input word = C00052839

Metabolite InformationStructural formula
Name Asprelloside C
Formula C41H66O19S2
Mw 926.36397139
CAS RN 2377393-58-1
C_ID C00052839
InChIKey GTCYPEOPSGOCRI-BETCWAGWSA-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+/m1/s1
SMILES OS(O[C@H]1[C@H](OS(O)(=O)=O)CO[C@@H](O[C@H]2CC[C@@]3(C)[C@](CC[C@]4(C)[C@]3([H])CC=C5[C@@]4(C)CC[C@]6(C(O[C@H]7[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O7)=O)[C@@]5([H])[C@](C)(O)[C@H](C)CC6)([H])C2(C)C)[C@@H]1O)(=O)=O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAquifoliaceaeIlex asprella Ref.
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