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CHEBI:202727 - JBIR-111

ChEBI IDCHEBI:202727
ChEBI NameJBIR-111
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SubmitterMetaboLights
DownloadsMolfile
FormulaC21H28N2O5
Net Charge0
Average Mass388.464
Monoisotopic Mass388.19982
SMILESCC(/C=C/C(=O)NC(C)(CO)C(=O)O)=C\[C@@H](C)C(=O)c1ccc(N(C)C)cc1
InChIInChI=1S/C21H28N2O5/c1-14(6-11-18(25)22-21(3,13-24)20(27)28)12-15(2)19(26)16-7-9-17(10-8-16)23(4)5/h6-12,15,24H,13H2,1-5H3,(H,22,25)(H,27,28)/b11-6+,14-12+/t15-,21?/m1/s1
InChIKeyVTYVYDJWZOWXEE-CQETWIIASA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (22276693)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
JBIR-111 (CHEBI:202727) is a N-acyl-amino acid (CHEBI:51569)
IUPAC Name 
2-[[(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienoyl]amino]-3-hydroxy-2-methylpropanoic acid
Manual XrefsDatabases
78441896ChemSpider