EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:215123 - Graphiumin D

ChEBI IDCHEBI:215123
ChEBI NameGraphiumin D
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H36N2O8S2
Net Charge0
Average Mass592.736
Monoisotopic Mass592.19131
SMILESCCCCC[C@H](O)CC(=O)O[C@H]1C=COC=C2C[C@@]3(SC)C(=O)N4[C@H]5C(=COC=C[C@@H]5O)C[C@@]4(SC)C(=O)N3[C@@H]21
InChIInChI=1S/C28H36N2O8S2/c1-4-5-6-7-19(31)12-22(33)38-21-9-11-37-16-18-14-28(40-3)25(34)29-23-17(15-36-10-8-20(23)32)13-27(29,39-2)26(35)30(28)24(18)21/h8-11,15-16,19-21,23-24,31-32H,4-7,12-14H2,1-3H3/t19-,20-,21-,23-,24-,27+,28+/m0/s1
InChIKeySURGUIDISCNHFJ-WJMDBDSNSA-N
Species of MetaboliteComponentSourceComments
Graphium (ncbitaxon:76204) - PubMed (25899125)
ChEBI Ontology
Outgoing Relation(s)
Graphiumin D (CHEBI:215123) has functional parent α-amino acid (CHEBI:33704)
Graphiumin D (CHEBI:215123) is a organonitrogen compound (CHEBI:35352)
Graphiumin D (CHEBI:215123) 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] (3S)-3-hydroxyoctanoate
Manual XrefsDatabases
40256645ChemSpider