input word = C00057853

Metabolite InformationStructural formula
Name Soyasaponin Ac
Formula C67H104O32
Mw 1420.65107123
CAS RN 133882-74-3
C_ID C00057853
InChIKey ZWQKNJJAVDRYFR-YZEUQXQFSA-N
InChICode InChI=1S/C67H104O32/c1-26-39(75)41(77)45(81)58(88-26)97-50-42(78)40(76)34(22-68)92-59(50)98-51-44(80)43(79)49(56(84)85)96-60(51)94-38-16-17-64(9)36(65(38,10)25-69)15-18-67(12)37(64)14-13-31-32-21-62(6,7)54(83)55(63(32,8)19-20-66(31,67)11)99-57-46(82)47(33(74)23-87-57)95-61-53(91-30(5)73)52(90-29(4)72)48(89-28(3)71)35(93-61)24-86-27(2)70/h13,26,32-55,57-61,68-69,74-83H,14-25H2,1-12H3,(H,84,85)/t26-,32-,33+,34+,35+,36+,37+,38-,39-,40-,41+,42-,43-,44-,45+,46+,47-,48+,49-,50-,51+,52-,53+,54-,55+,57-,58-,59+,60+,61-,63+,64-,65+,66+,67+/m0/s1
SMILES CC(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@H](O)C(C)(C)C[C@H]4C5=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]8O[C@H](CO)[C@H](O)[C@H](O)[C@@H]8O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]5(C)CC[C@@]34C)OC[C@H]2O)[C@H](OC(C)=O)[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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