input word = C00039706

Metabolite InformationStructural formula
Name Maesasaponin V3
(-)-Maesasaponin V3
Formula C63H100O28
Mw 1304.64011261
CAS RN 259868-89-8
C_ID C00039706 ,
InChIKey KPEZNBZUAACYBV-NJGCCBOTNA-N
InChICode InChI=1S/C63H100O28/c1-11-13-34(67)85-49-48(89-51(79)25(3)12-2)57(4,5)21-31-62-19-15-30-59(8)17-16-33(58(6,7)29(59)14-18-60(30,9)61(62,10)22-32(66)63(31,49)56(81)91-62)84-55-47(82-27-20-26(23-64)35(68)38(71)36(27)69)44(43(76)45(87-55)50(77)78)86-54-46(40(73)37(70)28(24-65)83-54)88-53-42(75)39(72)41(74)52(80)90-53/h12,26-33,35-49,52-56,64-66,68-76,80-81H,11,13-24H2,1-10H3,(H,77,78)/b25-12-/t26-,27-,28-,29+,30-,31+,32-,33+,35+,36+,37+,38+,39-,40+,41-,42-,43+,44+,45+,46+,47-,48+,49+,52-,53-,54+,55-,56+,59+,60-,61+,62+,63-/m1/s1
SMILES [C@@H]1(O)[C@@]23[C@@H](CC([C@H]([C@@H]2OC(=O)CCC)OC(=O)/C(=C\C)/C)(C)C)[C@@]2([C@@](C[C@H]3O)([C@]3([C@H](CC2)[C@@]2([C@@H](CC3)C([C@H](CC2)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O[C@H]2[C@@H]([C@H]([C@H]([C@H](C2)CO)O)O)O)O[C@H]2[C@@H](O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)O)O)O)O)[C@H]([C@H]([C@H](O2)CO)O)O)O)C(=O)O)(C)C)C)C)C)O1
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeMaesaceaeMaesa lanceolata Ref.
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