input word = C00026768

Metabolite InformationStructural formula
Name Neonaucleoside B
(-)-Neonaucleoside B
Formula C45H54N2O20
Mw 942.32699218
CAS RN 539825-81-5
C_ID C00026768 ,
InChIKey CKFYUMFIMANAFG-NPXLHLKONA-N
InChICode InChI=1S/C45H54N2O20/c1-5-18-20(24(40(58)60-3)16-62-42(18)66-44-37(54)35(52)33(50)28(14-48)64-44)11-12-22-30-21-9-7-8-10-26(21)46-32(30)27(47-31(22)39(56)57)13-23-19(6-2)43(63-17-25(23)41(59)61-4)67-45-38(55)36(53)34(51)29(15-49)65-45/h5-10,16-20,23,28-29,33-38,42-46,48-55H,1-2,11-15H2,3-4H3,(H,56,57)/t18-,19-,20+,23+,28-,29+,33-,34-,35+,36-,37-,38-,42+,43+,44-,45-/m0/s1
SMILES C=C[C@H]1[C@H](O[C@@H]2OC(CO)[C@@H](O)C(O)[C@@H]2O)OC=C(C(=O)OC)[C@H]1CCc1c(C(=O)O)nc(C[C@@H]2C(C(=O)OC)=CO[C@@H](O[C@@H]3OC(CO)[C@@H](O)C(O)[C@@H]3O)[C@@H]2C=C)c2[nH]c3ccccc3c12
Start Substs in Alk. Biosynthesis (Prediction) L-Trp Secologanin IPP
Organism
Kingdom Family Species Reference
PlantaeRubiaceaeNeonauclea sessilifolia Ref.
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