input word = C00054751

Metabolite InformationStructural formula
Name Acetylsoyasaponin A3
Formula C60H92O27
Mw 1244.58259774
CAS RN 117210-16-9
C_ID C00054751
InChIKey UDWZSXHXZXHZJR-MJJRQYFXSA-N
InChICode InChI=1S/C60H92O27/c1-25(62)76-23-33-43(79-26(2)63)46(80-27(3)64)47(81-28(4)65)54(82-33)84-42-32(67)22-78-52(41(42)72)87-49-48(73)55(5,6)20-30-29-12-13-35-57(8)16-15-36(58(9,24-61)34(57)14-17-60(35,11)59(29,10)19-18-56(30,49)7)83-53-45(39(70)38(69)44(85-53)50(74)75)86-51-40(71)37(68)31(66)21-77-51/h12,30-49,51-54,61,66-73H,13-24H2,1-11H3,(H,74,75)/t30-,31-,32-,33+,34+,35+,36-,37-,38-,39-,40+,41+,42-,43+,44-,45+,46-,47+,48-,49+,51-,52-,53+,54-,56+,57-,58+,59+,60+/m0/s1
SMILES CC1(C)[C@@H](O)[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O3)[C@@H](O)CO2)[C@]4(C)CC[C@@]5(C)[C@]6(C)CC[C@@]7([H])[C@](CO)(C)[C@@H](O[C@H]8[C@H](O[C@@H]9OC[C@H](O)[C@H](O)[C@H]9O)[C@@H](O)[C@H](O)[C@@H](C(O)=O)O8)CC[C@]7(C)[C@@]6([H])CC=C5[C@]4([H])C1
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeFabaceaeGlycine max Ref.
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