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CHEBI:197830 - Thioactin

ChEBI IDCHEBI:197830
ChEBI NameThioactin
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SubmitterMetaboLights
DownloadsMolfile
FormulaC43H40N14O11S4
Net Charge0
Average Mass1057.148
Monoisotopic Mass1056.18838
SMILESC=C(NC(=O)c1ccc2c(n1)-c1coc(n1)C(=C)NC(=O)C(=C)NC(=O)c1csc(n1)C(C)NC(=O)c1csc(n1)CNC(=O)c1coc(n1)C(CSC)NC(=O)C(C(C)O)NC(=O)c1csc-2n1)C(N)=O
InChIInChI=1S/C43H40N14O11S4/c1-16(32(44)59)46-35(62)22-8-7-21-31(51-22)23-10-67-40(53-23)18(3)48-33(60)17(2)47-37(64)26-14-71-42(55-26)19(4)49-36(63)25-13-70-29(50-25)9-45-34(61)24-11-68-41(54-24)28(12-69-6)52-39(66)30(20(5)58)57-38(65)27-15-72-43(21)56-27/h7-8,10-11,13-15,19-20,28,30,58H,1-3,9,12H2,4-6H3,(H2,44,59)(H,45,61)(H,46,62)(H,47,64)(H,48,60)(H,49,63)(H,52,66)(H,57,65)
InChIKeyOIADYYNTHJZNLB-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (7844047)
ChEBI Ontology
Outgoing Relation(s)
Thioactin (CHEBI:197830) is a azamacrocycle (CHEBI:52898)
Thioactin (CHEBI:197830) is a keratan 6'-sulfate (CHEBI:18331)
IUPAC Name 
N-(3-amino-3-oxoprop-1-en-2-yl)-14-(1-hydroxyethyl)-31-methyl-38,41-dimethylidene-17-(methylsulanylmethyl)-12,15,22,29,36,39-hexaoxo-19,43-dioxa-9,26,33-trithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecazaheptacyclo[40.2.1.18,11.118,21.125,28.132,35.02,7]nonatetraconta-1(44),2(7),3,5,8(49),10,18(48),20,25(47),27,32(46),34,42(45)-tridecaene-4-carboxamide
Manual XrefsDatabases
17298648ChemSpider