EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:220570 - Thaxtomin B

ChEBI IDCHEBI:220570
ChEBI NameThaxtomin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H22N4O5
Net Charge0
Average Mass422.441
Monoisotopic Mass422.15902
SMILESCN1C(=O)[C@](O)(Cc2ccccc2)N(C)C(=O)[C@@H]1Cc1cnc2cccc([N+](=O)[O-])c12
InChIInChI=1S/C22H22N4O5/c1-24-18(11-15-13-23-16-9-6-10-17(19(15)16)26(30)31)20(27)25(2)22(29,21(24)28)12-14-7-4-3-5-8-14/h3-10,13,18,23,29H,11-12H2,1-2H3/t18-,22+/m0/s1
InChIKeyPCCPGPMTZJOQFC-PGRDOPGGSA-N
Species of MetaboliteComponentSourceComments
Streptomyces scabiei (ncbitaxon:1930) - DOI (10.1021/jf00017a025)
ChEBI Ontology
Outgoing Relation(s)
Thaxtomin B (CHEBI:220570) has functional parent α-amino acid (CHEBI:33704)
Thaxtomin B (CHEBI:220570) is a organonitrogen compound (CHEBI:35352)
Thaxtomin B (CHEBI:220570) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
(3R,6S)-3-benzyl-3-hydroxy-1,4-dimethyl-6-[(4-nitro-1H-indol-3-yl)methyl]piperazine-2,5-dione
Manual XrefsDatabases
156733ChemSpider
C8BPDBeChem