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CHEBI:212142 - Chaetocochin I

ChEBI IDCHEBI:212142
ChEBI NameChaetocochin I
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H30N6O6S7
Net Charge0
Average Mass807.086
Monoisotopic Mass806.02718
SMILESCN1C(=O)[C@]2(Cc3cn(C45C[C@@]67SSS[C@@](CO)(C(=O)N6[C@H]4Nc4ccccc45)N(C)C7=O)c4ccccc34)SSSS[C@@]1(CO)C(=O)N2C
InChIInChI=1S/C31H30N6O6S7/c1-33-25(42)30(15-38)34(2)23(40)28(33,44-49-50-47-30)12-17-13-36(21-11-7-4-8-18(17)21)27-14-29-24(41)35(3)31(16-39,46-48-45-29)26(43)37(29)22(27)32-20-10-6-5-9-19(20)27/h4-11,13,22,32,38-39H,12,14-16H2,1-3H3/t22-,27?,28+,29+,30+,31+/m1/s1
InChIKeyYISUSQYDZYMJHH-QBFIAXCUSA-N
Species of MetaboliteComponentSourceComments
Chaetomium globosum (ncbitaxon:38033) - PubMed (26125976)
ChEBI Ontology
Outgoing Relation(s)
Chaetocochin I (CHEBI:212142) is a pyrroloindole (CHEBI:48133)
IUPAC Name 
(1S,11R,14S)-14-(hydroxymethyl)-3-[3-[[(1S,6S)-6-(hydroxymethyl)-7,9-dimethyl-8,10-dioxo-2,3,4,5-tetrathia-7,9-diazabicyclo[4.2.2]decan-1-yl]methyl]indol-1-yl]-19-methyl-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadeca-4,6,8-triene-13,18-dione
Manual XrefsDatabases
78441109ChemSpider