input word = C00054461

Metabolite InformationStructural formula
Name Congmunoside XV
Formula C54H88O24
Mw 1120.56655374
CAS RN 374807-02-0
C_ID C00054461
InChIKey OTHFLJIHGAFUCO-DWKPVXFCSA-N
InChICode InChI=1S/C54H88O24/c1-49(2)14-15-54(48(69)70)23(16-49)22-8-9-29-51(5)12-11-31(50(3,4)28(51)10-13-52(29,6)53(22,7)17-30(54)59)75-47-43(78-45-39(67)37(65)33(61)25(19-56)72-45)42(35(63)27(21-58)74-47)77-46-40(68)41(34(62)26(20-57)73-46)76-44-38(66)36(64)32(60)24(18-55)71-44/h8,23-47,55-68H,9-21H2,1-7H3,(H,69,70)/t23-,24+,25+,26+,27+,28-,29+,30+,31-,32+,33+,34+,35+,36-,37-,38+,39+,40+,41-,42-,43+,44-,45-,46-,47-,51-,52+,53+,54+/m0/s1
SMILES [H][C@]12[C@]([C@H](O)C[C@]3(C)C2=CC[C@@]4([H])[C@@]3(C)CC[C@]5([H])[C@]4(C)CC[C@H](O[C@]6([H])O[C@H](CO)[C@@H](O)[C@H](O[C@]7([H])O[C@H](CO)[C@@H](O)[C@H](O[C@]8([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H]6O[C@]9([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)C5(C)C)(C(O)=O)CCC(C)(C)C1
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAraliaceaeAralia elata Ref.
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