input word = C00003537

Metabolite InformationStructural formula
Name Oleanoglycotoxin-A
Formula C48H78O18
Mw 942.51881569
CAS RN 50657-29-9
C_ID C00003537 ,
InChIKey TYICKMXQSIBGGU-HUZXJKOINA-N
InChICode InChI=1S/C48H78O18/c1-43(2)14-16-48(42(59)60)17-15-46(6)22(23(48)18-43)8-9-28-45(5)12-11-29(44(3,4)27(45)10-13-47(28,46)7)64-41-36(58)38(66-40-35(57)33(55)31(53)25(20-50)62-40)37(26(21-51)63-41)65-39-34(56)32(54)30(52)24(19-49)61-39/h8,23-41,49-58H,9-21H2,1-7H3,(H,59,60)/t23-,24-,25+,26+,27-,28+,29-,30+,31+,32-,33-,34+,35+,36-,37+,38+,39-,40-,41+,45-,46+,47+,48-/m0/s1
SMILES C1[C@@H](C([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2(C(=CC1)[C@H]1[C@@](CC2)(CCC(C1)(C)C)C(=O)O)C)C)C)(C)C)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)CO)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaePhytolaccaceaePhytolacca dodecandra Ref.
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OrganismPhytolacca dodecandra
ReferenceHarborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter53