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CHEBI:201766 - Chaetocochin B

ChEBI IDCHEBI:201766
ChEBI NameChaetocochin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC34H36N6O6S4
Net Charge0
Average Mass752.966
Monoisotopic Mass752.15792
SMILESCS[C@]12COCN3c4ccccc4[C@]4(C[C@@]56SS[C@@](CO)(C(=O)N5[C@@H]34)N(C)C6=O)n3cc(c4ccccc43)C[C@](SC)(C(=O)N1C)N(C)C2=O
InChIInChI=1S/C34H36N6O6S4/c1-35-28(44)34(48-5)18-46-19-38-24-13-9-7-11-22(24)30(16-32-27(43)36(2)33(17-41,50-49-32)29(45)40(32)25(30)38)39-15-20(21-10-6-8-12-23(21)39)14-31(35,47-4)26(42)37(34)3/h6-13,15,25,41H,14,16-19H2,1-5H3/t25-,30+,31+,32+,33+,34+/m1/s1
InChIKeyRSFRRLFLAIGXJQ-UCBAHZDZSA-N
Species of MetaboliteComponentSourceComments
Chaetomium cochliodes (ncbitaxon:904709) - PubMed (16989540)
ChEBI Ontology
Outgoing Relation(s)
Chaetocochin B (CHEBI:201766) is a azamacrocycle (CHEBI:52898)
Chaetocochin B (CHEBI:201766) is a keratan 6'-sulfate (CHEBI:18331)
IUPAC Name 
(1S,11S,14S,19R,22S,25S)-22-(hydroxymethyl)-12,34,35-trimethyl-11,14-bis(methylsulanyl)-16-oxa-23,24-dithia-2,12,18,20,34,35-hexazanonacyclo[16.8.6.211,14.222,25.12,9.01,19.03,8.020,25.027,32]heptatriaconta-3,5,7,9(37),27,29,31-heptaene-13,21,33,36-tetrone