Leptin (CHEM028868)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 00:45:46 UTC
Update Date2016-11-09 01:18:46 UTC
Accession NumberCHEM028868
Identification
Common NameLeptin
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC87H138N22O28S2
Average Molecular Mass2004.310 g/mol
Monoisotopic Mass2002.949 g/mol
CAS Registry Number169494-85-3
IUPAC Name(3S)-3-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-[(2-{[(2S)-2-{[(2S)-2-amino-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}-1-hydroxyethylidene)amino]-1,3-dihydroxypropylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}-3-carboxy-1-hydroxypropylidene]amino}-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-3-{[(1S)-1-{[(2S)-1-[(2S)-2-[({[(1R)-1-carboxy-2-sulfanylethyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-C-hydroxycarbonimidoyl}-3-methylbutyl]-C-hydroxycarbonimidoyl}propanoic acid
Traditional Name(3S)-3-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-[(2-{[(2S)-2-{[(2S)-2-amino-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}-1-hydroxyethylidene)amino]-1,3-dihydroxypropylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}-3-carboxy-1-hydroxypropylidene]amino}-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-3-{[(1S)-1-{[(2S)-1-[(2S)-2-[({[(1R)-1-carboxy-2-sulfanylethyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-C-hydroxycarbonimidoyl}-3-methylbutyl]-C-hydroxycarbonimidoyl}propanoic acid
SMILES[H][C@](N)(CC(C)C)C(O)=N[C@@]([H])(CCC(O)=N)C(O)=NCC(O)=N[C@@]([H])(CO)C(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@@]([H])(CCC(O)=N)C(O)=N[C@@]([H])(CC(O)=O)C(O)=N[C@@]([H])(CCSC)C(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@@]([H])(CC1=CNC2=CC=CC=C12)C(O)=N[C@@]([H])(CCC(O)=N)C(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@@]([H])(CC(O)=O)C(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@@]([H])(CO)C(=O)N1CCC[C@@]1([H])C(O)=NCC(O)=N[C@@]([H])(CS)C(O)=O
InChI IdentifierInChI=1S/C87H138N22O28S2/c1-41(2)27-48(88)72(121)97-50(18-21-65(89)112)73(122)93-36-68(115)95-61(38-110)84(133)104-54(28-42(3)4)77(126)98-52(20-23-67(91)114)75(124)106-59(33-70(117)118)82(131)100-53(24-26-139-11)76(125)102-55(29-43(5)6)78(127)105-58(32-46-35-92-49-16-13-12-15-47(46)49)81(130)99-51(19-22-66(90)113)74(123)101-56(30-44(7)8)79(128)107-60(34-71(119)120)83(132)103-57(31-45(9)10)80(129)108-62(39-111)86(135)109-25-14-17-64(109)85(134)94-37-69(116)96-63(40-138)87(136)137/h12-13,15-16,35,41-45,48,50-64,92,110-111,138H,14,17-34,36-40,88H2,1-11H3,(H2,89,112)(H2,90,113)(H2,91,114)(H,93,122)(H,94,134)(H,95,115)(H,96,116)(H,97,121)(H,98,126)(H,99,130)(H,100,131)(H,101,123)(H,102,125)(H,103,132)(H,104,133)(H,105,127)(H,106,124)(H,107,128)(H,108,129)(H,117,118)(H,119,120)(H,136,137)/t48-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-/m0/s1
InChI KeyNRYBAZVQPHGZNS-ZSOCWYAHSA-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
  • Glutamine or derivatives
  • Leucine or derivatives
  • Aspartic acid or derivatives
  • Methionine or derivatives
  • Proline or derivatives
  • N-acyl-l-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-alpha-amino acid
  • Serine or derivatives
  • Cysteine or derivatives
  • Triptan
  • Alpha-amino acid amide
  • 3-alkylindole
  • Alpha-amino acid or derivatives
  • N-substituted-alpha-amino acid
  • Tricarboxylic acid or derivatives
  • Indole or derivatives
  • Indole
  • Pyrrolidine-2-carboxamide
  • Pyrrolidine carboxylic acid or derivatives
  • N-acylpyrrolidine
  • Fatty acyl
  • Benzenoid
  • Substituted pyrrole
  • N-acyl-amine
  • Fatty amide
  • Heteroaromatic compound
  • Tertiary carboxylic acid amide
  • Pyrrolidine
  • Pyrrole
  • Amino acid
  • Secondary carboxylic acid amide
  • Primary carboxylic acid amide
  • Carboxamide group
  • Amino acid or derivatives
  • Azacycle
  • Organoheterocyclic compound
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Carboxylic acid
  • Carboxylic acid derivative
  • Alkylthiol
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary amine
  • Primary alcohol
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Amine
  • Alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.072 g/LALOGPS
logP0.86ALOGPS
logP6.88ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)2.65ChemAxon
Physiological Charge-9ChemAxon
Hydrogen Acceptor Count48ChemAxon
Hydrogen Donor Count30ChemAxon
Polar Surface Area868.16 ŲChemAxon
Rotatable Bond Count65ChemAxon
Refractivity536.3 m³·mol⁻¹ChemAxon
Polarizability212.12 ųChemAxon
Number of Rings3ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f79-4010000109-6a5097947e563b9a40dfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-1001023049-9101b757169eeba12528Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0frl-6906101224-bfbdf986363174d38360Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0f89-2110001279-7457ef7a2924fd7fcdadSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01q9-0200100039-be17eab96e06029ddfa2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01qa-2904342312-f799ca74584a6709a018Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0303441
FooDB IDFDB013496
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID32819279
ChEBI IDNot Available
PubChem Compound ID90470904
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available