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CHEBI:214516 - Amythiamicin D

ChEBI IDCHEBI:214516
ChEBI NameAmythiamicin D
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC43H42N12O7S6
Net Charge0
Average Mass1031.288
Monoisotopic Mass1030.16237
SMILESCNC(=O)CC1NC(=O)c2csc(n2)-c2ccc(-c3nc(C(=O)OC)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/C43H42N12O7S6/c1-17(2)30-41-51-26(15-67-41)39-48-23(12-64-39)33-20(8-9-21(46-33)38-52-27(16-65-38)43(61)62-7)37-49-25(14-63-37)35(59)47-22(10-28(56)44-6)40-55-32(19(5)68-40)36(60)54-31(18(3)4)42-50-24(13-66-42)34(58)45-11-29(57)53-30/h8-9,12-18,22,30-31H,10-11H2,1-7H3,(H,44,56)(H,45,58)(H,47,59)(H,53,57)(H,54,60)
InChIKeyCEKXFMGPQFBJOI-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Amycolatopsisspecies MI481-42F4 (ncbitaxon:613028) - PubMed (8040071)
ChEBI Ontology
Outgoing Relation(s)
Amythiamicin D (CHEBI:214516) is a azamacrocycle (CHEBI:52898)
Amythiamicin D (CHEBI:214516) is a keratan 6'-sulfate (CHEBI:18331)
IUPAC Name 
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
Manual XrefsDatabases
172056ChemSpider