input word = C00044305

Metabolite InformationStructural formula
Name Scabrioside B
(-)-Scabrioside B
Formula C53H86O22
Mw 1074.56107443
CAS RN 212068-03-6
C_ID C00044305 ,
InChIKey XSVWUDPVLAZJMG-RVLCBMDYNA-N
InChICode InChI=1S/C53H86O22/c1-22-11-16-53(47(66)75-45-40(65)37(62)34(59)27(72-45)21-69-43-38(63)36(61)33(58)26(19-54)71-43)18-17-50(6)24(42(53)52(22,8)67)9-10-29-49(5)14-13-30(48(3,4)28(49)12-15-51(29,50)7)73-46-41(32(57)25(55)20-68-46)74-44-39(64)35(60)31(56)23(2)70-44/h9,22-23,25-46,54-65,67H,10-21H2,1-8H3/t22-,23+,25-,26-,27-,28+,29-,30-,31+,32+,33-,34-,35-,36-,37+,38-,39-,40-,41-,42-,43-,44+,45+,46+,49+,50-,51-,52-,53+/m1/s1
SMILES [C@@H]1(O[C@H]([C@@H]([C@@H]([C@@H]1O)O)O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)[C@]12CC[C@H]([C@]([C@H]1C1=CC[C@H]3[C@]([C@@]1(CC2)C)(CC[C@@H]1[C@@]3(CC[C@H](C1(C)C)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)O)O)C)C)(O)C)C)O)O)O)CO
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeDipsacaceae/Diervillaceae/Linnaeaceae/ValerianaceaeScabiosa rotata Ref.
zoom in