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CHEBI:221626 - JBIR-73

ChEBI IDCHEBI:221626
ChEBI NameJBIR-73
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H41N4O5S
Net Charge+1
Average Mass545.726
Monoisotopic Mass545.27922
SMILESCOC[C@@]1(CCC(C)=C(C)C)Nc2ccc(C(=O)O)cc2CC1Sc1ncc(CC(C(=O)O)[N+](C)(C)C)n1
InChIInChI=1S/C28H40N4O5S/c1-17(2)18(3)10-11-28(16-37-7)24(13-20-12-19(25(33)34)8-9-22(20)31-28)38-27-29-15-21(30-27)14-23(26(35)36)32(4,5)6/h8-9,12,15,23-24,31H,10-11,13-14,16H2,1-7H3,(H2-,29,30,33,34,35,36)/p+1/t23?,24?,28-/m1/s1
InChIKeyYOBJSABMZUGORZ-IGSWUVHTSA-O
Species of MetaboliteComponentSourceComments
Streptomycesspecies RI18 (ncbitaxon:1894972) - PubMed (21224859)
ChEBI Ontology
Outgoing Relation(s)
JBIR-73 (CHEBI:221626) is a histidine derivative (CHEBI:24599)
IUPAC Name 
[1-carboxy-2-[2-[[(2R)-6-carboxy-2-(3,4-dimethylpent-3-enyl)-2-(methoxymethyl)-3,4-dihydro-1H-quinolin-3-yl]sulanyl]-1H-imidazol-5-yl]ethyl]-trimethylazanium