82-53(45(47)78)92-63-17-16-61(8)30(31(63)19-58(4,5)37(71)20-63)10-11-36-59(6)14-13-38(60(7,25-65)35(59)12-15-62(36,61)9)87-57-50(43(76)42(75)48(89-57)52(79)80)91-55-49(39(72)32(69)23-83-55)90-54-44(77)41(74)40(73)34(21-64)86-54/h10,29,31-51,53-57,64-65,69-78H,11-25H2,1-9H3,(H,79,80)/t29-,31+,32+,33+,34-,35-,36-,37+,38+,39+,40-,41+,42+,43+,44-,45-,46+,47+,48+,49-,50-,51-,53?,54+,55+,56+,57-,59+,60-,61-,62-,63-/m1/s1
SMILES CC(=O)C[C@@H]1CO[C@@H](O[C@H]2[C@@H](O)COC(O[C@@]34CC[C@]5(C)C(=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@](C)(CO)[C@@H]7CC[C@]65C)[C@@H]3CC(C)(C)[C@@H](O)C4)[C@@H]2O)[C@H](OC(C)=O)[C@H]1OC(C)=O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeFabaceaeGlycine max Ref.
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