input word = C00052837

Metabolite InformationStructural formula
Name Asprelloside A
Formula C41H66O16S
Mw 846.40715679
CAS RN 2377393-56-9
C_ID C00052837
InChIKey MOWSPDYIKWUHIU-VGMZBUBDSA-N
InChICode InChI=1S/C41H66O16S/c1-20-10-15-41(35(48)56-34-29(46)28(45)27(44)23(18-42)54-34)17-16-38(5)21(32(41)40(20,7)49)8-9-25-37(4)13-12-26(36(2,3)24(37)11-14-39(25,38)6)55-33-30(47)31(22(43)19-53-33)57-58(50,51)52/h8,20,22-34,42-47,49H,9-19H2,1-7H3,(H,50,51,52)/t20-,22+,23+,24-,25+,26-,27+,28-,29+,30+,31-,32+,33-,34-,37-,38+,39+,40+,41-/m0/s1
SMILES O[C@H]1[C@H](OS(O)(=O)=O)[C@@H](O)[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)OC1
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAquifoliaceaeIlex asprella Ref.
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