input word = C00034944

Metabolite InformationStructural formula
Name Newbouldioside C
(-)-Newbouldioside C
Formula C46H56O23
Mw 976.3212381
CAS RN 886855-59-0
C_ID C00034944 ,
InChIKey SVNIIMYPSPJPRI-UQWRMPQTNA-N
InChICode InChI=1S/C46H56O23/c1-22-35(53)38(56)41(68-45-42(58)46(20-47,21-64-45)69-34(52)12-7-23-6-10-27(49)29(16-23)59-2)44(65-22)67-40-39(57)37(55)32(66-43(40)62-14-13-24-5-9-26(48)28(50)15-24)19-63-33(51)11-8-25-17-30(60-3)36(54)31(18-25)61-4/h5-12,15-18,22,32,35,37-45,47-50,53-58H,13-14,19-21H2,1-4H3/b11-8+,12-7+/t22-,32+,35-,37+,38+,39-,40+,41-,42-,43+,44-,45-,46+/m0/s1
SMILES [C@H]1([C@H]([C@@H]([C@H](O[C@H]1OCCc1cc(c(cc1)O)O)COC(=O)/C=C/c1cc(c(c(c1)OC)O)OC)O)O)O[C@H]1[C@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O[C@@H]1OC[C@]([C@H]1O)(OC(=O)/C=C/c1ccc(c(c1)OC)O)CO
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeBignoniaceaeNewbouldia laevis Ref.
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OrganismNewbouldia laevis
ReferenceGormann,Phytochem.,69,(2006),805