input word = C00016692

Metabolite InformationStructural formula
Name Antibiotic 42D005alpha
Pyrroindomycin A
Formula C60H80N4O15
Mw 1096.56201792
CAS RN 160472-94-6
C_ID C00016692 ,
InChIKey UXFVAVUNDXIART-UHFFFAOYNA-N
InChICode InChI=1S/C60H80N4O15/c1-9-32-25-57(6)26-37(55(69)70)28(2)24-60(57)51(67)48(54(68)64-60)50(66)59(8)33(21-41(32)65)17-18-35-38(59)14-12-16-43(35)77-45-20-19-42(29(3)73-45)76-47-27-58(7,72)52(31(5)75-47)79-46-23-44(49(61)30(4)74-46)78-56(71)40-22-36-34-13-10-11-15-39(34)62-53(36)63-40/h10-11,13,15,17-18,22,26,28-33,35,38,41-47,49,52,62-63,65,67,72H,9,12,14,16,19-21,23-25,27,61H2,1-8H3,(H,64,68)(H,69,70)/t28-,29-,30-,31+,32-,33-,35+,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)cccc1)(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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