input word = C00033084

Metabolite InformationStructural formula
Name Jegosaponin C
(-)-Jegosaponin C
Formula C61H96O27
Mw 1260.61389786
CAS RN 290809-69-7
C_ID C00033084 ,
InChIKey UYFQJDSRPREVFX-PFTUTMHGNA-N
InChICode InChI=1S/C61H96O27/c1-12-24(2)51(78)88-49-48(75)56(5,6)19-28-27-13-14-32-58(9)17-16-34(57(7,8)31(58)15-18-59(32,10)60(27,11)20-33(65)61(28,49)23-79-26(4)64)83-55-47(87-53-42(73)39(70)36(67)29(21-62)81-53)44(43(74)45(85-55)50(76)77)84-54-46(40(71)37(68)30(22-63)82-54)86-52-41(72)38(69)35(66)25(3)80-52/h12-13,25,28-49,52-55,62-63,65-75H,14-23H2,1-11H3,(H,76,77)/b24-12+/t25-,28-,29+,30+,31-,32+,33+,34-,35-,36+,37-,38+,39-,40-,41+,42+,43-,44-,45-,46+,47+,48-,49-,52-,53-,54-,55+,58-,59+,60+,61-/m0/s1
SMILES C1([C@H]([C@@H]([C@]2([C@@H](C1)C1=CC[C@H]3[C@]([C@@]1(C[C@H]2O)C)(CC[C@@H]1[C@@]3(CC[C@@H](C1(C)C)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)O[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)O)CO)O)C(=O)O)C)C)COC(=O)C)OC(=O)/C(=C/C)/C)O)(C)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeStyracaceaeStyrax japonica SIEB.et ZUCC. Ref.
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