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CHEBI:203274 - Thiazomycin E2

ChEBI IDCHEBI:203274
ChEBI NameThiazomycin E2
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SubmitterMetaboLights
DownloadsMolfile
FormulaC41H38N12O14S5
Net Charge0
Average Mass1083.160
Monoisotopic Mass1082.12340
SMILESC=C(NC(=O)c1csc(-c2nc3c(cc2O)-c2nc(cs2)C(=O)N[C@@H]([C@@H](C)O)C(=O)NC(=C(C)OC)c2nc(cs2)C(=O)N[C@@H]([C@H](O)[C@H](O)C(=O)O)c2nc(cs2)C(=O)N[C@@H](CO)c2nc-3cs2)n1)C(N)=O
InChIInChI=1S/C41H38N12O14S5/c1-12(30(42)59)43-31(60)18-9-71-39(48-18)26-22(56)5-15-25(50-26)17-7-69-37(45-17)16(6-54)44-32(61)19-10-72-40(49-19)27(28(57)29(58)41(65)66)53-34(63)21-11-70-38(47-21)24(14(3)67-4)52-35(64)23(13(2)55)51-33(62)20-8-68-36(15)46-20/h5,7-11,13,16,23,27-29,54-58H,1,6H2,2-4H3,(H2,42,59)(H,43,60)(H,44,61)(H,51,62)(H,52,64)(H,53,63)(H,65,66)/t13-,16+,23+,27+,28+,29+/m1/s1
InChIKeyORMJUQMAZVTCKY-BRKAKHACSA-N
Species of MetaboliteComponentSourceComments
Actinokineospora fastidiosa (ncbitaxon:1816) - PubMed (19334707)
ChEBI Ontology
Outgoing Relation(s)
Thiazomycin E2 (CHEBI:203274) is a thiazoles (CHEBI:48901)
IUPAC Name 
(2S,3S)-3-[(12S,19S,29S)-5-[4-[(3-amino-3-oxoprop-1-en-2-yl)carbamoyl]-1,3-thiazol-2-yl]-4-hydroxy-29-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-26-(1-methoxyethylidene)-14,21,28,31-tetraoxo-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2,4,6,8,11(38),15,18(37),22,25(36),32-undecaen-19-yl]-2,3-dihydroxypropanoic acid
Manual XrefsDatabases
78440157ChemSpider