EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:207623 - Emodacidamide A

ChEBI IDCHEBI:207623
ChEBI NameEmodacidamide A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H19NO8
Net Charge0
Average Mass413.382
Monoisotopic Mass413.11107
SMILESCOC(=O)[C@@H](NC(=O)c1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O)C(C)C
InChIInChI=1S/C21H19NO8/c1-8(2)17(21(29)30-3)22-20(28)9-4-11-15(13(24)5-9)19(27)16-12(18(11)26)6-10(23)7-14(16)25/h4-8,17,23-25H,1-3H3,(H,22,28)/t17-/m0/s1
InChIKeyMJPQABXBKRQYAG-KRWDZBQOSA-N
Species of MetaboliteComponentSourceComments
Penicilliumspecies SCSIO SOF101 (ncbitaxon:1521256) - PubMed (28509552)
ChEBI Ontology
Outgoing Relation(s)
Emodacidamide A (CHEBI:207623) is a hydroxyanthraquinones (CHEBI:37485)
IUPAC Name 
methyl (2S)-3-methyl-2-[(4,5,7-trihydroxy-9,10-dioxoanthracene-2-carbonyl)amino]butanoate
Manual XrefsDatabases
62285047ChemSpider