input word = C00017238

Metabolite InformationStructural formula
Name MC 031
Formula C49H61ClO16
Mw 940.36481361
CAS RN 134637-04-0
C_ID C00017238 ,
InChIKey KENNYGWGEDSIKQ-LLJGWBGONA-N
InChICode InChI=1S/C49H61ClO16/c1-23-22-49-28(19-30(23)44(55)56)12-9-7-6-8-11-27-15-16-29-31(48(27,5)47(59)65-42(43(49)54)46(58)66-49)13-10-14-35(29)62-37-20-34(52)41(26(4)61-37)64-38-21-36(40(53)25(3)60-38)63-45(57)39-24(2)32(50)17-18-33(39)51/h9,12,15-19,23,25-29,31,34-38,40-41,51-54H,6-8,10-11,13-14,20-22H2,1-5H3,(H,55,56)/b12-9-/t23-,25-,26-,27-,28-,29?,31-,34-,35+,36-,37+,38+,40-,41-,48?,49+/m1/s1
SMILES [C@@H]1(C(=C[C@@H]2[C@@]3(C1)C(=C(C(=O)O3)OC(=O)[C@]1([C@H](CCCC/C=C\2)C=C[C@@H]2[C@H]1CCC[C@@H]2O[C@@H]1O[C@@H]([C@H]([C@@H](C1)O)O[C@H]1C[C@H]([C@@H]([C@H](O1)C)O)OC(=O)c1c(ccc(c1C)Cl)O)C)C)O)C(=O)O)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
BacteriaStreptomycetaceaeStreptomyces sp. A7361 Ref.
zoom in