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CHEBI:220214 - Amythiamicin A

ChEBI IDCHEBI:220214
ChEBI NameAmythiamicin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC50H51N15O8S6
Net Charge0
Average Mass1182.457
Monoisotopic Mass1181.23693
SMILESCNC(=O)CC1NC(=O)c2csc(n2)-c2ccc(-c3nc(C4=NC(C(=O)N5CCCC5C(N)=O)CO4)cs3)nc2-c2csc(n2)-c2csc(n2)C(C(C)C)NC(=O)CNC(=O)c2csc(n2)C(C(C)C)NC(=O)c2nc1sc2C
InChIInChI=1S/C50H51N15O8S6/c1-20(2)35-48-61-31(19-78-48)46-57-27(15-75-46)38-23(9-10-24(54-38)45-60-30(18-76-45)43-56-26(14-73-43)50(72)65-11-7-8-32(65)39(51)68)44-58-29(17-74-44)41(70)55-25(12-33(66)52-6)47-64-37(22(5)79-47)42(71)63-36(21(3)4)49-59-28(16-77-49)40(69)53-13-34(67)62-35/h9-10,15-21,25-26,32,35-36H,7-8,11-14H2,1-6H3,(H2,51,68)(H,52,66)(H,53,69)(H,55,70)(H,62,67)(H,63,71)
InChIKeyBAGBLRBLZUISAJ-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Amycolatopsisspecies MI481-42F4 (ncbitaxon:613028) - PubMed (8040071)
ChEBI Ontology
Outgoing Relation(s)
Amythiamicin A (CHEBI:220214) is a azamacrocycle (CHEBI:52898)
Amythiamicin A (CHEBI:220214) is a keratan 6'-sulfate (CHEBI:18331)
IUPAC Name 
1-[2-[2-[21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25,35-di(propan-2-yl)-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-oxazole-4-carbonyl]pyrrolidine-2-carboxamide
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172053ChemSpider