input word = C00060529

Metabolite InformationStructural formula
Name Betavulgaroside IX
Formula C52H82O23
Mw 1074.52468893
CAS RN 184288-94-6
C_ID C00060529
InChIKey FJOZXPYLBATDPA-MJMNSNMVSA-N
InChICode InChI=1S/C52H82O23/c1-47(2)14-16-52(46(67)75-44-37(63)35(61)33(59)26(19-53)70-44)17-15-50(6)23(24(52)18-47)8-9-29-49(5)12-11-30(48(3,4)28(49)10-13-51(29,50)7)72-45-40(74-42-36(62)32(58)25(55)21-68-42)39(34(60)27(20-54)71-45)73-43(38(64)41(65)66)69-22-31(56)57/h8,24-30,32-40,42-45,53-55,58-64H,9-22H2,1-7H3,(H,56,57)(H,65,66)/t24-,25+,26+,27+,28-,29+,30-,32-,33+,34+,35-,36+,37+,38+,39-,40+,42-,43-,44-,45-,49-,50+,51+,52-/m0/s1
SMILES CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(OC(OCC(=O)O)C(O)C(=O)O)C6OC6OCC(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeCaryophyllalesBeta vulgaris Ref.
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