CHEBI:132988 - bradykinin(2+)

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name bradykinin(2+)
ChEBI ID CHEBI:132988
Definition A peptide cation obtained by deprotonation of the carboxy group and protonation of the amino and guanidino groups of bradykinin; major species at pH 7.3.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C50H75N15O11
Net Charge +2
Average Mass 1062.226
Monoisotopic Mass 1061.57595
InChI InChI=1S/C50H73N15O11/c51-32(16-7-21-56-49(52)53)45(72)65-25-11-20-39(65)47(74)64-24-9-18-37(64)43(70)58-28-40(67)59-34(26-30-12-3-1-4-13-30)41(68)62-36(29-66)46(73)63-23-10-19-38(63)44(71)61-35(27-31-14-5-2-6-15-31)42(69)60-33(48(75)76)17-8-22-57-50(54)55/h1-6,12-15,32-39,66H,7-11,16-29,51H2,(H,58,70)(H,59,67)(H,60,69)(H,61,71)(H,62,68)(H,75,76)(H4,52,53,56)(H4,54,55,57)/p+2/t32-,33-,34-,35-,36-,37-,38-,39-/m0/s1
InChIKey QXZGBUJJYSLZLT-FDISYFBBSA-P
SMILES C(=[NH2+])(NCCC[C@@H](C(=O)N1[C@H](C(N2[C@H](C(=O)NCC(N[C@H](C(N[C@H](C(=O)N3[C@H](C(=O)N[C@H](C(N[C@H](C([O-])=O)CCCNC(=[NH2+])N)=O)CC=4C=CC=CC4)CCC3)CO)=O)CC=5C=CC=CC5)=O)CCC2)=O)CCC1)[NH3+])N
ChEBI Ontology
Outgoing bradykinin(2+) (CHEBI:132988) is a peptide cation (CHEBI:60194)
bradykinin(2+) (CHEBI:132988) is conjugate acid of bradykinin (CHEBI:3165)
Incoming bradykinin (CHEBI:3165) is conjugate base of bradykinin(2+) (CHEBI:132988)
IUPAC Names
1-[(2S)-2-azaniumyl-5-carbamimidamidopentanoyl]-L-prolyl-L-prolylglycyl-L-phenylalanyl-L-seryl-L-prolyl-N-[(1S)-4-carbamimidamido-1-carboxylatobutyl]-L-phenylalaninamide
1-[(2S)-2-azaniumyl-5-{[azaniumyl(imino)methyl]amino}pentanoyl]-L-prolyl-L-prolylglycyl-L-phenylalanyl-L-seryl-L-prolyl-N-[(1S)-4-{[azaniumyl(imino)methyl]amino}-1-carboxylatobutyl]-L-phenylalaninamide
Synonym Source
bradykinin UniProt
Last Modified
26 February 2024