CHEBI:220570 - Thaxtomin B

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Thaxtomin B
ChEBI ID CHEBI:220570
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C22H22N4O5
Net Charge 0
Average Mass 422.441
Monoisotopic Mass 422.15902
InChI InChI=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
InChIKey PCCPGPMTZJOQFC-PGRDOPGGSA-N
SMILES O=[N+]([O-])C1=C2C(NC=C2C[C@@H]3N(C(=O)[C@](O)(CC4=CC=CC=C4)N(C3=O)C)C)=CC=C1
Metabolite of Species Details
Streptomyces scabiei (NCBI:txid1930) See: DOI
ChEBI Ontology
Outgoing 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 Xrefs Databases
156733 ChemSpider
C8B PDBeChem
View more database links