EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:209364 - Geospallin C

ChEBI IDCHEBI:209364
ChEBI NameGeospallin C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC17H22N2O7S2
Net Charge0
Average Mass430.504
Monoisotopic Mass430.08684
SMILESCS[C@@]1(CO)C(=O)N2[C@@H]3[C@@H](OC(C)=O)C(=O)C=C[C@]3(O)C[C@@]2(SC)C(=O)N1C
InChIInChI=1S/C17H22N2O7S2/c1-9(21)26-11-10(22)5-6-15(25)7-16(27-3)13(23)18(2)17(8-20,28-4)14(24)19(16)12(11)15/h5-6,11-12,20,25H,7-8H2,1-4H3/t11-,12+,15-,16+,17-/m0/s1
InChIKeyUDENPRNEBPZXPX-GMKCAIKYSA-N
Species of MetaboliteComponentSourceComments
Geosmithia (ncbitaxon:241409) - PubMed (30477129)
ChEBI Ontology
Outgoing Relation(s)
Geospallin C (CHEBI:209364) has functional parent α-amino acid (CHEBI:33704)
Geospallin C (CHEBI:209364) is a organonitrogen compound (CHEBI:35352)
Geospallin C (CHEBI:209364) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
[(3S,5aR,6R,9aR,10aR)-9a-hydroxy-3-(hydroxymethyl)-2-methyl-3,10a-bis(methylsulanyl)-1,4,7-trioxo-6,10-dihydro-5aH-pyrazino[1,2-a]indol-6-yl] acetate
Manual XrefsDatabases
71048585ChemSpider