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CHEBI:199766 - Chaetocochin A

ChEBI IDCHEBI:199766
ChEBI NameChaetocochin A
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SubmitterMetaboLights
DownloadsMolfile
FormulaC36H42N6O6S4
Net Charge0
Average Mass783.036
Monoisotopic Mass782.20487
SMILESCS[C@]12COCN3c4ccccc4[C@]4(C[C@]5(SC)C(=O)N(C)[C@@](CO)(SC)C(=O)N5[C@@H]34)n3cc(c4ccccc43)C[C@](SC)(C(=O)N1C)N(C)C2=O
InChIInChI=1S/C36H42N6O6S4/c1-37-30(46)36(52-7)20-48-21-40-26-15-11-9-13-24(26)32(18-34(50-5)29(45)38(2)35(19-43,51-6)31(47)42(34)27(32)40)41-17-22(23-12-8-10-14-25(23)41)16-33(37,49-4)28(44)39(36)3/h8-15,17,27,43H,16,18-21H2,1-7H3/t27-,32+,33+,34+,35+,36+/m1/s1
InChIKeyDOTYKRRRMXXIPL-ISYIGULMSA-N
Species of MetaboliteComponentSourceComments
Chaetomium cochliodes (ncbitaxon:904709) - PubMed (16989540)
ChEBI Ontology
Outgoing Relation(s)
Chaetocochin A (CHEBI:199766) is a azamacrocycle (CHEBI:52898)
Chaetocochin A (CHEBI:199766) is a keratan 6'-sulfate (CHEBI:18331)
IUPAC Name 
(1S,11S,14S,19R,22S,25S)-22-(hydroxymethyl)-12,23,33-trimethyl-11,14,22,25-tetrakis(methylsulanyl)-16-oxa-2,12,18,20,23,33-hexazaoctacyclo[16.8.6.211,14.12,9.01,19.03,8.020,25.027,32]pentatriaconta-3,5,7,9(35),27,29,31-heptaene-13,21,24,34-tetrone
Manual XrefsDatabases
17245256ChemSpider