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CHEBI:72498 - fluorescein-DNP hapten

ChEBI IDCHEBI:72498
ChEBI Namefluorescein-DNP hapten
Stars
DefinitionAn L-lysyl-L-glutamine dipetide in which the N6 of the lysyl residue is linked to an acid-form fluorescein derivative and the glutamine residue carries an N-(2,4-dinitrophenyl)-L-alanine-containing substituent. It is used as a fluorescently labelled hapten.
Last Modified21 February 2013
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC54H63N11O20S
Net Charge0
Average Mass1218.222
Monoisotopic Mass1217.39715
SMILESNC(=O)[C@H](CCCCNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)NC(=O)CCOCCOCC(=O)NC[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C54H63N11O20S/c55-37(5-1-3-19-58-54(86)60-29-7-11-33(36(23-29)52(75)76)48-34-12-9-31(66)25-43(34)85-44-26-32(67)10-13-35(44)48)50(73)63-40(15-16-47(70)71)51(74)57-18-4-2-6-39(49(56)72)62-45(68)17-20-83-21-22-84-28-46(69)59-27-41(53(77)78)61-38-14-8-30(64(79)80)24-42(38)65(81)82/h7-14,23-26,37,39-41,61,66H,1-6,15-22,27-28,55H2,(H2,56,72)(H,57,74)(H,59,69)(H,62,68)(H,63,73)(H,70,71)(H,75,76)(H,77,78)(H2,58,60,86)/t37-,39-,40-,41-/m0/s1
InChIKeyRUVMGUQBIFUPMM-VENZBCCWSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Roles:
epitope  The biological role played by a material entity when bound by a receptor of the adaptive immune system. Specific site on an antigen to which an antibody binds.
hapten  Any substance capable of eliciting an immune response only when attached to a large carrier such as a protein. Examples include dinitrophenols; oligosaccharides; peptides; and heavy metals.
ChEBI Ontology
Outgoing Relation(s)
fluorescein-DNP hapten (CHEBI:72498) has part 2,4-dinitrophenyl group (CHEBI:53018)
fluorescein-DNP hapten (CHEBI:72498) has role epitope (CHEBI:53000)
fluorescein-DNP hapten (CHEBI:72498) has role hapten (CHEBI:59174)
fluorescein-DNP hapten (CHEBI:72498) is a dipeptide (CHEBI:46761)
IUPAC Name 
N6-(N6-{[3-carboxy-4-(6-hydroxy-3-oxo-3H-xanthen-9-yl)phenyl]carbamothioyl}-L-lysyl-L-α-glutamyl)-N2-(3-{2-[2-({(2S)-2-carboxy-2-[(2,4-dinitrophenyl)amino]ethyl}amino)-2-oxoethoxy]ethoxy}propanoyl)-L-lysinamide
Synonym  Source
fluorescein-DNPChEBI
Citations