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Showing Compound Collagen (FDB009222)

Record Information
Version1.0
Creation date2010-04-08 22:08:28 UTC
Update date2018-05-28 23:21:52 UTC
Primary IDFDB009222
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCollagen
Description81081-59-6, also known as AT-CDOP, 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. Based on a literature review very few articles have been published on 81081-59-6.
CAS Number9007-34-5
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
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
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC36H60N10O11
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
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
Isomeric 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
Average Molecular Weight808.935
Monoisotopic Molecular Weight808.444302792
Classification
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
Ontology
OntologyNo ontology term
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, Positivesplash10-0005-0560031910-d032343d4cedc8e7bc982016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-3970010000-f0fa56028d35f8b2643e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006t-7951010000-58f03f34f656962d88d92016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0240050960-10e766b95d9b382e1b402016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01p5-0671164900-712bc67ef48cf4f50de92016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0097-5971325800-decbd775d62a5d3a8fe12016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000690-318c6204d6df1f91033c2021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-057m-2110001920-57a99f0c91e3bdf791772021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05gi-9610013000-55dd8ee8571cbb4f36fb2021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0000000190-5bd817be8884346ad58e2021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052e-3903521840-b47cdf4b45c23bbd535e2021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05o3-6796020030-f4e9b8aa0ac872f78c332021-10-21View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDC00211
Pubchem Compound ID133604
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID740
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