input word = C00034829

Metabolite InformationStructural formula
Name Craigoside A
Formula C61H86O34
Mw 1362.5000499
CAS RN 879561-99-6
C_ID C00034829 ,
InChIKey UJBGOJBICNWSIL-FEKCEXACNA-N
InChICode InChI=1S/C61H86O34/c1-8-26-29(33(53(78)81-5)21-86-56(26)93-59-50(75)47(72)44(69)37(16-63)90-59)12-40(66)84-19-25(15-62)43-32(20-85-41(67)13-30-27(9-2)57(87-22-34(30)54(79)82-6)94-60-51(76)48(73)45(70)38(17-64)91-60)24(4)11-36(43)89-42(68)14-31-28(10-3)58(88-23-35(31)55(80)83-7)95-61-52(77)49(74)46(71)39(18-65)92-61/h8-10,21-25,29-32,36-39,43-52,56-65,69-77H,11-20H2,1-7H3/b26-8+,27-9+,28-10+/t24-,25-,29-,30+,31-,32+,36-,37+,38+,39+,43-,44+,45+,46+,47-,48-,49-,50+,51+,52+,56-,57-,58-,59-,60-,61-/m0/s1
SMILES [C@@H]1(C[C@@H]([C@H]([C@@H]1COC(=O)C[C@H]1C(=CO[C@H](/C/1=C/C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C(=O)OC)[C@@H](CO)COC(=O)C[C@H]1/C(=C\C)/[C@@H](OC=C1C(=O)OC)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)OC(=O)C[C@H]1/C(=C\C)/[C@@H](OC=C1C(=O)OC)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeOleaceaeJasminum abyssinicum Ref.
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OrganismJasminum abyssinicum
ReferenceGallo,Phytochem.,67,(2006),504