EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:203829 - Epicoccin O

ChEBI IDCHEBI:203829
ChEBI NameEpicoccin O
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC19H22N2O6S2
Net Charge0
Average Mass438.527
Monoisotopic Mass438.09193
SMILESCS[C@@]12C[C@H]3C(=O)CC[C@H](O)[C@H]3N1C(=O)[C@]13C[C@H]4C(=O)[C@H](C[C@H](O)[C@H]4N1C2=O)S3
InChIInChI=1S/C19H22N2O6S2/c1-28-18-5-7-9(22)2-3-10(23)13(7)20(18)17(27)19-6-8-14(21(19)16(18)26)11(24)4-12(29-19)15(8)25/h7-8,10-14,23-24H,2-6H2,1H3/t7-,8+,10-,11-,12-,13-,14-,18+,19+/m0/s1
InChIKeyMIGDXSIYPPSPQT-VSVMUBLBSA-N
Species of MetaboliteComponentSourceComments
Epicoccum nigrum (ncbitaxon:105696) - PubMed (20550196)
ChEBI Ontology
Outgoing Relation(s)
Epicoccin O (CHEBI:203829) has functional parent α-amino acid (CHEBI:33704)
Epicoccin O (CHEBI:203829) is a organonitrogen compound (CHEBI:35352)
Epicoccin O (CHEBI:203829) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
(1R,4S,5S,9R,11R,14S,15S,17S,19R)-5,15-dihydroxy-11-methylsulanyl-21-thia-3,13-diazahexacyclo[15.3.1.01,13.03,11.04,9.014,19]henicosane-2,8,12,18-tetrone