Conglutinin (CHEM028509)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 00:30:36 UTC
Update Date2016-11-09 01:18:42 UTC
Accession NumberCHEM028509
Identification
Common NameConglutinin
ClassSmall Molecule
DescriptionIsolated from bovine serum. Ca2(+)-dependent lectin Conglutinin is a collectin protein. Conglutinin is found in animal foods.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC38H65N9O9
Average Molecular Mass791.978 g/mol
Monoisotopic Mass791.491 g/mol
CAS Registry Number170834-56-7
IUPAC Name2-formamido-3-methyl-N-[20-methyl-3,16-bis(2-methylpropyl)-2,5,12,15,18,22-hexaoxo-13-(propan-2-yl)-21-oxa-1,4,10,11,14,17,27-heptaazatricyclo[21.4.0.0⁶,¹¹]heptacosan-19-yl]pentanamide
Traditional NameN-[13-isopropyl-20-methyl-3,16-bis(2-methylpropyl)-2,5,12,15,18,22-hexaoxo-21-oxa-1,4,10,11,14,17,27-heptaazatricyclo[21.4.0.0⁶,¹¹]heptacosan-19-yl]-2-formamido-3-methylpentanamide
SMILESCCC(C)C(NC=O)C(=O)NC1C(C)OC(=O)C2CCCNN2C(=O)C(CC(C)C)NC(=O)C2CCCNN2C(=O)C(NC(=O)C(CC(C)C)NC1=O)C(C)C
InChI IdentifierInChI=1S/C38H65N9O9/c1-10-23(8)30(39-19-48)34(51)45-31-24(9)56-38(55)28-14-12-16-41-47(28)36(53)26(18-21(4)5)43-33(50)27-13-11-15-40-46(27)37(54)29(22(6)7)44-32(49)25(17-20(2)3)42-35(31)52/h19-31,40-41H,10-18H2,1-9H3,(H,39,48)(H,42,52)(H,43,50)(H,44,49)(H,45,51)
InChI KeyQCUFYOBGGZSFHY-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassPeptidomimetics
Sub ClassDepsipeptides
Direct ParentCyclic depsipeptides
Alternative Parents
Substituents
  • Cyclic depsipeptide
  • Isoleucine or derivatives
  • Macrolide lactam
  • Alpha-amino acid ester
  • Macrolactam
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • N-formyl-alpha amino acid or derivatives
  • N-formyl-alpha-amino acid
  • N-substituted-alpha-amino acid
  • Alpha-amino acid or derivatives
  • N-acyl-amine
  • Fatty acyl
  • 1,2-diazinane
  • Fatty amide
  • Secondary carboxylic acid amide
  • Carboxylic acid hydrazide
  • Lactam
  • Carboxylic acid ester
  • Carboxamide group
  • Lactone
  • Carboxylic acid derivative
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxygen compound
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic 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 Solubility0.3 g/LALOGPS
logP0.81ALOGPS
logP0.69ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)11.57ChemAxon
pKa (Strongest Basic)4.34ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area236.48 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity224.85 m³·mol⁻¹ChemAxon
Polarizability85.4 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, Positivesplash10-03fr-1976246800-3d14c2570c63b98b6a5eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01ot-3710109300-aead2a1efa16b71fa1aeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-1922110000-6677bcb19bd2698c1e8eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-06tb-5936322100-8dcd2a7e166835574a63Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03fr-5972333400-5789b7ad901f35cdbb76Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-08gs-6934011000-42ef84892a9520111001Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01ot-2000000900-915af0ffbd5a946c713fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fr2-7400005900-cf5de65db53092625c69Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00ko-9100002000-9e7014891635a72abfd1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0100000900-5edeb5971bcd4c4c5f57Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03dj-0200004900-bd33684cc33cf824c15fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000018100-686a26f6e6c33523644aSpectrum
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 IDNot Available
FooDB IDFDB012945
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkConglutinin
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID197287
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available