EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:227591 - Pelianthinarubin A

ChEBI IDCHEBI:227591
ChEBI NamePelianthinarubin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC23H26N5O6
Net Charge+1
Average Mass468.490
Monoisotopic Mass468.18776
SMILESC[N+](C)(C)[C@@H](Cc1cn([C@@H]2CCN3C4=C2C(=O)C(=O)c2ncc(c24)C[C@H]3C(=O)O)cn1)C(=O)O
InChIInChI=1S/C23H25N5O6/c1-28(2,3)15(23(33)34)7-12-9-26(10-25-12)13-4-5-27-14(22(31)32)6-11-8-24-18-16(11)19(27)17(13)20(29)21(18)30/h8-10,13-15H,4-7H2,1-3H3,(H2-,24,29,30,31,32,33,34)/p+1/t13-,14+,15+/m1/s1
InChIKeyCUYHMRHBVJBMGH-ILXRZTDVSA-O
Species of MetaboliteComponentSourceComments
Mycena pelianthina (ncbitaxon:646160) - PubMed (27002340)
ChEBI Ontology
Outgoing Relation(s)
Pelianthinarubin A (CHEBI:227591) is a histidine derivative (CHEBI:24599)
IUPAC Name 
[(1S)-1-carboxy-2-[1-[(3S,7R)-3-carboxy-9,10-dioxo-4,12-diazatetracyclo[6.5.2.04,15.011,14]pentadeca-1(13),8(15),11(14)-trien-7-yl]imidazol-4-yl]ethyl]-trimethylazanium
Manual XrefsDatabases
78443803ChemSpider