input word = C00030386

Metabolite InformationStructural formula
Name Giganteoside N
Formula C54H86O24
Mw 1118.55090368
CAS RN 929907-58-4
C_ID C00030386 ,
InChIKey VQFFIEQMGMAOHO-BLKMXYEKNA-N
InChICode InChI=1S/C54H86O24/c1-22-30(57)33(60)39(66)45(72-22)77-42-37(64)36(63)41(43(68)69)76-47(42)75-29-11-12-50(4)27(51(29,5)21-56)10-13-53(7)28(50)9-8-23-24-18-49(2,3)14-16-54(24,17-15-52(23,53)6)48(70)78-46-40(67)35(62)32(59)26(74-46)20-71-44-38(65)34(61)31(58)25(19-55)73-44/h8,22,24-42,44-47,55-67H,9-21H2,1-7H3,(H,68,69)/t22-,24-,25+,26+,27+,28+,29-,30-,31+,32+,33+,34-,35-,36-,37-,38+,39+,40+,41-,42+,44+,45-,46?,47+,50-,51+,52+,53+,54-/m0/s1
SMILES [C@@H]12[C@](CC[C@@]3(C1=CC[C@H]1[C@]3(CC[C@@H]3[C@@]1(CC[C@@H]([C@]3(C)CO)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)O)C(=O)O)C)C)C)(C(=O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)CCC(C2)(C)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeDipsacaceaeCephalaria gigantea Ref.
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