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Record Information
Version1.0
Creation Date2016-07-13 19:44:07 UTC
Update Date2021-04-30 20:57:57 UTC
LmdbLMDB00180
Secondary Accession NumbersNone
Metabolite Identification
Common 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.
Structure
Thumb
Synonyms
ValueSource
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
Chemical FormulaC4H7N3O
Average Molecular Weight113.1179
Monoisotopic Molecular Weight113.058911861
IUPAC Name2-imino-1-methylimidazolidin-4-one
Traditional Namecreatinina
CAS Registry Number60-27-5
SMILES
CN1CC(=O)NC1=N
InChI Identifier
InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)
InChI KeyDDRJAANPRJIHGJ-UHFFFAOYSA-N
Chemical Taxonomy
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
Ontology
StatusDetected and Quantified
OriginNot Available
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-1.6ALOGPS
logP-1.1ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)9.21ChemAxon
pKa (Strongest Basic)4.96ChemAxon
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)splash10-014i-0900000000-434db9fb715c467d6e22Spectrum
GC-MSGC-MS Spectrum - GC-MS (2 TMS)splash10-0l05-3930000000-0efef64758a717fd8a7bSpectrum
GC-MSGC-MS Spectrum - GC-MS (3 TMS)splash10-014i-0901000000-bd882951c92733ecbc9eSpectrum
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-014i-0900000000-434db9fb715c467d6e22Spectrum
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-0l05-3930000000-0efef64758a717fd8a7bSpectrum
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-014i-0901000000-bd882951c92733ecbc9eSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-2c788893921faeaa6548Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negativesplash10-03di-0900000000-57f60152c562a170b9fcSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negativesplash10-03di-1900000000-ef69e2d63505f5b30467Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negativesplash10-01ox-9500000000-88d102c7e4686e30b719Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negativesplash10-0006-9000000000-f87b49f5a20f18c9f6f3Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Negativesplash10-0006-9000000000-1498f1dfaa82105e4414Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-03di-0900000000-57f60152c562a170b9fcSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-03di-1900000000-ef69e2d63505f5b30467Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-01ox-9500000000-73580fadf144622204c8Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-0006-9000000000-f87b49f5a20f18c9f6f3Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-0006-9000000000-1498f1dfaa82105e4414Spectrum
LC-MS/MSLC-MS/MS Spectrum - , negativesplash10-03di-0900000000-bbb80519b125f901f03dSpectrum
LC-MS/MSLC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-c8ae5f19e41dfc5c03b9Spectrum
LC-MS/MSLC-MS/MS Spectrum - 35V, Negativesplash10-0006-9200000000-a3142691502cfdcc91e2Spectrum
LC-MS/MSLC-MS/MS Spectrum - 20V, Negativesplash10-0006-9100000000-250528d919a7c51d66d1Spectrum
LC-MS/MSLC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-09ed072741f80c025049Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-03di-2900000000-3ac23f5500a4a09814e3Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-03di-1900000000-244aac46b51059df2dfbSpectrum
LC-MS/MSLC-MS/MS Spectrum - 30V, Negativesplash10-0006-9000000000-1730c7ff993ab2494bf3Spectrum
LC-MS/MSLC-MS/MS Spectrum - 20V, Negativesplash10-0006-9200000000-23a3de5ab07d3444b822Spectrum
LC-MS/MSLC-MS/MS Spectrum - 20V, Negativesplash10-01ox-9300000000-38a8d65b5c23270ca5caSpectrum
LC-MS/MSLC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-51e3240c882c5006bc2dSpectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-03di-1900000000-976e7149618dbea1751bSpectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-03di-5900000000-9a1d9dadbe33ae2d1306Spectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-0006-9000000000-e79b269b74d9c6e99118Spectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-0006-9000000000-bfa35af1a437cbc8b5ecSpectrum
MSMass Spectrum (Electron Ionization)splash10-01ox-9400000000-fc8e70dbbe2575dc0957Spectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
2D NMR[1H,1H] 2D NMR SpectrumNot AvailableSpectrum
2D NMR[1H,13C] 2D NMR SpectrumNot AvailableSpectrum
Biological Properties
Cellular LocationsNot Available
Biofluid Locations and Tissue Locations
  • Cerebrospinal Fluid (CSF)
  • Colostrum
  • Follicular Fluid
  • Kidney perfusate
  • Meat
  • Milk
  • Plasma
  • Serum
  • Synovial Fluid
  • Urine
  • Whole blood
Concentrations
BiofluidStatusValueConditionSpeciesReferenceDetails
Cerebrospinal Fluid (CSF)Detected but not QuantifiedNot ApplicableNot AvailableOvine details
ColostrumDetected but not QuantifiedNot ApplicableNot AvailableBovine details
Follicular FluidDetected and Quantified106.0840 +/- 0 uMNot AvailablePorcine details
Kidney perfusateDetected but not QuantifiedNot ApplicableNot AvailablePorcine details
MeatDetected but not QuantifiedNot ApplicableNot AvailableBovine details
MeatDetected and Quantified138.25 +/- 10.52 uMNot AvailableBovine details
MeatDetected and Quantified189.32 +/- 12.46 uMNot AvailableBovine details
MeatDetected and Quantified242.65 +/- 27.29 uMNot AvailableBovine details
MeatDetected and Quantified413.08 +/- 15.73 uMNot AvailableBovine details
MilkDetected but not QuantifiedNot ApplicableNot AvailableBovine
    • Kurt J. Boudonck,...
details
MilkDetected and Quantified81-125 uMNot AvailableBovine details
MilkDetected and Quantified80-167 uMNot AvailableBovine details
MilkDetected but not QuantifiedNot ApplicableNot AvailableBovine details
MilkDetected but not QuantifiedNot ApplicableNot AvailableBovine details
MilkDetected but not QuantifiedNot ApplicableNot AvailableBovine details
PlasmaDetected but not QuantifiedNot ApplicableNot AvailableEquine
    • E. E. Escalona, J...
details
PlasmaDetected but not QuantifiedNot ApplicableNot AvailableBovine details
PlasmaDetected but not QuantifiedNot ApplicableNot AvailableOvine details
PlasmaDetected but not QuantifiedNot ApplicableNot AvailableOvine details
PlasmaDetected but not QuantifiedNot ApplicableNot AvailablePorcine details
PlasmaDetected but not QuantifiedNot ApplicableNot AvailablePorcine details
PlasmaDetected but not QuantifiedNot ApplicableNot AvailableBovine details
PlasmaDetected but not QuantifiedNot ApplicableNot AvailablePorcine details
PlasmaDetected but not QuantifiedNot ApplicableNot AvailablePorcine details
PlasmaDetected but not QuantifiedNot ApplicableNot AvailablePorcine details
PlasmaDetected but not QuantifiedNot ApplicableNot AvailableEquine details
PlasmaDetected and Quantified145-156 uMNot AvailablePorcine
    • Jianxiang XU,Deng...
details
PlasmaDetected and Quantified94.3 +/- 0.0-101+/-0.8 uMNot AvailablePorcine details
PlasmaDetected and Quantified94.7 +/- 0.3-94.6+/-0.6 uMNot AvailablePorcine details
PlasmaDetected and Quantified97.8 +/- 3.8-93.7+/-0.4 uMNot AvailablePorcine details
SerumDetected and Quantified77.1261 +/- 18.4209 uM
Normal
Ovine
    • Goldansaz et al.,...
details
SerumDetected and Quantified65.418-76.0269 uMNot AvailableOvine
    • Edson Ferraz Evar...
details
SerumDetected and Quantified81.3819 +/- 21.3164 uM
Normal
Ovine
    • Goldansaz et al.,...
details
SerumDetected and Quantified85.1351 +/- 13.3846 uM
Normal
Ovine
    • Goldansaz et al.,...
details
SerumDetected and Quantified76.4685 +/- 20.3576 uM
Normal
Ovine
    • Goldansaz et al.,...
details
SerumDetected and Quantified85.5741 +/- 22.7252 uM
Normal
Ovine
    • Goldansaz et al.,...
details
SerumDetected and Quantified71.8908 +/- 9.9407 uM
Normal
Ovine
    • Goldansaz et al.,...
details
SerumDetected and Quantified83.8166 +/- 30.3477 uM
Normal
Ovine
    • Goldansaz et al.,...
details
SerumDetected and Quantified39.76 +/- 11.98 uMNot AvailableOvine
    • Candidate serum m...
details
SerumDetected and Quantified0.00773 +/- 0.000371 uMNot AvailablePorcine details
SerumDetected and Quantified0.00915 +/- 0.000460 uMNot AvailablePorcine details
SerumDetected and Quantified82.9711 +/- 18.7853 uM
Normal
Ovine
    • Goldansaz et al.,...
details
SerumDetected and Quantified81.0881 +/- 16.6714 uM
Normal
Ovine
    • Goldansaz et al.,...
details
SerumDetected and Quantified76.7028 +/- 20.1611 uM
Normal
Ovine
    • Goldansaz et al.,...
details
SerumDetected and Quantified167.966 +/- 8.840 uMNot AvailablePorcine details
SerumDetected and Quantified90.4368 +/- 15.7407 uM
Normal
Ovine
    • Goldansaz et al.,...
details
SerumDetected but not QuantifiedNot ApplicableNot AvailablePorcine details
SerumDetected but not QuantifiedNot ApplicableNot AvailablePorcine details
SerumDetected but not QuantifiedNot ApplicableNot AvailablePorcine details
SerumDetected but not QuantifiedNot ApplicableNot AvailablePorcine details
SerumDetected but not QuantifiedNot ApplicableNot AvailablePorcine details
SerumDetected but not QuantifiedNot ApplicableNot AvailablePorcine details
SerumDetected but not QuantifiedNot ApplicableNot AvailableBovine details
SerumDetected but not QuantifiedNot ApplicableNot AvailableBovine details
SerumDetected but not QuantifiedNot ApplicableNot AvailableBovine details
SerumDetected but not QuantifiedNot ApplicableNot AvailablePorcine details
SerumDetected and Quantified85.1886 +/- 23.1505 uM
Normal
Ovine
    • Goldansaz et al.,...
details
SerumDetected and Quantified74.0351 +/- 15.9942 uM
Normal
Ovine
    • Goldansaz et al.,...
details
SerumDetected but not QuantifiedNot ApplicableNot AvailableOvine details
SerumDetected and Quantified85.5 uMNot AvailableBovine details
SerumDetected and Quantified97.9 uMNot AvailableBovine details
SerumDetected and Quantified93.6575 +/- 18.3424 uM
Normal
Ovine
    • Goldansaz et al.,...
details
SerumDetected and Quantified73.7256 +/- 12.2999 uM
Normal
Ovine
    • Goldansaz et al.,...
details
SerumDetected and Quantified59.4 uMNot AvailablePorcine
    • Barbara U. Metzle...
details
SerumDetected and Quantified67.1 uMNot AvailablePorcine
    • Barbara U. Metzle...
details
SerumDetected and Quantified75.1 uMNot AvailablePorcine
    • Barbara U. Metzle...
details
SerumDetected and Quantified77.3 uMNot AvailablePorcine
    • Barbara U. Metzle...
details
SerumDetected and Quantified86.783 +/- 25.5593 uM
Normal
Ovine
    • Goldansaz et al.,...
details
SerumDetected and Quantified77.192 +/- 14.4453 uM
Normal
Ovine
    • Goldansaz et al.,...
details
SerumDetected and Quantified79.6383 +/- 19.3685 uM
Normal
Ovine
    • Goldansaz et al.,...
details
SerumDetected and Quantified88.2951 +/- 16.8343 uM
Normal
Ovine
    • Goldansaz et al.,...
details
SerumDetected and Quantified85.9966 +/- 17.4285 uM
Normal
Ovine
    • Goldansaz et al.,...
details
Synovial FluidDetected but not QuantifiedNot ApplicableNot AvailableOvine details
UrineDetected but not QuantifiedNot ApplicableNot AvailableEquine
    • E. E. Escalona, J...
details
UrineDetected but not QuantifiedNot ApplicableNot AvailableBovine details
UrineDetected but not QuantifiedNot ApplicableNot AvailablePorcine details
UrineDetected but not QuantifiedNot ApplicableNot AvailableBovine details
UrineDetected but not QuantifiedNot ApplicableNot AvailablePorcine details
UrineDetected but not QuantifiedNot ApplicableNot AvailablePorcine details
UrineDetected but not QuantifiedNot ApplicableNot AvailablePorcine details
UrineDetected but not QuantifiedNot ApplicableNot AvailablePorcine details
Whole bloodDetected and Quantified105.200-171.502 uMNot AvailableBovine
    • Arthur K. Anderso...
details
DrugBank IDDB11846
HMDB IDHMDB0000562
FooDB IDFDB021814
Phenol Explorer IDNot Available
KNApSAcK IDC00052251
BiGG ID36009
BioCyc IDCREATININE
METLIN ID8
PDB IDNot Available
Wikipedia LinkCreatinine
Chemspider ID568
ChEBI ID16737
PubChem Compound ID588
Kegg Compound IDC00791
YMDB IDNot Available
ECMDB IDM2MDB004303
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available