input word = C00051730

Metabolite InformationStructural formula
Name Goyasaponin I
Formula C63H102O31
Mw 1354.64050655
CAS RN 333333-20-3
C_ID C00051730
InChIKey UHIPEKGXGUNIMJ-WBMLKKMGNA-N
InChICode InChI=1S/C65H102O31/c1-24-34(69)38(73)44(79)54(86-24)92-48-35(70)25(2)87-58(51(48)95-55-46(81)42(77)47(26(3)88-55)91-53-43(78)36(71)29(68)22-85-53)96-59(84)65-18-16-60(4,5)20-28(65)27-10-11-32-61(6)14-13-33(62(7,23-67)31(61)12-15-64(32,9)63(27,8)17-19-65)90-57-50(41(76)40(75)49(93-57)52(82)83)94-56-45(80)39(74)37(72)30(21-66)89-56/h10,23-26,28-51,53-58,66,68-81H,11-22H2,1-9H3,(H,82,83)/t24-,25+,26-,28-,29+,30+,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+,58-,61-,62-,63+,64+,65-/m0/s1
SMILES C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](C)O[C@@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](OC=O)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@@](C)(C=O)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)[C@@H]2O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeCucurbitaceaeMomordica charantia Ref.
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