EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:63126 - IleΨ[(E)-CH=CH]Ala-Gly-Phe-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr

ChEBI IDCHEBI:63126
ChEBI NameIleΨ[(E)-CH=CH]Ala-Gly-Phe-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr
Stars
ASCII NameIlePsi[(E)-CH=CH]Ala-Gly-Phe-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr
DefinitionA glycopeptide that consists of glycyl, phenylalanyl, (5R)-5-(β-D-galactopyranosyloxy)lysyl, glycyl. α-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, α-glutamyl and threonine residues coupled in sequence with an isostere-modified IleΨ[(E)-CH=CH]Ala group attached to the amino terminus.
Last Modified28 October 2011
SubmitterSteve
DownloadsMolfile
FormulaC69H110N16O26
Net Charge0
Average Mass1579.725
Monoisotopic Mass1578.77772
SMILESCC[C@H](C)[C@H](N)/C=C/[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C69H110N16O26/c1-5-35(2)40(72)18-16-36(3)60(100)74-30-52(91)80-46(28-38-12-7-6-8-13-38)66(106)82-42(19-17-39(29-71)110-69-59(99)58(98)57(97)48(34-86)111-69)62(102)76-32-50(89)78-44(21-24-54(93)94)64(104)81-43(20-23-49(73)88)63(103)77-33-53(92)85-27-11-15-47(85)67(107)83-41(14-9-10-26-70)61(101)75-31-51(90)79-45(22-25-55(95)96)65(105)84-56(37(4)87)68(108)109/h6-8,12-13,16,18,35-37,39-48,56-59,69,86-87,97-99H,5,9-11,14-15,17,19-34,70-72H2,1-4H3,(H2,73,88)(H,74,100)(H,75,101)(H,76,102)(H,77,103)(H,78,89)(H,79,90)(H,80,91)(H,81,104)(H,82,106)(H,83,107)(H,84,105)(H,93,94)(H,95,96)(H,108,109)/b18-16+/t35-,36+,37+,39+,40+,41-,42-,43-,44-,45-,46-,47-,48+,56-,57-,58-,59+,69+/m0/s1
InChIKeyGHZCLQJFCQPYGD-YMSBAEHCSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
IleΨ[(E)-CH=CH]Ala-Gly-Phe-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr (CHEBI:63126) is a glycopeptide (CHEBI:24396)
IUPAC Name 
(2R,3E,5S,6S)-5-amino-2,6-dimethyloct-3-enoylglycyl-L-phenylalanyl-(5R)-5-(β-D-galactopyranosyloxy)-L-lysylglycyl-L-α-glutamyl-L-glutaminylglycyl-L-prolyl-L-lysylglycyl-L-α-glutamyl-L-threonine
Synonym  Source
IleΨ[(E)-CH=CH]AlaGlyPheLys(5-GalO)GlyGluGlnGlyProLysGlyGluThrChEBI
Citations