1.0 2011-09-21 01:51:45 UTC 2015-07-21 06:59:39 UTC FDB029200 Apelin-13 Apelin also known as APLN is a peptide which in humans is encoded by the APLN gene.[ Apelin is the endogenous ligand for the G-protein-coupled APJ receptor that is expressed at the surface of some cell types.[7] It is widely expressed in various organs such as the heart, lung, kidney, liver, adipose tissue, gastrointestinal tract, brain, adrenal glands, endothelium, and human plasma. [HMDB] prepro-65-77-apelin C69H111N23O16S 1550.829 1549.829985309 (2R)-2-{[(2S)-1-[(2R)-2-{[(2R)-1-{2-[(2R)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2R)-1-[(2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-5-[(diaminomethylidene)amino]pentanoyl]pyrrolidin-2-yl]formamido}-5-[(diaminomethylidene)amino]pentanamido]-4-methylpentanamido]-3-hydroxypropanamido]-3-(1H-imidazol-5-yl)propanamido]hexanamido]acetyl}pyrrolidin-2-yl]formamido}-4-(methylsulfanyl)butanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanoic acid (2R)-2-{[(2S)-1-[(2R)-2-{[(2R)-1-{2-[(2R)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2R)-1-[(2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-5-[(diaminomethylidene)amino]pentanoyl]pyrrolidin-2-yl]formamido}-5-[(diaminomethylidene)amino]pentanamido]-4-methylpentanamido]-3-hydroxypropanamido]-3-(3H-imidazol-4-yl)propanamido]hexanamido]acetyl}pyrrolidin-2-yl]formamido}-4-(methylsulfanyl)butanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanoic acid CSCC[C@@H](NC(=O)[C@H]1CCCN1C(=O)CNC(=O)[C@@H](CCCCN)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC1=CC=CC=C1)C(O)=O InChI=1S/C69H111N23O16S/c1-39(2)32-47(86-58(98)44(17-9-26-78-68(73)74)83-63(103)52-20-12-29-91(52)65(105)45(18-10-27-79-69(75)76)84-56(96)42(71)22-23-54(72)94)59(99)89-50(37-93)61(101)87-48(34-41-35-77-38-81-41)60(100)82-43(16-7-8-25-70)57(97)80-36-55(95)90-28-11-19-51(90)62(102)85-46(24-31-109-3)66(106)92-30-13-21-53(92)64(104)88-49(67(107)108)33-40-14-5-4-6-15-40/h4-6,14-15,35,38-39,42-53,93H,7-13,16-34,36-37,70-71H2,1-3H3,(H2,72,94)(H,77,81)(H,80,97)(H,82,100)(H,83,103)(H,84,96)(H,85,102)(H,86,98)(H,87,101)(H,88,104)(H,89,99)(H,107,108)(H4,73,74,78)(H4,75,76,79)/t42-,43+,44-,45-,46+,47-,48-,49+,50-,51+,52+,53-/m0/s1 XXCCRHIAIBQDPX-YHQCEEEXSA-N belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Polypeptides Organic compounds Organic Polymers Polypeptides Aromatic heteromonocyclic compounds Alpha amino acid amides Amino acids Amphetamines and derivatives Azacyclic compounds Carbonyl compounds Carboximidamides Carboxylic acids Dialkylthioethers Glutamine and derivatives Guanidines Heteroaromatic compounds Histidine and derivatives Hydrocarbon derivatives Imidazolyl carboxylic acids and derivatives Leucine and derivatives Methionine and derivatives Monoalkylamines Monocarboxylic acids and derivatives N-acyl amines N-acyl-alpha amino acids N-acylpyrrolidines Organic oxides Organopnictogen compounds Peptides Phenylalanine and derivatives Phenylpropanoic acids Primary alcohols Primary carboxylic acid amides Proline and derivatives Propargyl-type 1,3-dipolar organic compounds Pyrrolidinecarboxamides Secondary carboxylic acid amides Serine and derivatives Sulfenyl compounds Tertiary carboxylic acid amides 3-phenylpropanoic-acid Alcohol Alpha peptide Alpha-amino acid amide Alpha-amino acid or derivatives Amine Amino acid Amino acid or derivatives Amphetamine or derivatives Aromatic heteromonocyclic compound Azacycle Azole Benzenoid Carbonyl group Carboxamide group Carboximidamide Carboxylic acid Carboxylic acid derivative Dialkylthioether Fatty acyl Fatty amide Glutamine or derivatives Guanidine Heteroaromatic compound Histidine or derivatives Hydrocarbon derivative Imidazole Imidazolyl carboxylic acid derivative Leucine or derivatives Methionine or derivatives Monocarboxylic acid or derivatives Monocyclic benzene moiety N-acyl-alpha amino acid or derivatives N-acyl-alpha-amino acid N-acyl-amine 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 Organosulfur compound Phenylalanine or derivatives Polypeptide Primary alcohol Primary aliphatic amine Primary amine Primary carboxylic acid amide Proline or derivatives Propargyl-type 1,3-dipolar organic compound Pyrrolidine Pyrrolidine carboxylic acid or derivatives Pyrrolidine-2-carboxamide Secondary carboxylic acid amide Serine or derivatives Sulfenyl compound Tertiary carboxylic acid amide Thioether Solid logp -1.86 ALOGPS logs -4.25 ALOGPS solubility 8.73e-02 g/l ALOGPS logp -10 ChemAxon pka_strongest_acidic 3.46 ChemAxon pka_strongest_basic 11.12 ChemAxon iupac (2R)-2-{[(2S)-1-[(2R)-2-{[(2R)-1-{2-[(2R)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2R)-1-[(2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-5-[(diaminomethylidene)amino]pentanoyl]pyrrolidin-2-yl]formamido}-5-[(diaminomethylidene)amino]pentanamido]-4-methylpentanamido]-3-hydroxypropanamido]-3-(1H-imidazol-5-yl)propanamido]hexanamido]acetyl}pyrrolidin-2-yl]formamido}-4-(methylsulfanyl)butanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanoic acid ChemAxon average_mass 1550.829 ChemAxon mono_mass 1549.829985309 ChemAxon smiles CSCC[C@@H](NC(=O)[C@H]1CCCN1C(=O)CNC(=O)[C@@H](CCCCN)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC1=CC=CC=C1)C(O)=O ChemAxon formula C69H111N23O16S ChemAxon inchi InChI=1S/C69H111N23O16S/c1-39(2)32-47(86-58(98)44(17-9-26-78-68(73)74)83-63(103)52-20-12-29-91(52)65(105)45(18-10-27-79-69(75)76)84-56(96)42(71)22-23-54(72)94)59(99)89-50(37-93)61(101)87-48(34-41-35-77-38-81-41)60(100)82-43(16-7-8-25-70)57(97)80-36-55(95)90-28-11-19-51(90)62(102)85-46(24-31-109-3)66(106)92-30-13-21-53(92)64(104)88-49(67(107)108)33-40-14-5-4-6-15-40/h4-6,14-15,35,38-39,42-53,93H,7-13,16-34,36-37,70-71H2,1-3H3,(H2,72,94)(H,77,81)(H,80,97)(H,82,100)(H,83,103)(H,84,96)(H,85,102)(H,86,98)(H,87,101)(H,88,104)(H,89,99)(H,107,108)(H4,73,74,78)(H4,75,76,79)/t42-,43+,44-,45-,46+,47-,48-,49+,50-,51+,52+,53-/m0/s1 ChemAxon inchikey XXCCRHIAIBQDPX-YHQCEEEXSA-N ChemAxon polar_surface_area 632.97 ChemAxon refractivity 397.32 ChemAxon polarizability 161.89 ChemAxon rotatable_bond_count 47 ChemAxon acceptor_count 25 ChemAxon donor_count 19 ChemAxon physiological_charge 4 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 291253 Specdb::MsMs 291254 Specdb::MsMs 291255 Specdb::MsMs 331114 Specdb::MsMs 331115 Specdb::MsMs 331116 Specdb::MsMs 2471634 Specdb::MsMs 2471635 Specdb::MsMs 2471636 Specdb::MsMs 2494262 Specdb::MsMs 2494263 Specdb::MsMs 2494264 Specdb::NmrOneD 97958 Specdb::NmrOneD 97959 Specdb::NmrOneD 97960 Specdb::NmrOneD 97961 Specdb::NmrOneD 97962 Specdb::NmrOneD 97963 Specdb::NmrOneD 97964 Specdb::NmrOneD 97965 Specdb::NmrOneD 97966 Specdb::NmrOneD 97967 Specdb::NmrOneD 97968 Specdb::NmrOneD 97969 Specdb::NmrOneD 97970 Specdb::NmrOneD 97971 Specdb::NmrOneD 97972 Specdb::NmrOneD 97973 Specdb::NmrOneD 97974 Specdb::NmrOneD 97975 Specdb::NmrOneD 97976 Specdb::NmrOneD 97977 HMDB12894 #<Reference:0x000055ce2eae85d8> #<Reference:0x000055ce2eae8308>