input word = C00028393

Metabolite InformationStructural formula
Name Isoanguivine
Formula C44H71NO15
Mw 853.48237061
CAS RN 163252-96-8
C_ID C00028393 ,
InChIKey CQRUYUGBBOLYTD-NJWNFLMDNA-N
InChICode InChI=1S/C44H71NO15/c1-19-8-13-44(45-16-19)20(2)30-28(60-44)15-26-24-7-6-22-14-23(9-11-42(22,4)25(24)10-12-43(26,30)5)56-41-38(59-40-36(53)34(51)31(48)21(3)55-40)37(33(50)29(17-46)57-41)58-39-35(52)32(49)27(47)18-54-39/h6,19-21,23-41,45-53H,7-18H2,1-5H3/t19-,20+,21+,23+,24-,25+,26+,27-,28+,29-,30+,31+,32+,33+,34-,35-,36-,37+,38-,39+,40+,41-,42+,43+,44-/m1/s1
SMILES C1[C@@H](CC2=CC[C@@H]3[C@@H]([C@]2(C1)C)CC[C@]1([C@H]3C[C@H]2[C@@H]1[C@@H]([C@@]1(O2)NC[C@@H](CC1)C)C)C)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[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)CO
Start Substs in Alk. Biosynthesis (Prediction) L-Arg Cholesterol
Organism
Kingdom Family Species Reference
PlantaeSolanaceaeSolanum uporo Dun. Ref.
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