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CHEBI:223420 - Nocardithiocin

ChEBI IDCHEBI:223420
ChEBI NameNocardithiocin
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SubmitterMetaboLights
DownloadsMolfile
FormulaC48H48N12O11S6
Net Charge0
Average Mass1161.387
Monoisotopic Mass1160.18898
SMILESC/C=C(/NC(=O)c1csc(-c2csc(-c3ccc4c(n3)-c3csc(n3)C(C(C)(O)C(C)O)NC(=O)c3csc(n3)C(C(C)C)NC(=O)c3csc(n3)/C(=C/OC)NC(=O)C(C(C)O)NC(=O)c3csc-4n3)n2)n1)C(=O)OC
InChIInChI=1S/C48H48N12O11S6/c1-9-23(47(68)71-8)50-36(63)27-15-74-44(55-27)31-18-75-42(57-31)24-11-10-22-34(49-24)26-13-77-46(52-26)35(48(6,69)21(5)62)60-39(66)30-17-76-45(56-30)32(19(2)3)58-37(64)29-16-73-43(54-29)25(12-70-7)51-40(67)33(20(4)61)59-38(65)28-14-72-41(22)53-28/h9-21,32-33,35,61-62,69H,1-8H3,(H,50,63)(H,51,67)(H,58,64)(H,59,65)(H,60,66)/b23-9+,25-12-
InChIKeyDLESJQYHVXNXOP-QRKLOASZSA-N
Species of MetaboliteComponentSourceComments
Nocardia (ncbitaxon:1817) - PubMed (19745839)
ChEBI Ontology
Outgoing Relation(s)
Nocardithiocin (CHEBI:223420) is a azamacrocycle (CHEBI:52898)
Nocardithiocin (CHEBI:223420) is a keratan 6'-sulfate (CHEBI:18331)
IUPAC Name 
methyl (E)-2-[[2-[2-[(26Z)-12-(2,3-dihydroxybutan-2-yl)-29-(1-hydroxyethyl)-26-(methoxymethylidene)-14,21,28,31-tetraoxo-19-propan-2-yl-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(7),3,5,8,11(38),15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]but-2-enoate
Manual XrefsDatabases
28647306ChemSpider