input word = C00016799

Metabolite InformationStructural formula
Name Pradimicin S
Formula C41H46N2O22S
Mw 950.2262919
CAS RN 146446-02-8
C_ID C00016799 ,
InChIKey RTZKJDOHYVQXGI-VKWHFWKONA-N
InChICode InChI=1S/C41H46N2O22S/c1-11-6-18-24(31(50)21(11)38(54)43-12(2)39(55)56)23-16(9-17-25(32(23)51)28(47)15-7-14(60-5)8-19(45)22(15)27(17)46)29(48)35(18)63-40-33(52)36(26(42-4)13(3)61-40)64-41-34(53)37(65-66(57,58)59)30(49)20(10-44)62-41/h6-9,12-13,20,26,29-30,33-37,40-42,44-45,48-53H,10H2,1-5H3,(H,43,54)(H,55,56)(H,57,58,59)/t12-,13-,20+,26-,29-,30+,33+,34-,35+,36-,37-,40-,41-/m0/s1
SMILES CN[C@H]1C(C)O[C@@H](OC2c3cc(C)c(C(=O)NC(C)C(=O)O)c(O)c3-c3c(cc4c(c3O)C(=O)c3cc(OC)cc(O)c3C4=O)C2O)C(O)[C@H]1O[C@@H]1OC(CO)[C@@H](O)[C@H](OS(=O)(=O)O)C1O
Start Substs in Alk. Biosynthesis (Prediction) L-Tyr Secologanin
Organism
Kingdom Family Species Reference
BacteriaThermomonosporaceaeActinomadura spinosa AA0851 Ref.
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