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CHEBI:216599 - Kaitocephalin

ChEBI IDCHEBI:216599
ChEBI NameKaitocephalin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC18H21Cl2N3O9
Net Charge0
Average Mass494.284
Monoisotopic Mass493.06548
SMILESNC(C(=O)O)C(O)C1(C(=O)O)CCC(CC(NC(=O)c2cc(Cl)c(O)c(Cl)c2)C(=O)O)N1
InChIInChI=1S/C18H21Cl2N3O9/c19-8-3-6(4-9(20)12(8)24)14(26)22-10(15(27)28)5-7-1-2-18(23-7,17(31)32)13(25)11(21)16(29)30/h3-4,7,10-11,13,23-25H,1-2,5,21H2,(H,22,26)(H,27,28)(H,29,30)(H,31,32)
InChIKeyAJQRDRIPQOAJCM-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Penicillium shearii (ncbitaxon:904690) - DOI (10.1016/s0040-4039(97)01653-5)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Kaitocephalin (CHEBI:216599) has functional parent N-benzoylglycine (CHEBI:18089)
Kaitocephalin (CHEBI:216599) is a N-acylglycine (CHEBI:16180)
IUPAC Name 
2-(2-amino-2-carboxy-1-hydroxyethyl)-5-[2-carboxy-2-[(3,5-dichloro-4-hydroxybenzoyl)amino]ethyl]pyrrolidine-2-carboxylic acid
Manual XrefsDatabases
7981524ChemSpider