COLLAGEN (CHEM005202)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 01:59:11 UTC
Update Date2016-11-09 01:09:30 UTC
Accession NumberCHEM005202
Identification
Common NameCOLLAGEN
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
AT-CDOPMeSH
Lys-pro-gly-glu-pro-gly-pro-lysMeSH
Collagen-derived octapeptideMeSH
Lysyl-prolyl-glycyl-glutamyl-prolyl-glycyl-prolyl-lysineMeSH
Chemical FormulaC36H60N10O11
Average Molecular Mass808.935 g/mol
Monoisotopic Mass808.444 g/mol
CAS Registry Number9007-34-5
IUPAC Name(2S)-6-amino-2-({[(2S)-1-[2-({[(2S)-1-[(2S)-4-carboxy-2-{[2-({[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxyethylidene]amino}butanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)acetyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)hexanoic acid
Traditional Name(2S)-6-amino-2-({[(2S)-1-[2-({[(2S)-1-[(2S)-4-carboxy-2-{[2-({[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxyethylidene]amino}butanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)acetyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)hexanoic acid
SMILES[H][C@](N)(CCCCN)C(=O)N1CCC[C@@]1([H])C(O)=NCC(O)=N[C@@]([H])(CCC(O)=O)C(=O)N1CCC[C@@]1([H])C(O)=NCC(=O)N1CCC[C@@]1([H])C(O)=N[C@@]([H])(CCCCN)C(O)=O
InChI IdentifierInChI=1S/C36H60N10O11/c37-15-3-1-8-22(39)34(54)45-18-6-10-25(45)31(51)40-20-28(47)42-23(13-14-30(49)50)35(55)46-19-7-11-26(46)32(52)41-21-29(48)44-17-5-12-27(44)33(53)43-24(36(56)57)9-2-4-16-38/h22-27H,1-21,37-39H2,(H,40,51)(H,41,52)(H,42,47)(H,43,53)(H,49,50)(H,56,57)/t22-,23-,24-,25-,26-,27-/m0/s1
InChI KeyZABMJSAHPWHMNM-QCOJBMJGSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentOligopeptides
Alternative Parents
Substituents
  • Alpha-oligopeptide
  • Proline or derivatives
  • N-acyl-l-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-alpha-amino acid
  • Alpha-amino acid amide
  • Alpha-amino acid or derivatives
  • N-substituted-alpha-amino acid
  • Medium-chain fatty acid
  • Pyrrolidine-2-carboxamide
  • Pyrrolidine carboxylic acid or derivatives
  • N-acylpyrrolidine
  • Heterocyclic fatty acid
  • Amino fatty acid
  • Fatty acyl
  • Fatty acid
  • Dicarboxylic acid or derivatives
  • Tertiary carboxylic acid amide
  • Pyrrolidine
  • Amino acid
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Amino acid or derivatives
  • Azacycle
  • Organoheterocyclic compound
  • Carboxylic acid
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Amine
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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 Solubility0.088 g/LALOGPS
logP-2.3ALOGPS
logP-7ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)3.07ChemAxon
pKa (Strongest Basic)10.51ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area343.95 ŲChemAxon
Rotatable Bond Count23ChemAxon
Refractivity203.16 m³·mol⁻¹ChemAxon
Polarizability84.73 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, Positivesplash10-0005-0560031910-d032343d4cedc8e7bc98Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-3970010000-f0fa56028d35f8b2643eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006t-7951010000-58f03f34f656962d88d9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0240050960-10e766b95d9b382e1b40Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01p5-0671164900-712bc67ef48cf4f50de9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0097-5971325800-decbd775d62a5d3a8fe1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000690-318c6204d6df1f91033cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-057m-2110001920-57a99f0c91e3bdf79177Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05gi-9610013000-55dd8ee8571cbb4f36fbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0000000190-5bd817be8884346ad58eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052e-3903521840-b47cdf4b45c23bbd535eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05o3-6796020030-f4e9b8aa0ac872f78c33Spectrum
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 IDHMDB0303213
FooDB IDFDB009222
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID117855
ChEBI IDNot Available
PubChem Compound ID133604
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available