input word = C00057854

Metabolite InformationStructural formula
Name Soyasaponin Ad
Formula C66H102O32
Mw 1406.63542117
CAS RN 133898-74-5
C_ID C00057854
InChIKey PWIQLZBRGACWBM-FPWWFKOGSA-N
InChICode InChI=1S/C66H102O31/c1-26-39(74)41(76)44(79)57(87-26)95-49-40(75)33(72)22-86-58(49)96-50-43(78)42(77)48(55(82)83)94-59(50)92-38-16-17-63(9)36(64(38,10)25-67)15-18-66(12)37(63)14-13-31-32-21-61(6,7)53(81)54(62(32,8)19-20-65(31,66)11)97-56-45(80)46(34(73)23-85-56)93-60-52(90-30(5)71)51(89-29(4)70)47(88-28(3)69)35(91-60)24-84-27(2)68/h13,26,32-54,56-60,67,72-81H,14-25H2,1-12H3,(H,82,83)/t26-,32-,33-,34+,35+,36+,37+,38-,39-,40-,41+,42-,43-,44+,45+,46-,47+,48-,49-,50+,51-,52+,53-,54+,56-,57-,58+,59+,60-,62+,63-,64+,65+,66+/m0/s1
SMILES C[C@@]12CC[C@@]3(C)[C@H](O[C@H]4[C@@H]([C@@H](O[C@H]5[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O5)[C@@H](CO4)O)O)[C@H](O)C(C)(C[C@]3(C1=CC[C@@]6([C@]7(CC[C@@H]([C@@](C)([C@@]7(CC[C@@]26C)[H])CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(O)=O)O)O)O[C@@H]9[C@H]([C@H]([C@H](CO9)O)O)O[C@@H]%10O[C@@H](C)[C@H](O)[C@@H](O)[C@H]%10O)C)[H])[H])C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeFabaceaeGlycine max Ref.
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