Canmetcon
Record Information
Version1.0
Creation date2011-04-11 17:01:43 UTC
Update date2018-01-23 20:19:24 UTC
Primary IDFDB021814
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCreatinine
DescriptionCreatinine or creatine anhydride, is a breakdown product of creatine phosphate in muscle. The loss of water molecule from creatine results in the formation of creatinine. Creatinine is transferred to the kidneys by blood plasma, whereupon it is eliminated from the body by glomerular filtration and partial tubular excretion. Creatinine is usually produced at a fairly constant rate by the body. Measuring serum creatinine is a simple test and it is the most commonly used indicator of renal function. A rise in blood creatinine levels is observed only with marked damage to functioning nephrons; therefore this test is not suitable for detecting early kidney disease. The typical reference range for women is considered about 45-90 umol/l, for men 60-110 umol/l. Creatine and creatinine are metabolized in the kidneys, muscle, liver and pancreas. [HMDB]. Creatinine is a biomarker for the consumption of meat. Creatinine is found in many foods, some of which are canada blueberry, other bread, french plantain, and grape.
CAS Number60-27-5
Structure
Thumb
Synonyms
SynonymSource
1-MethylglycocyamidineChEBI
1-Methylhydantoin-2-imideChEBI
2-Amino-1,5-dihydro-1-methyl-4H-imidazol-4-oneChEBI
2-Amino-1-methylimidazolin-4-oneChEBI
Creatine anhydrideChEBI
CreatininaChEBI
KreatininChEBI
2-Amino-1-methyl-1,5-dihydroimidazol-4-oneHMDB
KrebiozenHMDB
Sulfate salt, creatinineHMDB
Creatinine sulfate saltHMDB
Salt, creatinine sulfateHMDB
2-amino-1-Methyl-1,5-dihydroimidazol-4-oneHMDB
2-amino-1-Methylimidazolin-4-oneChEBI
2-amino-1,5-dihydro-1-Methyl-4H-imidazol-4-oneChEBI
Predicted Properties
PropertyValueSource
Water Solubility9.92 g/LALOGPS
logP-1.6ALOGPS
logP-1.1ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)13.19ChemAxon
pKa (Strongest Basic)2.96ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area56.19 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity38.81 m³·mol⁻¹ChemAxon
Polarizability10.74 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC4H7N3O
IUPAC name2-imino-1-methylimidazolidin-4-one
InChI IdentifierInChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)
InChI KeyDDRJAANPRJIHGJ-UHFFFAOYSA-N
Isomeric SMILESCN1CC(=O)NC1=N
Average Molecular Weight113.1179
Monoisotopic Molecular Weight113.058911861
Classification
Description belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids and derivatives
Alternative Parents
Substituents
  • Alpha-amino acid or derivatives
  • Imidazolinone
  • 2-imidazoline
  • Guanidine
  • N-acylimine
  • Carboximidamide
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Organoheterocyclic compound
  • Azacycle
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organic nitrogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Organopnictogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)splash10-014i-0900000000-434db9fb715c467d6e22View in MoNA
GC-MSGC-MS Spectrum - GC-MS (2 TMS)splash10-0l05-3930000000-0efef64758a717fd8a7bView in MoNA
GC-MSGC-MS Spectrum - GC-MS (3 TMS)splash10-014i-0901000000-bd882951c92733ecbc9eView in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-014i-0900000000-434db9fb715c467d6e22View in MoNA
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-0l05-3930000000-0efef64758a717fd8a7bView in MoNA
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-014i-0901000000-bd882951c92733ecbc9eView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-2c788893921faeaa6548View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-03di-5900000000-9a1d9dadbe33ae2d1306View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-0006-9000000000-e79b269b74d9c6e99118View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-0006-9000000000-bfa35af1a437cbc8b5ecView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negativesplash10-03di-0900000000-57f60152c562a170b9fcView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negativesplash10-03di-1900000000-ef69e2d63505f5b30467View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negativesplash10-01ox-9500000000-88d102c7e4686e30b719View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negativesplash10-0006-9000000000-f87b49f5a20f18c9f6f3View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Negativesplash10-0006-9000000000-1498f1dfaa82105e4414View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positivesplash10-03di-0900000000-87b686020b9ef983648cView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positivesplash10-03di-5900000000-5ac55d9993e2227ed724View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positivesplash10-0006-9000000000-ed919da9ef2eaa0e3b24View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positivesplash10-0006-9000000000-e0fbc3bd29181697fb8aView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positivesplash10-0006-9000000000-445863d7d688052704e5View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Positivesplash10-03di-0900000000-844659480059fd60d69fView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-03di-0900000000-57f60152c562a170b9fcView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-03di-1900000000-ef69e2d63505f5b30467View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-01ox-9500000000-73580fadf144622204c8View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-0006-9000000000-f87b49f5a20f18c9f6f3View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-0006-9000000000-1498f1dfaa82105e4414View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-41e3cbcd832bbcfa8cd8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-6900000000-557a2affe27acf1b78f8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-daa2222b345889ef7eceView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-3900000000-233fc8a5c8c5754cc3f9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9000000000-11990e8b9bad7fdbeb0aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-c4791b13b30e29c01832View in MoNA
MSMass Spectrum (Electron Ionization)splash10-01ox-9400000000-fc8e70dbbe2575dc0957View in MoNA
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
2D NMR[1H,1H] 2D NMR SpectrumNot AvailableView in JSpectraViewer
2D NMR[1H,13C] 2D NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID568
ChEMBL IDCHEMBL65567
KEGG Compound IDC00791
Pubchem Compound ID588
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB00562
CRC / DFC (Dictionary of Food Compounds) IDCXS47-D:CXS47-D
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG ID36009
KNApSAcK IDNot Available
HET 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
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference