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CHEBI:60230 - Ac-Asp-N6-(octanoyl)-KATIGFEVQEE

ChEBI IDCHEBI:60230
ChEBI NameAc-Asp-N6-(octanoyl)-KATIGFEVQEE
Stars
ASCII NameAc-Asp-N(6)-(octanoyl)-KATIGFEVQEE
DefinitionA mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising an octanoyl group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine.
Last Modified29 November 2010
Submitterzjosephs
DownloadsMolfile
FormulaC69H108N14O25
Net Charge0
Average Mass1533.696
Monoisotopic Mass1532.76100
SMILESCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(C)C)[C@@H](C)CC)[C@@H](C)O
InChIInChI=1S/C69H108N14O25/c1-9-11-12-13-17-23-50(87)71-32-19-18-22-42(76-65(103)48(34-55(95)96)74-40(8)85)60(98)73-38(6)59(97)83-58(39(7)84)68(106)82-57(37(5)10-2)66(104)72-35-51(88)75-47(33-41-20-15-14-16-21-41)64(102)78-45(26-30-53(91)92)63(101)81-56(36(3)4)67(105)79-43(24-28-49(70)86)61(99)77-44(25-29-52(89)90)62(100)80-46(69(107)108)27-31-54(93)94/h14-16,20-21,36-39,42-48,56-58,84H,9-13,17-19,22-35H2,1-8H3,(H2,70,86)(H,71,87)(H,72,104)(H,73,98)(H,74,85)(H,75,88)(H,76,103)(H,77,99)(H,78,102)(H,79,105)(H,80,100)(H,81,101)(H,82,106)(H,83,97)(H,89,90)(H,91,92)(H,93,94)(H,95,96)(H,107,108)/t37-,38-,39+,42-,43-,44-,45-,46-,47-,48-,56-,57-,58-/m0/s1
InChIKeyNOVDIIQTOPGDGR-AOSAJIOTSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Role:
mimotope  Any macromolecule whose structure mimics that of an epitope. When applied to immunisation, a mimotope induces the desired antibody specificities exclusively based on the principle of molecular mimicry.
ChEBI Ontology
Outgoing Relation(s)
Ac-Asp-N6-(octanoyl)-KATIGFEVQEE (CHEBI:60230) has role mimotope (CHEBI:60218)
Ac-Asp-N6-(octanoyl)-KATIGFEVQEE (CHEBI:60230) is a lipopeptide (CHEBI:46895)
Ac-Asp-N6-(octanoyl)-KATIGFEVQEE (CHEBI:60230) is a polypeptide (CHEBI:15841)
IUPAC Name 
N-acetyl-L-α-aspartyl-N6-octanoyl-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-α-glutamyl-L-valyl-L-glutaminyl-L-α-glutamyl-L-glutamic acid
Synonyms  Source
Ac-Asp-N6-(octanoyl)-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-GluChEBI
N-ethanoyl-L-α-aspartyl-N6-octanoyl-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-α-glutamyl-L-valyl-L-glutaminyl-L-α-glutamyl-L-glutamic acidChEBI
Citations