input word = C00040239

Metabolite InformationStructural formula
Name Scaberoside B2
Formula C41H64O13
Mw 764.43469213
CAS RN 138822-84-1
C_ID C00040239 ,
InChIKey FQQHBSIHBIECLU-UHFFFAOYNA-N
InChICode InChI=1S/C41H64O13/c1-36(2)14-16-41(35(50)54-33-29(46)26(43)22(42)19-51-33)17-15-39(6)20(21(41)18-36)8-9-24-38(5)12-11-25(37(3,4)23(38)10-13-40(24,39)7)52-34-30(47)27(44)28(45)31(53-34)32(48)49/h8,21-31,33-34,42-47H,9-19H2,1-7H3,(H,48,49)/t21-,22+,23-,24+,25+,26+,27-,28-,29+,30+,31-,33+,34-,38+,39-,40-,41-/m1/s1
SMILES C1[C@H]2[C@@](CCC1(C)C)(CC[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)C(=O)O[C@@H]1OC[C@@H]([C@@H]([C@@H]1O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAsteraceaeAster scaber Ref.
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OrganismAster scaber
ReferenceTan,Phytochem.,52,(1999),153