input word = C00016693

Metabolite InformationStructural formula
Name Antibiotic 42D005beta
Pyrroindomycin B
Formula C60H79ClN4O15
Mw 1130.52304559
CAS RN 160472-95-7
C_ID C00016693 ,
InChIKey WQAIHFLTXXLZSQ-UHFFFAOYNA-N
InChICode InChI=1S/C60H79ClN4O15/c1-9-31-24-57(6)25-37(55(70)71)27(2)23-60(57)51(68)48(54(69)65-60)50(67)59(8)32(19-41(31)66)13-15-34-38(59)11-10-12-43(34)78-45-18-17-42(28(3)74-45)77-47-26-58(7,73)52(30(5)76-47)80-46-22-44(49(62)29(4)75-46)79-56(72)40-21-36-35-20-33(61)14-16-39(35)63-53(36)64-40/h13-16,20-21,25,27-32,34,38,41-47,49,52,63-64,66,68,73H,9-12,17-19,22-24,26,62H2,1-8H3,(H,65,69)(H,70,71)/t27-,28-,29+,30-,31-,32+,34-,38-,41+,42-,43-,44+,45-,46-,47-,49-,52+,57-,58+,59-,60+/m1/s1
SMILES [C@@]123[C@](C[C@H]([C@H](C[C@H]4[C@@](C(=O)C(=C3O)C(=O)N1)([C@H]1[C@@H](C=C4)[C@@H](CCC1)O[C@@H]1CC[C@H]([C@H](O1)C)O[C@@H]1C[C@@]([C@H]([C@H](O1)C)O[C@@H]1C[C@@H]([C@@H]([C@@H](O1)C)N)OC(=O)c1[nH]c3c(c1)c1c([nH]3)ccc(c1)Cl)(O)C)C)O)CC)(C=C([C@@H](C2)C)C(=O)O)C
Start Substs in Alk. Biosynthesis (Prediction) L-Trp L-Pro Secologanin
Organism
Kingdom Family Species Reference
BacteriaStreptomycetaceaeStreptomyces rugosporus sp. LL-42D005 Ref.
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