input word = C00003578

Metabolite InformationStructural formula
Name Gitonin
Formula C50H82O23
Mw 1050.52468893
CAS RN 39937-47-8
C_ID C00003578 ,
InChIKey AULWDENWMBJIIQ-UXOSGZRZNA-N
InChICode InChI=1S/C50H82O23/c1-19-7-10-50(65-17-19)20(2)32-28(73-50)12-24-22-6-5-21-11-27(25(54)13-49(21,4)23(22)8-9-48(24,32)3)66-45-40(63)37(60)41(31(16-53)69-45)70-47-43(72-46-39(62)36(59)34(57)29(14-51)67-46)42(35(58)30(15-52)68-47)71-44-38(61)33(56)26(55)18-64-44/h19-47,51-63H,5-18H2,1-4H3/t19-,20+,21+,22-,23+,24+,25-,26-,27-,28+,29+,30-,31+,32+,33+,34-,35-,36+,37-,38+,39-,40-,41+,42+,43-,44-,45+,46+,47+,48+,49+,50-/m1/s1
SMILES [C@@H]1([C@@H](C[C@H]2[C@](C1)([C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@@H]1[C@H](C2)O[C@]2([C@H]1C)OC[C@@H](CC2)C)C)C)O[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]1[C@H]([C@H]([C@@H](CO1)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)CO)O)O)O)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaePlantaginaceaeDigitalis purpurea Ref.
PlantaeZygophyllaceaeTribulus parvispinus Presl Ref.
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