EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:198097 - Alternarosin A

ChEBI IDCHEBI:198097
ChEBI NameAlternarosin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H24N2O7S2
Net Charge0
Average Mass492.575
Monoisotopic Mass492.10249
SMILESCS[C@@]12CC3=COC=C[C@H](OC(C)=O)[C@H]3N1C(=O)[C@]1(SC)CC3=COC=C[C@H](O)[C@H]3N1C2=O
InChIInChI=1S/C22H24N2O7S2/c1-12(25)31-16-5-7-30-11-14-9-22(33-3)19(27)23-17-13(10-29-6-4-15(17)26)8-21(23,32-2)20(28)24(22)18(14)16/h4-7,10-11,15-18,26H,8-9H2,1-3H3/t15-,16-,17-,18-,21+,22+/m0/s1
InChIKeyFKTWUGWPZKJARC-NEEVBFIGSA-N
Species of MetaboliteComponentSourceComments
Alternaria japonica (ncbitaxon:119919) - PubMed (19685913)
ChEBI Ontology
Outgoing Relation(s)
Alternarosin A (CHEBI:198097) has functional parent α-amino acid (CHEBI:33704)
Alternarosin A (CHEBI:198097) is a organonitrogen compound (CHEBI:35352)
Alternarosin A (CHEBI:198097) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
[(1R,4S,5S,12R,15S,16S)-16-hydroxy-1,12-bis(methylsulanyl)-2,13-dioxo-8,19-dioxa-3,14-diazapentacyclo[12.8.0.03,12.04,10.015,21]docosa-6,9,17,20-tetraen-5-yl] acetate
Manual XrefsDatabases
27024371ChemSpider