input word = C00047852

Metabolite InformationStructural formula
Name Dodoneaside B
(-)-Dodoneaside B
Formula C57H88O22
Mw 1124.5767245
CAS RN 1186496-76-3
C_ID C00047852 ,
InChIKey YAHCESMXDBXUAC-VUQVZUOINA-N
InChICode InChI=1S/C57H88O22/c1-13-24(2)46(69)77-44-43(78-50(70)57(12)25(3)79-57)51(4,5)20-27-26-14-15-31-53(8)18-17-33(52(6,7)30(53)16-19-54(31,9)55(26,10)21-32(60)56(27,44)11)73-49-42(76-48-38(65)36(63)34(61)28(22-58)71-48)40(39(66)41(75-49)45(67)68)74-47-37(64)35(62)29(23-59)72-47/h13-14,25,27-44,47-49,58-66H,15-23H2,1-12H3,(H,67,68)/b24-13-/t25-,27-,28+,29-,30-,31+,32+,33-,34+,35-,36-,37+,38+,39-,40-,41-,42+,43-,44-,47-,48-,49+,53-,54+,55+,56-,57+/m0/s1
SMILES C1[C@@H]2[C@]([C@H]([C@@H](C1(C)C)OC(=O)[C@]1([C@H](C)O1)C)OC(=O)/C(=C\C)/C)([C@@H](C[C@@]1(C2=CC[C@H]2[C@]1(CC[C@@H]1[C@@]2(CC[C@@H](C1(C)C)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)CO)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](O1)CO)O)O)O)C(=O)O)C)C)C)O)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeSapindaceaeDodonaea viscosa Ref.
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