input word = C00052838

Metabolite InformationStructural formula
Name Asprelloside B
Formula C41H66O19S2
Mw 926.36397139
CAS RN 2377393-57-0
C_ID C00052838
InChIKey GTCYPEOPSGOCRI-VGMZBUBDSA-N
InChICode InChI=1S/C41H66O19S2/c1-20-10-15-41(35(47)58-34-29(45)28(44)27(43)22(18-42)56-34)17-16-38(5)21(32(41)40(20,7)48)8-9-25-37(4)13-12-26(36(2,3)24(37)11-14-39(25,38)6)57-33-30(46)31(60-62(52,53)54)23(19-55-33)59-61(49,50)51/h8,20,22-34,42-46,48H,9-19H2,1-7H3,(H,49,50,51)(H,52,53,54)/t20-,22+,23+,24-,25+,26-,27+,28-,29+,30+,31-,32+,33-,34-,37-,38+,39+,40+,41-/m0/s1
SMILES C[C@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAquifoliaceaeIlex asprella Ref.
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