1.0 2011-09-21 01:52:36 UTC 2015-07-21 06:59:40 UTC FDB029249 Neuromedin N (1-4) Neuromedin N is a neuropeptide derived from the same precursor polypeptide as neurotensin, and with similar but subtly distinct expression and effects This structure shows the 1-4 fragment of neuromedin N [HMDB] Ile-Pro-Tyr-Ile C26H40N4O6 504.619 504.294785032 (2R,3R)-2-[(2S)-2-{[(2S)-1-[(2R,3R)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanamido]-3-methylpentanoic acid (2R,3R)-2-[(2S)-2-{[(2S)-1-[(2R,3R)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanamido]-3-methylpentanoic acid CC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@H]([C@H](C)CC)C(O)=O InChI=1S/C26H40N4O6/c1-5-15(3)21(27)25(34)30-13-7-8-20(30)24(33)28-19(14-17-9-11-18(31)12-10-17)23(32)29-22(26(35)36)16(4)6-2/h9-12,15-16,19-22,31H,5-8,13-14,27H2,1-4H3,(H,28,33)(H,29,32)(H,35,36)/t15-,16-,19+,20+,21-,22-/m1/s1 SKGLAZSLOGYCCA-PEFXOJROSA-N belongs to the class of organic compounds known as 2,3,4-saturated fatty acyl coas. These are acyl-CoAs carrying a 2,3,4-saturated fatty acyl chain. 2,3,4-saturated fatty acyl CoAs Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl thioesters Aromatic heteropolycyclic compounds 6-aminopurines Aminopyrimidines and derivatives Azacyclic compounds Beta amino acids and derivatives Carbonyl compounds Carbothioic S-esters Coenzyme A and derivatives Glycosylamines Heteroaromatic compounds Hydrocarbon derivatives Imidolactams Medium-chain fatty acyl CoAs Monoalkyl phosphates Monosaccharide phosphates N-acyl amines N-substituted imidazoles Organic oxides Organic pyrophosphates Organopnictogen compounds Oxacyclic compounds Pentose phosphates Primary amines Purine ribonucleoside diphosphates Ribonucleoside 3'-phosphates Secondary alcohols Secondary carboxylic acid amides Sulfenyl compounds Tetrahydrofurans Thioesters 6-aminopurine Alcohol Alkyl phosphate Amine Amino acid or derivatives Aminopyrimidine Aromatic heteropolycyclic compound Azacycle Azole Beta amino acid or derivatives Carbonyl group Carbothioic s-ester Carboxamide group Carboxylic acid derivative Coenzyme a or derivatives Fatty amide Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Imidazole Imidazopyrimidine Imidolactam Monoalkyl phosphate Monosaccharide Monosaccharide phosphate N-acyl-amine N-glycosyl compound N-substituted imidazole Organic nitrogen compound Organic oxide Organic oxygen compound Organic phosphoric acid derivative Organic pyrophosphate Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfur compound Oxacycle Pentose monosaccharide Pentose phosphate Pentose-5-phosphate Phosphoric acid ester Primary amine Purine Purine ribonucleoside 3',5'-bisphosphate Purine ribonucleoside bisphosphate Purine ribonucleoside diphosphate Pyrimidine Ribonucleoside 3'-phosphate Secondary alcohol Secondary carboxylic acid amide Sulfenyl compound Tetrahydrofuran Thiocarboxylic acid ester Thiocarboxylic acid or derivatives Fatty acyl CoAs Solid logp -0.33 ALOGPS logs -3.69 ALOGPS solubility 1.03e-01 g/l ALOGPS logp -0.16 ChemAxon pka_strongest_acidic 3.46 ChemAxon pka_strongest_basic 8.18 ChemAxon iupac (2R,3R)-2-[(2S)-2-{[(2S)-1-[(2R,3R)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanamido]-3-methylpentanoic acid ChemAxon average_mass 504.619 ChemAxon mono_mass 504.294785032 ChemAxon smiles CC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@H]([C@H](C)CC)C(O)=O ChemAxon formula C26H40N4O6 ChemAxon inchi InChI=1S/C26H40N4O6/c1-5-15(3)21(27)25(34)30-13-7-8-20(30)24(33)28-19(14-17-9-11-18(31)12-10-17)23(32)29-22(26(35)36)16(4)6-2/h9-12,15-16,19-22,31H,5-8,13-14,27H2,1-4H3,(H,28,33)(H,29,32)(H,35,36)/t15-,16-,19+,20+,21-,22-/m1/s1 ChemAxon inchikey SKGLAZSLOGYCCA-PEFXOJROSA-N ChemAxon polar_surface_area 162.06 ChemAxon refractivity 133.87 ChemAxon polarizability 53.82 ChemAxon rotatable_bond_count 12 ChemAxon acceptor_count 7 ChemAxon donor_count 5 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 24242 Specdb::CMs 40032 Specdb::NmrOneD 98518 Specdb::NmrOneD 98519 Specdb::NmrOneD 98520 Specdb::NmrOneD 98521 Specdb::NmrOneD 98522 Specdb::NmrOneD 98523 Specdb::NmrOneD 98524 Specdb::NmrOneD 98525 Specdb::NmrOneD 98526 Specdb::NmrOneD 98527 Specdb::NmrOneD 98528 Specdb::NmrOneD 98529 Specdb::NmrOneD 98530 Specdb::NmrOneD 98531 Specdb::NmrOneD 98532 Specdb::NmrOneD 98533 Specdb::NmrOneD 98534 Specdb::NmrOneD 98535 Specdb::NmrOneD 98536 Specdb::NmrOneD 98537 Specdb::MsMs 319684 Specdb::MsMs 319685 Specdb::MsMs 319686 Specdb::MsMs 366880 Specdb::MsMs 366881 Specdb::MsMs 366882 Specdb::MsMs 2781682 Specdb::MsMs 2781683 Specdb::MsMs 2781684 Specdb::MsMs 2926735 Specdb::MsMs 2926736 Specdb::MsMs 2926737 HMDB13021