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CHEBI:60236 - Ac-Asp-N6-[(2E)-3-(m-tolyl)prop-2-enoyl]-KATIGFEVQEE

ChEBI IDCHEBI:60236
ChEBI NameAc-Asp-N6-[(2E)-3-(m-tolyl)prop-2-enoyl]-KATIGFEVQEE
Stars
ASCII NameAc-Asp-N(6)-[(2E)-3-(m-tolyl)prop-2-enoyl]-KATIGFEVQEE
DefinitionA mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a [(2E)-3-(m-tolyl)prop-2-enoyl]- group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine.
Last Modified13 October 2017
Submitterzjosephs
DownloadsMolfile
FormulaC71H102N14O25
Net Charge0
Average Mass1551.670
Monoisotopic Mass1550.71405
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)/C=C/c1cccc(C)c1)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)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
InChIInChI=1S/C71H102N14O25/c1-9-38(5)59(84-70(108)60(40(7)86)85-61(99)39(6)75-62(100)44(78-67(105)50(34-57(97)98)76-41(8)87)20-13-14-31-73-52(89)27-21-43-19-15-16-37(4)32-43)68(106)74-35-53(90)77-49(33-42-17-11-10-12-18-42)66(104)80-47(24-29-55(93)94)65(103)83-58(36(2)3)69(107)81-45(22-26-51(72)88)63(101)79-46(23-28-54(91)92)64(102)82-48(71(109)110)25-30-56(95)96/h10-12,15-19,21,27,32,36,38-40,44-50,58-60,86H,9,13-14,20,22-26,28-31,33-35H2,1-8H3,(H2,72,88)(H,73,89)(H,74,106)(H,75,100)(H,76,87)(H,77,90)(H,78,105)(H,79,101)(H,80,104)(H,81,107)(H,82,102)(H,83,103)(H,84,108)(H,85,99)(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H,109,110)/b27-21+/t38-,39-,40+,44-,45-,46-,47-,48-,49-,50-,58-,59-,60-/m0/s1
InChIKeyQZABQVKFIGJTNN-QPHLZHCMSA-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-[(2E)-3-(m-tolyl)prop-2-enoyl]-KATIGFEVQEE (CHEBI:60236) has role mimotope (CHEBI:60218)
Ac-Asp-N6-[(2E)-3-(m-tolyl)prop-2-enoyl]-KATIGFEVQEE (CHEBI:60236) is a lipopeptide (CHEBI:46895)
Ac-Asp-N6-[(2E)-3-(m-tolyl)prop-2-enoyl]-KATIGFEVQEE (CHEBI:60236) is a polypeptide (CHEBI:15841)
IUPAC Name 
N-acetyl-L-α-aspartyl-N6-[(2E)-3-(3-methylphenyl)prop-2-enoyl]-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-[(2E)-3-(3-methylphenyl)prop-2-enoyl]-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-GluChEBI
N-ethanoyl-L-α-aspartyl-N6-[(2E)-3-(3-methylphenyl)prop-2-enoyl]-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-α-glutamyl-L-valyl-L-glutaminyl-L-α-glutamyl-L-glutamic acidChEBI
Citations