input word = C00040243

Metabolite InformationStructural formula
Name Scaberoside Hb1
Formula C58H92O26
Mw 1204.58768311
CAS RN 150172-24-0
C_ID C00040243 ,
InChIKey SCNIRBVRSMNEQE-UHFFFAOYNA-N
InChICode InChI=1S/C58H92O26/c1-22-32(62)34(64)39(69)48(77-22)81-43-27(60)21-76-51(45(43)83-49-41(71)37(67)42(23(2)78-49)80-47-38(68)33(63)26(59)20-75-47)84-52(74)58-17-16-53(3,4)18-25(58)24-10-11-29-55(7)14-13-31(79-50-40(70)35(65)36(66)44(82-50)46(72)73)54(5,6)28(55)12-15-56(29,8)57(24,9)19-30(58)61/h10,22-23,25-45,47-51,59-71H,11-21H2,1-9H3,(H,72,73)/t22-,23+,25-,26+,27-,28+,29+,30+,31+,32-,33+,34-,35-,36+,37-,38+,39+,40+,41-,42+,43-,44-,45-,47-,48-,49-,50+,51+,55+,56+,57+,58+/m0/s1
SMILES C1[C@@H]2[C@](CCC1(C)C)([C@@H](C[C@@]1(C2=CC[C@H]2[C@]1(CC[C@H]1[C@]2(CC[C@H](C1(C)C)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)C(=O)O)O)O)O)C)C)C)O)C(=O)O[C@H]1OC[C@@H]([C@@H]([C@@H]1O[C@@H]1O[C@@H]([C@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@H]([C@H]1O)O)O)C)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)C)O)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAsteraceaeAster scaber Ref.
zoom in