Record Information
Version1.0
Creation date2011-09-21 01:51:45 UTC
Update date2015-07-21 06:59:39 UTC
Primary IDFDB029200
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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.
CAS NumberNot Available
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.087 g/LALOGPS
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
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC69H111N23O16S
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
InChI IdentifierInChI=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
Isomeric SMILESCSCC[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
Average Molecular Weight1550.829
Monoisotopic Molecular Weight1549.829985309
Classification
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
Disposition

Source:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f89-2200090000-082156889447f33459082017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f89-6922250020-31ec08ecb438cf19de982017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0v6u-9532200100-d80feb4bb0cf4ac7c7802017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-06rj-3000890000-634f1d2b6dfd4644a8f32017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052k-9111640010-6124249b3e3cf13ec4812017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0005-9202130011-7991b2aee185e1378dc92017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000e-2010290001-8373f6245c7079b92dcb2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01qd-5340491011-d9cf06507982d17caf9c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ufv-7802897263-f8e7ae4bd59f9f44cf982021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ue9-2011290011-fc0883ce78584d8790192021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-2201091014-b2a33a4f2a10a06cda532021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03y0-9017072011-c67d52f4022ac3126ab92021-09-22View Spectrum
NMRNot Available
ChemSpider ID30776660
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID53481538
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB12894
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference