EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:223295 - Rogersonin B

ChEBI IDCHEBI:223295
ChEBI NameRogersonin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H31N3O8
Net Charge0
Average Mass525.558
Monoisotopic Mass525.21111
SMILESCC1=[N+]([O-])[C@](Cc2cnc3ccccc23)([C@H](CC(=O)[C@H](C)O)C(=O)O[C@@H](C)CC[C@@H]2C=CC(=O)O2)NC1=O
InChIInChI=1S/C27H31N3O8/c1-15(8-9-19-10-11-24(33)38-19)37-26(35)21(12-23(32)17(3)31)27(29-25(34)16(2)30(27)36)13-18-14-28-22-7-5-4-6-20(18)22/h4-7,10-11,14-15,17,19,21,28,31H,8-9,12-13H2,1-3H3,(H,29,34)/t15-,17-,19+,21+,27+/m0/s1
InChIKeyIIOFBULFXIUULR-PMUOCRIXSA-N
Species of MetaboliteComponentSourceComments
Clonostachys rogersoniana (ncbitaxon:122658) - PubMed (30576135)
ChEBI Ontology
Outgoing Relation(s)
Rogersonin B (CHEBI:223295) is a amino-acid derivative (CHEBI:83821)
IUPAC Name 
[(2S)-4-[(2R)-5-oxo-2H-uran-2-yl]butan-2-yl] (2S,5S)-5-hydroxy-2-[(2R)-2-(1H-indol-3-ylmethyl)-4-methyl-3-oxido-5-oxo-1H-imidazol-3-ium-2-yl]-4-oxohexanoate
Manual XrefsDatabases
128442411ChemSpider