1.0 2016-10-03 18:23:38 UTC 2020-05-11 20:49:38 UTC BMDB0011728 BMDB11728 Bradykinin hydroxyproline 3-(L-4-Hydroxyproline)bradykinin 3-Hydroxy-pro-bradykinin Arg-3-hyp-bradykinin Arg-pro-hyp-gly-phe-ser-pro-phe-arg Bradykinin hydroxy-pro(3) Bradykinin, hydroxy-pro(3) Hydroxy-pro(3)-bradykinin Hydroxyproline(3)-bradykinin L-Arg-L-pro-L-hyp-gly-L-phe-L-ser-L-pro-L-phe-L-arg Arg-hyp(3)-bradykinin Bradykinin hydroxyproline 3-Hydroxyproline-bradykinin 3-L-(trans-4-Hydroxyproline)-bradykinin L-Arginyl-L-prolyl-(4R)-4-hydroxy-L-prolylglycyl-L-phenylalanyl-L-seryl-L-prolyl-L-phenylalanyl-L-arginine C50H73N15O12 1076.2079 1075.556312875 (2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-(2-{[(2S,4R)-1-[(2S)-1-[(2S)-2-amino-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidin-2-yl]formamido}acetamido)-3-phenylpropanamido]-3-hydroxypropanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanamido]-5-carbamimidamidopentanoic acid (2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-(2-{[(2S,4R)-1-[(2S)-1-[(2S)-2-amino-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidin-2-yl]formamido}acetamido)-3-phenylpropanamido]-3-hydroxypropanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanamido]-5-carbamimidamidopentanoic acid 37642-65-2 N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O InChI=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)/t31-,32+,33+,34+,35+,36+,37+,38+,39+/m1/s1 JXRLHZCEMXTCBN-DIBGMJQNSA-N belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Oligopeptides Alpha amino acid amides Amino acids Amphetamines and derivatives Azacyclic compounds Carbonyl compounds Carboximidamides Carboxylic acids Fatty amides Guanidines Hydrocarbon derivatives Monoalkylamines Monocarboxylic acids and derivatives N-acyl-L-alpha-amino acids N-acylpyrrolidines Organic oxides Organopnictogen compounds Phenylalanine and derivatives Primary alcohols Proline and derivatives Propargyl-type 1,3-dipolar organic compounds Pyrrolidinecarboxamides Secondary alcohols Secondary carboxylic acid amides Tertiary carboxylic acid amides Alcohol Alpha-amino acid amide Alpha-amino acid or derivatives Alpha-oligopeptide Amine Amino acid Amino acid or derivatives Amphetamine or derivatives Aromatic heteromonocyclic compound Azacycle Benzenoid Carbonyl group Carboxamide group Carboximidamide Carboxylic acid Fatty acyl Fatty amide Guanidine Hydrocarbon derivative Monocarboxylic acid or derivatives Monocyclic benzene moiety N-acyl-alpha amino acid or derivatives N-acyl-alpha-amino acid N-acyl-l-alpha-amino acid N-acylpyrrolidine N-substituted-alpha-amino acid Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Phenylalanine or derivatives Primary alcohol Primary aliphatic amine Primary amine Proline or derivatives Propargyl-type 1,3-dipolar organic compound Pyrrolidine Pyrrolidine carboxylic acid or derivatives Pyrrolidine-2-carboxamide Secondary alcohol Secondary carboxylic acid amide Tertiary carboxylic acid amide Aromatic heteromonocyclic compounds Solid logp -2.56 ALOGPS logs -4.09 ALOGPS logp -7.9 ChemAxon pka_strongest_acidic -1 ChemAxon pka_strongest_basic 12.34 ChemAxon iupac (2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-(2-{[(2S,4R)-1-[(2S)-1-[(2S)-2-amino-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidin-2-yl]formamido}acetamido)-3-phenylpropanamido]-3-hydroxypropanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanamido]-5-carbamimidamidopentanoic acid ChemAxon average_mass 1076.2079 ChemAxon mono_mass 1075.556312875 ChemAxon smiles N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O ChemAxon formula C50H73N15O12 ChemAxon inchi InChI=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)/t31-,32+,33+,34+,35+,36+,37+,38+,39+/m1/s1 ChemAxon inchikey JXRLHZCEMXTCBN-DIBGMJQNSA-N ChemAxon polar_surface_area 434.01 ChemAxon refractivity 296.4 ChemAxon polarizability 111.32 ChemAxon rotatable_bond_count 27 ChemAxon acceptor_count 19 ChemAxon donor_count 15 ChemAxon physiological_charge 2 ChemAxon formal_charge 0 ChemAxon number_of_rings 5 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 298162 Specdb::MsMs 298163 Specdb::MsMs 298164 Specdb::MsMs 339880 Specdb::MsMs 339881 Specdb::MsMs 339882 Specdb::MsMs 2682861 Specdb::MsMs 2682862 Specdb::MsMs 2682863 Specdb::MsMs 3022506 Specdb::MsMs 3022507 Specdb::MsMs 3022508 Specdb::NmrOneD 94232 Specdb::NmrOneD 94233 Specdb::NmrOneD 94234 Specdb::NmrOneD 94235 Specdb::NmrOneD 94236 Specdb::NmrOneD 94237 Specdb::NmrOneD 94238 Specdb::NmrOneD 94239 Specdb::NmrOneD 94240 Specdb::NmrOneD 94241 Specdb::NmrOneD 94242 Specdb::NmrOneD 94243 Specdb::NmrOneD 94244 Specdb::NmrOneD 94245 Specdb::NmrOneD 94246 Specdb::NmrOneD 94247 Specdb::NmrOneD 94248 Specdb::NmrOneD 94249 Specdb::NmrOneD 94250 Specdb::NmrOneD 94251 Prostate Tissue Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 FDB028409 148618 169947 133051