input word = C00040071

Metabolite InformationStructural formula
Name Primulanin
Formula C46H74O17
Mw 898.49260094
CAS RN 113558-16-0
C_ID C00040071 ,
InChIKey JFAKXPCWZPQXLP-UHFFFAOYNA-N
InChICode InChI=1S/C46H74O17/c1-40(2)25-7-11-43(5)26(8-12-46-27-15-41(3,20-48)13-14-45(27,21-59-46)28(50)16-44(43,46)6)42(25,4)10-9-29(40)62-37-35(56)32(53)24(19-58-37)61-39-36(33(54)31(52)23(17-47)60-39)63-38-34(55)30(51)22(49)18-57-38/h20,22-39,47,49-56H,7-19,21H2,1-6H3/t22-,23-,24-,25+,26+,27+,28+,29+,30+,31-,32+,33+,34+,35+,36-,37-,38+,39-,41-,42-,43-,44+,45-,46+/m1/s1
SMILES C1[C@H]2[C@]3(CC[C@]1(C=O)C)[C@H](C[C@@]1([C@@]2(CC[C@@H]2[C@]1(CC[C@@H]1[C@]2(CC[C@@H](C1(C)C)O[C@H]1OC[C@H]([C@@H]([C@@H]1O)O)O[C@H]1O[C@@H]([C@H]([C@@H]([C@H]1O[C@H]1[C@H]([C@H]([C@@H](CO1)O)O)O)O)O)CO)C)C)OC3)C)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeMyrsinaceaeArdisia japonica Ref.
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