EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:227739 - Graphiumin J

ChEBI IDCHEBI:227739
ChEBI NameGraphiumin J
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H34N2O7S2
Net Charge0
Average Mass574.721
Monoisotopic Mass574.18074
SMILESCCCCC[C@H](O)CC(=O)O[C@H]1C=COC=C2C[C@@]3(SC)C(=O)N4c5c(O)cccc5C[C@@]4(SC)C(=O)N3[C@@H]21
InChIInChI=1S/C28H34N2O7S2/c1-4-5-6-9-19(31)13-22(33)37-21-11-12-36-16-18-15-28(39-3)25(34)29-23-17(8-7-10-20(23)32)14-27(29,38-2)26(35)30(28)24(18)21/h7-8,10-12,16,19,21,24,31-32H,4-6,9,13-15H2,1-3H3/t19-,21-,24-,27+,28+/m0/s1
InChIKeyRCKQRRQPDPVFFY-HNFVFRIRSA-N
Species of MetaboliteComponentSourceComments
Graphium (ncbitaxon:76204) - DOI (10.20307/nps.2015.21.4.255)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Graphiumin J (CHEBI:227739) is a indolyl carboxylic acid (CHEBI:46867)
IUPAC Name 
[(1R,11R,14S,15S)-5-hydroxy-1,11-bis(methylsulanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.03,11.04,9.014,20]henicosa-4(9),5,7,16,19-pentaen-15-yl] (3S)-3-hydroxyoctanoate
Manual XrefsDatabases
44210902ChemSpider