1.0 2011-09-21 01:52:39 UTC 2015-07-21 06:59:40 UTC FDB029252 Neurotensin 11-13 Neurotensin is a 13 amino acid neuropeptide that is implicated in the regulation of luteinizing hormone and prolactin release and has significant interaction with the dopaminergic system. Neurotensin was first isolated from extracts of bovine hypothalamus based on its ability to cause a visible vasodilation in the exposed cutaneous regions of anesthetized rats This structure shows the 11-13 fragment of neurotensin [HMDB] neurotensin (11-13) neurotensin fragment 11-13 Tyr-Ile-Leu C21H33N3O5 407.5038 407.242021181 (2R)-2-[(2S)-2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-4-methylpentanoic acid (2R)-2-[(2S)-2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-4-methylpentanoic acid CCC(C)[C@H](NC(=O)[C@H](N)CC1=CC=C(O)C=C1)C(=O)N[C@H](CC(C)C)C(O)=O InChI=1S/C21H33N3O5/c1-5-13(4)18(20(27)23-17(21(28)29)10-12(2)3)24-19(26)16(22)11-14-6-8-15(25)9-7-14/h6-9,12-13,16-18,25H,5,10-11,22H2,1-4H3,(H,23,27)(H,24,26)(H,28,29)/t13?,16-,17-,18+/m1/s1 HVPPEXXUDXAPOM-WOFBESPQSA-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. Oligopeptides Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aromatic heteromonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids Alpha amino acid amides Amino acids Amphetamines and derivatives Azacyclic compounds Carbonyl compounds Carboxylic acids Fatty amides Hydrocarbon derivatives Isoleucine and derivatives Monoalkylamines Monocarboxylic acids and derivatives N-acyl-alpha amino acids N-acylpyrrolidines Organic oxides Organopnictogen compounds Phenylalanine and derivatives Proline and derivatives Pyrrolidinecarboxamides Secondary carboxylic acid amides Tertiary carboxylic acid amides Tyrosine and derivatives 1-hydroxy-2-unsubstituted benzenoid 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 Carboxylic acid Fatty acyl Fatty amide Hydrocarbon derivative Isoleucine or derivatives Monocarboxylic acid or derivatives Monocyclic benzene moiety N-acyl-alpha amino acid or derivatives N-acyl-alpha-amino acid N-acylpyrrolidine N-substituted-alpha-amino acid Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Phenol Phenylalanine or derivatives Primary aliphatic amine Primary amine Proline or derivatives Pyrrolidine Pyrrolidine carboxylic acid or derivatives Pyrrolidine-2-carboxamide Secondary carboxylic acid amide Tertiary carboxylic acid amide Tyrosine or derivatives Solid logp -0.31 ALOGPS logs -3.78 ALOGPS solubility 6.82e-02 g/l ALOGPS logp 0.025 ChemAxon pka_strongest_acidic 3.89 ChemAxon pka_strongest_basic 7.73 ChemAxon iupac (2R)-2-[(2S)-2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-4-methylpentanoic acid ChemAxon average_mass 407.5038 ChemAxon mono_mass 407.242021181 ChemAxon smiles CCC(C)[C@H](NC(=O)[C@H](N)CC1=CC=C(O)C=C1)C(=O)N[C@H](CC(C)C)C(O)=O ChemAxon formula C21H33N3O5 ChemAxon inchi InChI=1S/C21H33N3O5/c1-5-13(4)18(20(27)23-17(21(28)29)10-12(2)3)24-19(26)16(22)11-14-6-8-15(25)9-7-14/h6-9,12-13,16-18,25H,5,10-11,22H2,1-4H3,(H,23,27)(H,24,26)(H,28,29)/t13?,16-,17-,18+/m1/s1 ChemAxon inchikey HVPPEXXUDXAPOM-WOFBESPQSA-N ChemAxon polar_surface_area 141.75 ChemAxon refractivity 108.96 ChemAxon polarizability 44.12 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 6 ChemAxon donor_count 5 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 98558 Specdb::NmrOneD 98559 Specdb::NmrOneD 98560 Specdb::NmrOneD 98561 Specdb::NmrOneD 98562 Specdb::NmrOneD 98563 Specdb::NmrOneD 98564 Specdb::NmrOneD 98565 Specdb::NmrOneD 98566 Specdb::NmrOneD 98567 Specdb::NmrOneD 98568 Specdb::NmrOneD 98569 Specdb::NmrOneD 98570 Specdb::NmrOneD 98571 Specdb::NmrOneD 98572 Specdb::NmrOneD 98573 Specdb::NmrOneD 98574 Specdb::NmrOneD 98575 Specdb::NmrOneD 98576 Specdb::NmrOneD 98577 Specdb::CMs 20442 Specdb::CMs 40034 Specdb::CMs 131480 Specdb::CMs 139214 Specdb::MsMs 311518 Specdb::MsMs 311519 Specdb::MsMs 311520 Specdb::MsMs 356539 Specdb::MsMs 356540 Specdb::MsMs 356541 Specdb::MsMs 2716491 Specdb::MsMs 2716492 Specdb::MsMs 2716493 Specdb::MsMs 2962419 Specdb::MsMs 2962420 Specdb::MsMs 2962421 HMDB13024 #<Reference:0x000055ce3321c490>