Showing metabocard for Apelin-13 (BMDB0095965)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-10 16:58:57 UTC
Update Date2020-04-22 18:55:13 UTC
BMDB IDBMDB0095965
Secondary Accession Numbers
  • BMDB95965
Metabolite Identification
Common NameApelin-13
DescriptionApelin-13, also known as apelin-13 peptide, belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Based on a literature review a significant number of articles have been published on Apelin-13.
Structure
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MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Apelin-13 peptideMeSH
prepro-65-77-ApelinHMDB
(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-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}-5-carbamimidamidopentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-5-carbamimidamido-1-hydroxypentylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1,3-dihydroxypropylidene]amino}-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}-1-hydroxyhexylidene]amino}acetyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-4-(methylsulfanyl)butanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-3-phenylpropanoateGenerator
(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-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}-5-carbamimidamidopentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-5-carbamimidamido-1-hydroxypentylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1,3-dihydroxypropylidene]amino}-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}-1-hydroxyhexylidene]amino}acetyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-4-(methylsulphanyl)butanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-3-phenylpropanoateGenerator
(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-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}-5-carbamimidamidopentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-5-carbamimidamido-1-hydroxypentylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1,3-dihydroxypropylidene]amino}-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}-1-hydroxyhexylidene]amino}acetyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-4-(methylsulphanyl)butanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-3-phenylpropanoic acidGenerator
Apelin-13MeSH
Chemical FormulaC69H111N23O16S
Average Molecular Weight1550.829
Monoisotopic Molecular Weight1549.829985309
IUPAC Name(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
Traditional Name(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
CAS Registry NumberNot Available
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
InChI Identifier
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
InChI KeyXXCCRHIAIBQDPX-YHQCEEEXSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues.
KingdomOrganic compounds
Super ClassOrganic Polymers
ClassPolypeptides
Sub ClassNot Available
Direct ParentPolypeptides
Alternative Parents
Substituents
  • Polypeptide
  • Alpha peptide
  • Phenylalanine or derivatives
  • Histidine or derivatives
  • Glutamine or derivatives
  • Methionine or derivatives
  • Leucine or derivatives
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-alpha-amino acid
  • Proline or derivatives
  • Serine or derivatives
  • Alpha-amino acid amide
  • 3-phenylpropanoic-acid
  • Amphetamine or derivatives
  • Alpha-amino acid or derivatives
  • N-substituted-alpha-amino acid
  • N-acylpyrrolidine
  • Pyrrolidine carboxylic acid or derivatives
  • Pyrrolidine-2-carboxamide
  • Imidazolyl carboxylic acid derivative
  • Benzenoid
  • Fatty acyl
  • Fatty amide
  • Monocyclic benzene moiety
  • N-acyl-amine
  • Azole
  • Pyrrolidine
  • Tertiary carboxylic acid amide
  • Heteroaromatic compound
  • Imidazole
  • Amino acid or derivatives
  • Amino acid
  • Carboxamide group
  • Guanidine
  • Secondary carboxylic acid amide
  • Primary carboxylic acid amide
  • Thioether
  • Carboxylic acid derivative
  • Carboxylic acid
  • Azacycle
  • Organoheterocyclic compound
  • Dialkylthioether
  • Monocarboxylic acid or derivatives
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Sulfenyl compound
  • Carboximidamide
  • Amine
  • Primary alcohol
  • Primary amine
  • Organic oxygen compound
  • Organopnictogen compound
  • Alcohol
  • Organosulfur compound
  • Primary aliphatic amine
  • Organic oxide
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organonitrogen compound
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-1.9ALOGPS
logP-10ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)3.46ChemAxon
pKa (Strongest Basic)11.12ChemAxon
Physiological Charge4ChemAxon
Hydrogen Acceptor Count25ChemAxon
Hydrogen Donor Count19ChemAxon
Polar Surface Area632.97 ŲChemAxon
Rotatable Bond Count47ChemAxon
Refractivity397.32 m³·mol⁻¹ChemAxon
Polarizability161.89 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0012894
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB029200
KNApSAcK IDNot Available
Chemspider ID30776660
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53481538
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available