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CHEBI:220207 - Chaetocochin C

Default Structure
ChEBI IDCHEBI:220207
ChEBI NameChaetocochin C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC33H36N6O6S4
Net Charge0
Average Mass740.955
Monoisotopic Mass740.15792
SMILESCS[C@@]1(CO)C(=O)N(C)[C@@](Cc2cn([C@]34C[C@@]56SS[C@@](CO)(C(=O)N5[C@H]3Nc3ccccc34)N(C)C6=O)c3ccccc23)(SC)C(=O)N1C
InChIInChI=1S/C33H36N6O6S4/c1-35-27(44)32(17-40,47-5)36(2)25(42)30(35,46-4)14-19-15-38(23-13-9-6-10-20(19)23)29-16-31-26(43)37(3)33(18-41,49-48-31)28(45)39(31)24(29)34-22-12-8-7-11-21(22)29/h6-13,15,24,34,40-41H,14,16-18H2,1-5H3/t24-,29+,30+,31+,32+,33+/m1/s1
InChIKeyDNXUJPNYOCDWFN-ZIBPZDQUSA-N
Species of MetaboliteComponentSourceComments
Chaetomium cochliodes (ncbitaxon:904709) - PubMed (16989540)
ChEBI Ontology
Outgoing Relation(s)
Chaetocochin C (CHEBI:220207) is a pyrroloindole (CHEBI:48133)
IUPAC Name 
(1S,3S,11R,14S)-14-(hydroxymethyl)-3-[3-[[(2S,5S)-5-(hydroxymethyl)-1,4-dimethyl-2,5-bis(methylsulanyl)-3,6-dioxopiperazin-2-yl]methyl]indol-1-yl]-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione
Manual XrefsDatabases
23326598ChemSpider