input word = C00052842

Metabolite InformationStructural formula
Name Asprelloside F
Formula C42H64O17S
Mw 872.38642135
CAS RN 2377393-63-8
C_ID C00052842
InChIKey NRNJICFWQGVYMN-NEIUEIHFSA-N
InChICode InChI=1S/C42H64O17S/c1-19-10-15-42(37(51)58-35-29(46)28(45)27(44)22(18-43)55-35)17-16-40(6)21(26(42)20(19)2)8-9-24-39(5)13-12-25(38(3,4)23(39)11-14-41(24,40)7)56-36-31(48)32(59-60(52,53)54)30(47)33(57-36)34(49)50/h8,19,22-25,27-33,35-36,43-48H,9-18H2,1-7H3,(H,49,50)(H,52,53,54)/t19-,22+,23-,24+,25-,27+,28-,29+,30-,31+,32-,33-,35-,36+,39-,40+,41+,42-/m0/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@H](C)C(C)=C4C3=CC[C@]1([H])[C@]6(C)[C@@](C(C)(C)[C@@H](O[C@@H]7O[C@H](C(O)=O)[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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