input word = C00052844

Metabolite InformationStructural formula
Name Asprelloside H
Formula C41H66O15S
Mw 830.41224217
CAS RN 2377393-66-1
C_ID C00052844
InChIKey KBRRHOGMPURXPF-STYPIWAOSA-N
InChICode InChI=1S/C41H66O15S/c1-20-10-15-41(36(48)55-35-31(46)30(45)29(44)24(18-42)53-35)17-16-39(6)22(28(41)21(20)2)8-9-26-38(5)13-12-27(37(3,4)25(38)11-14-40(26,39)7)54-34-32(47)33(23(43)19-52-34)56-57(49,50)51/h10,21-35,42-47H,8-9,11-19H2,1-7H3,(H,49,50,51)/t21-,22-,23+,24-,25+,26-,27+,28+,29-,30+,31-,32-,33+,34+,35+,38+,39-,40-,41+/m1/s1
SMILES C[C@]12[C@]3(C)CC[C@@]4(C(O[C@H]5[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)=O)CC=C(C)[C@@H](C)[C@@]4([H])[C@@]3([H])CC[C@]1([H])[C@]6(C)[C@@](C(C)(C)[C@@H](O[C@@H]7OC[C@H](O)[C@H](OS(O)(=O)=O)[C@H]7O)CC6)([H])CC2
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAquifoliaceaeIlex asprella Ref.
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