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CHEBI:200069 - Amythiamicin C

ChEBI IDCHEBI:200069
ChEBI NameAmythiamicin C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC50H50N14O9S6
Net Charge0
Average Mass1183.441
Monoisotopic Mass1182.22095
SMILESCNC(=O)CC1NC(=O)c2csc(n2)-c2ccc(-c3nc(C(=O)OCC4NC(=O)C5CCCN5C4=O)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/C50H50N14O9S6/c1-20(2)35-47-59-30(18-78-47)45-56-27(15-75-45)38-23(9-10-24(53-38)44-60-31(19-76-44)50(72)73-14-26-49(71)64-11-7-8-32(64)41(69)55-26)43-57-29(17-74-43)40(68)54-25(12-33(65)51-6)46-63-37(22(5)79-46)42(70)62-36(21(3)4)48-58-28(16-77-48)39(67)52-13-34(66)61-35/h9-10,15-21,25-26,32,35-36H,7-8,11-14H2,1-6H3,(H,51,65)(H,52,67)(H,54,68)(H,55,69)(H,61,66)(H,62,70)
InChIKeyRVTQSVRTXQTCKX-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Amycolatopsisspecies MI481-42F4 (ncbitaxon:613028) - PubMed (8040071)
ChEBI Ontology
Outgoing Relation(s)
Amythiamicin C (CHEBI:200069) is a azamacrocycle (CHEBI:52898)
Amythiamicin C (CHEBI:200069) is a keratan 6'-sulfate (CHEBI:18331)
IUPAC Name 
(1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl)methyl 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-thiazole-4-carboxylate
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172057ChemSpider