input word = C00049188

Metabolite InformationStructural formula
Name Jenisseensoside D
Formula C64H92O26
Mw 1276.58768311
CAS RN 194040-60-3
C_ID C00049188 ,
InChIKey OZOKLZWUTXESGO-XLOAUJAWNA-N
InChICode InChI=1S/C64H92O26/c1-28-40(69)42(71)46(75)54(82-28)89-52-48(77)49(86-39(68)17-12-30-10-13-31(81-9)14-11-30)29(2)83-56(52)90-58(80)64-23-22-59(3,4)24-33(64)32-15-16-36-60(5)20-19-38(61(6,27-66)35(60)18-21-62(36,7)63(32,8)25-37(64)67)85-57-51(45(74)44(73)50(87-57)53(78)79)88-55-47(76)43(72)41(70)34(26-65)84-55/h10-15,17,27-29,33-38,40-52,54-57,65,67,69-77H,16,18-26H2,1-9H3,(H,78,79)/b17-12-/t28-,29+,33-,34+,35+,36+,37+,38-,40-,41+,42+,43-,44-,45-,46+,47+,48-,49-,50-,51+,52+,54-,55-,56-,57+,60-,61-,62+,63+,64+/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]([C@@]1(C)C=O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)C(=O)O)C)C)C)O)C(=O)O[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)OC(=O)/C=C\c1ccc(cc1)OC)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeCaryophyllaceaeSilene fortunei Ref.
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OrganismSilene fortunei
ReferenceLacaille-Dubois,J.Nat.Prod.,62,(1999),133