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CHEBI:133054 - [Hyp3]-bradykinin(2+)

ChEBI IDCHEBI:133054
ChEBI Name[Hyp3]-bradykinin(2+)
Stars
ASCII Name[Hyp(3)]-bradykinin(2+)
DefinitionA peptide cation obtained by deprotonation of the carboxy group and protonation of the amino and guanidino groups of [Hyp3]-bradykinin; major species at pH 7.3.
Last Modified17 August 2016
SubmitterSteve
DownloadsMolfile
FormulaC50H75N15O12
Net Charge+2
Average Mass1078.243
Monoisotopic Mass1077.57087
SMILESNC(=[NH2+])NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(=O)[O-]
InChIInChI=1S/C50H73N15O12/c51-32(15-7-19-56-49(52)53)45(73)64-22-10-18-38(64)47(75)65-27-31(67)25-39(65)43(71)58-26-40(68)59-34(23-29-11-3-1-4-12-29)41(69)62-36(28-66)46(74)63-21-9-17-37(63)44(72)61-35(24-30-13-5-2-6-14-30)42(70)60-33(48(76)77)16-8-20-57-50(54)55/h1-6,11-14,31-39,66-67H,7-10,15-28,51H2,(H,58,71)(H,59,68)(H,60,70)(H,61,72)(H,62,69)(H,76,77)(H4,52,53,56)(H4,54,55,57)/p+2/t31-,32+,33+,34+,35+,36+,37+,38+,39+/m1/s1
InChIKeyJXRLHZCEMXTCBN-DIBGMJQNSA-P
Roles Classification
Biological Roles:
bradykinin receptor agonist  An agonist that binds to and activates bradykinin receptors
human urinary metabolite  Any metabolite (endogenous or exogenous) found in human urine samples.
ChEBI Ontology
Outgoing Relation(s)
[Hyp3]-bradykinin(2+) (CHEBI:133054) has role bradykinin receptor agonist (CHEBI:77495)
[Hyp3]-bradykinin(2+) (CHEBI:133054) has role human urinary metabolite (CHEBI:84087)
[Hyp3]-bradykinin(2+) (CHEBI:133054) is a peptide cation (CHEBI:60194)
[Hyp3]-bradykinin(2+) (CHEBI:133054) is conjugate acid of [Hyp3]-bradykinin (CHEBI:133051)
Incoming Relation(s)
[Hyp3]-bradykinin (CHEBI:133051) is conjugate base of [Hyp3]-bradykinin(2+) (CHEBI:133054)
IUPAC Name 
1-[(2S)-2-azaniumyl-5-{[azaniumyl(imino)methyl]amino}pentanoyl]-L-prolyl-(4R)-4-hydroxy-L-prolylglycyl-L-phenylalanyl-L-seryl-L-prolyl-N-[(1S)-4-{[azaniumyl(imino)methyl]amino}-1-carboxylatobutyl]-L-phenylalaninamide
Synonyms  Source
bradykinin, hydroxy-pro(3)ChEBI
Arg-Pro-Hyp-Gly-Phe-Ser-Pro-Phe-Arg(2+)ChEBI
L-Arg-L-Pro-L-Hyp-Gly-L-Phe-L-Ser-L-Pro-L-Phe-L-Arg(2+)ChEBI