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CHEBI:147363 - neurotensin (1-12)(1+)

ChEBI IDCHEBI:147363
ChEBI Nameneurotensin (1-12)(1+)
Stars
DefinitionA peptide cation obtained from the deprotonation of the carboxy groups of L-α-glutamyl and L-isoleucine residues, and protonation of the side chains of L-lysyl and L-arginyl residues of neurotensin (1-12). It is the major species at pH 7.3.
Last Modified17 April 2020
SubmitterElisabeth Coudert
DownloadsMolfile
FormulaC72H111N20O19
Net Charge+1
Average Mass1560.801
Monoisotopic Mass1559.83289
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCC(=O)N1)C(=O)[O-]
InChIInChI=1S/C72H110N20O19/c1-5-39(4)58(70(110)111)90-65(105)51(36-41-19-23-43(94)24-20-41)89-67(107)54-16-11-33-92(54)69(109)48(14-9-31-80-72(77)78)84-59(99)44(13-8-30-79-71(75)76)83-66(106)53-15-10-32-91(53)68(108)47(12-6-7-29-73)85-64(104)52(37-55(74)95)88-61(101)46(26-28-57(97)98)82-63(103)50(35-40-17-21-42(93)22-18-40)87-62(102)49(34-38(2)3)86-60(100)45-25-27-56(96)81-45/h17-24,38-39,44-54,58,93-94H,5-16,25-37,73H2,1-4H3,(H2,74,95)(H,81,96)(H,82,103)(H,83,106)(H,84,99)(H,85,104)(H,86,100)(H,87,102)(H,88,101)(H,89,107)(H,90,105)(H,97,98)(H,110,111)(H4,75,76,79)(H4,77,78,80)/p+1/t39-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,58-/m0/s1
InChIKeyDJENXOAWLQVFNU-IWCUNIDFSA-O
Roles Classification
Biological Role:
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
ChEBI Ontology
Outgoing Relation(s)
neurotensin (1-12)(1+) (CHEBI:147363) has role human metabolite (CHEBI:77746)
neurotensin (1-12)(1+) (CHEBI:147363) is a peptide cation (CHEBI:60194)
neurotensin (1-12)(1+) (CHEBI:147363) is conjugate acid of neurotensin (1-12) (CHEBI:149495)
Incoming Relation(s)
neurotensin (1-12) (CHEBI:149495) is conjugate base of neurotensin (1-12)(1+) (CHEBI:147363)
IUPAC Name 
5-oxo-L-prolyl-L-leucyl-L-tyrosyl-5-oxidanidyl-5-oxidanylidene-L-norvalyl-L-asparaginyl-6-azaniumyl-L-norleucyl-L-prolyl-N5-[amino(iminio)methyl]-L-ornithyl-N5-[amino(iminio)methyl]-L-ornithyl-L-prolyl-N-[(1S,2S)-1-carboxylato-2-methylbutyl]-L-tyrosinamide
Synonyms  Source
L-pyroglutamyl-L-leucyl-L-tyrosyl-L-α-glutamyl-L-asparagyl-L-lysyl-L-prolyl-L-arginyl-L-arginyl-L-prolyl-L-tyrosyl-L-isoleucine(1+)SUBMITTER
Pyr-Leu-Tyr-Glu-Asn-Lys-Pro-Arg-Arg-Pro-Tyr-Ile(1+)SUBMITTER
UniProt Name  Source
neurotensin-(1-12)UniProt
Citations