EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:209358 - Geospallin B

ChEBI IDCHEBI:209358
ChEBI NameGeospallin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC17H24N2O7S2
Net Charge0
Average Mass432.520
Monoisotopic Mass432.10249
SMILESCS[C@H]1C=C[C@H](OC(C)=O)[C@H]2N3C(=O)[C@](CO)(SC)N(C)C(=O)[C@@]3(O)C[C@@]12O
InChIInChI=1S/C17H24N2O7S2/c1-9(21)26-10-5-6-11(27-3)15(24)7-16(25)13(22)18(2)17(8-20,28-4)14(23)19(16)12(10)15/h5-6,10-12,20,24-25H,7-8H2,1-4H3/t10-,11-,12+,15+,16-,17-/m0/s1
InChIKeyUAUFKQPIIUAFIW-RSZILCHPSA-N
Species of MetaboliteComponentSourceComments
Geosmithia (ncbitaxon:241409) - PubMed (30477129)
ChEBI Ontology
Outgoing Relation(s)
Geospallin B (CHEBI:209358) has functional parent α-amino acid (CHEBI:33704)
Geospallin B (CHEBI:209358) is a organonitrogen compound (CHEBI:35352)
Geospallin B (CHEBI:209358) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
[(3S,5aR,6S,9S,9aS,10aS)-9a,10a-dihydroxy-3-(hydroxymethyl)-2-methyl-3,9-bis(methylsulanyl)-1,4-dioxo-5a,6,9,10-tetrahydropyrazino[1,2-a]indol-6-yl] acetate
Manual XrefsDatabases
71048584ChemSpider