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Showing metabocard for Creatinine (HMDB0000562)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2023-02-21 17:14:57 UTC
HMDB IDHMDB0000562
Secondary Accession Numbers
  • HMDB00562
Metabolite Identification
Common NameCreatinine
Description
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0000562 (Creatinine)

Creatinine.mol
  Mrv1652305271900062D          

  8  8  0  0  0  0            999 V2000
    0.0711   -0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3810   -0.8974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3810    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0711    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5560    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3810    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  1  7  1  0  0  0  0
M  END
Download

3D MOL for HMDB0000562 (Creatinine)

HMDB0000562
     RDKit          3D
Creatinine
 15 15  0  0  0  0  0  0  0  0999 V2000
   -1.9647    0.2725   -0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5650    0.0005    0.0892 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0482   -1.3058    0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3220   -1.1448   -0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9430   -2.0031   -1.1495 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7136    0.2124   -0.2334 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5173    0.9239    0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4106    2.1891    0.3924 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3149    0.0226   -1.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5257   -0.3710    0.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2367    1.3053    0.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2847   -1.3726    1.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5686   -2.1325   -0.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6763    0.6072   -0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2601    2.7964    0.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  3
  7  2  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  3 13  1  0
  6 14  1  0
  8 15  1  0
M  END
Download

3D SDF for HMDB0000562 (Creatinine)

Creatinine.mol
  Mrv1652305271900062D          

  8  8  0  0  0  0            999 V2000
    0.0711   -0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3810   -0.8974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3810    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0711    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5560    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3810    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  1  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0000562

> <DATABASE_NAME>
hmdb

> <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_KEY>
DDRJAANPRJIHGJ-UHFFFAOYSA-N

> <FORMULA>
C4H7N3O

> <MOLECULAR_WEIGHT>
113.1179

> <EXACT_MASS>
113.058911861

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
10.740687612806514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-imino-1-methylimidazolidin-4-one

> <ALOGPS_LOGP>
-1.65

> <JCHEM_LOGP>
-1.0644828886666666

> <ALOGPS_LOGS>
-1.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.26769100897764

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.211472429534721

> <JCHEM_PKA_STRONGEST_BASIC>
4.962204420289506

> <JCHEM_POLAR_SURFACE_AREA>
56.190000000000005

> <JCHEM_REFRACTIVITY>
38.8128

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.92e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
creatinina

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0000562 (Creatinine)

HMDB0000562
     RDKit          3D
Creatinine
 15 15  0  0  0  0  0  0  0  0999 V2000
   -1.9647    0.2725   -0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5650    0.0005    0.0892 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0482   -1.3058    0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3220   -1.1448   -0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9430   -2.0031   -1.1495 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7136    0.2124   -0.2334 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5173    0.9239    0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4106    2.1891    0.3924 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3149    0.0226   -1.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5257   -0.3710    0.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2367    1.3053    0.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2847   -1.3726    1.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5686   -2.1325   -0.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6763    0.6072   -0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2601    2.7964    0.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  3
  7  2  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  3 13  1  0
  6 14  1  0
  8 15  1  0
M  END
Download

PDB for HMDB0000562 (Creatinine)

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Creatinine.mol                                    
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  N   UNK     0       0.133  -1.246   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -1.332  -0.770   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -2.578  -1.675   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0      -1.332   0.770   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -2.578   1.675   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.133   1.246   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.038   0.000   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.578   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    7                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    1                                                  
CONECT    8    7                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0000562 (Creatinine)

COMPND    HMDB0000562
HETATM    1  C1  UNL     1      -1.965   0.272  -0.096  1.00  0.00           C  
HETATM    2  N1  UNL     1      -0.565   0.000   0.089  1.00  0.00           N  
HETATM    3  C2  UNL     1       0.048  -1.306   0.299  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.322  -1.145  -0.456  1.00  0.00           C  
HETATM    5  O1  UNL     1       1.943  -2.003  -1.150  1.00  0.00           O  
HETATM    6  N2  UNL     1       1.714   0.212  -0.233  1.00  0.00           N  
HETATM    7  C4  UNL     1       0.517   0.924   0.109  1.00  0.00           C  
HETATM    8  N3  UNL     1       0.411   2.189   0.392  1.00  0.00           N  
HETATM    9  H1  UNL     1      -2.315   0.023  -1.114  1.00  0.00           H  
HETATM   10  H2  UNL     1      -2.526  -0.371   0.626  1.00  0.00           H  
HETATM   11  H3  UNL     1      -2.237   1.305   0.129  1.00  0.00           H  
HETATM   12  H4  UNL     1       0.285  -1.373   1.391  1.00  0.00           H  
HETATM   13  H5  UNL     1      -0.569  -2.132  -0.066  1.00  0.00           H  
HETATM   14  H6  UNL     1       2.676   0.607  -0.305  1.00  0.00           H  
HETATM   15  H7  UNL     1       1.260   2.796   0.383  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3    7
CONECT    3    4   12   13
CONECT    4    5    5    6
CONECT    6    7   14
CONECT    7    8    8
CONECT    8   15
END
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SMILES for HMDB0000562 (Creatinine)

CN1CC(=O)NC1=N
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INCHI for HMDB0000562 (Creatinine)

InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)
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View in JSmolView NMR AssignmentsView Stereo Labels
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
Physiological effect
Health effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Industrial applicationBiological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point303 °C (decomposes)Not Available
Boiling PointNot AvailableNot Available
Water Solubility80.1 mg/mL at 16 °CNot Available
LogP-1.76HANSCH,C ET AL. (1995)
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M-H]-Baker120.64530932474
[M-H]-MetCCS_train_neg116.67530932474
[M+H]+Baker123.92930932474
[M+H]+MetCCS_train_pos123.40430932474
[M-H]-Not Available118.6http://allccs.zhulab.cn/database/detail?ID=AllCCS00000019
[M+H]+Not Available123.6http://allccs.zhulab.cn/database/detail?ID=AllCCS00000019
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen Locations
  • Amniotic Fluid
  • Blood
  • Breast Milk
  • Cerebrospinal Fluid (CSF)
  • Feces
  • Saliva
  • Sweat
  • Urine
Tissue Locations
  • Adipose Tissue
  • Bladder
  • Fibroblasts
  • Kidney
  • Liver
  • Neuron
  • Pancreas
  • Placenta
  • Platelet
  • Prostate
  • Skeletal Muscle
  • Spleen
  • Testis
  • Thyroid Gland
Pathways
Normal Concentrations
Abnormal Concentrations
Associated Disorders and Diseases
Disease References
Hyperoxalemia
  1. Ogawa Y, Machida N, Jahana M, Gakiya M, Chinen Y, Oda M, Morozumi M, Sugaya K: Major factors modulating the serum oxalic acid level in hemodialysis patients. Front Biosci. 2004 Sep 1;9:2901-8. [PubMed:15353324 ]
Canavan disease
  1. Tavazzi B, Lazzarino G, Leone P, Amorini AM, Bellia F, Janson CG, Di Pietro V, Ceccarelli L, Donzelli S, Francis JS, Giardina B: Simultaneous high performance liquid chromatographic separation of purines, pyrimidines, N-acetylated amino acids, and dicarboxylic acids for the chemical diagnosis of inborn errors of metabolism. Clin Biochem. 2005 Nov;38(11):997-1008. Epub 2005 Sep 1. [PubMed:16139832 ]
Isovaleric acidemia
  1. G.Frauendienst-Egger, Friedrich K. Trefz (2017). MetaGene: Metabolic & Genetic Information Center (MIC: http://www.metagene.de). METAGENE consortium.
Chronic renal failure
  1. Kikuchi T, Orita Y, Ando A, Mikami H, Fujii M, Okada A, Abe H: Liquid-chromatographic determination of guanidino compounds in plasma and erythrocyte of normal persons and uremic patients. Clin Chem. 1981 Nov;27(11):1899-902. [PubMed:7296840 ]
Pancreatic cancer
  1. OuYang D, Xu J, Huang H, Chen Z: Metabolomic profiling of serum from human pancreatic cancer patients using 1H NMR spectroscopy and principal component analysis. Appl Biochem Biotechnol. 2011 Sep;165(1):148-54. doi: 10.1007/s12010-011-9240-0. Epub 2011 Apr 20. [PubMed:21505807 ]
Stomach cancer
  1. Yu L, Aa J, Xu J, Sun M, Qian S, Cheng L, Yang S, Shi R: Metabolomic phenotype of gastric cancer and precancerous stages based on gas chromatography time-of-flight mass spectrometry. J Gastroenterol Hepatol. 2011 Aug;26(8):1290-7. doi: 10.1111/j.1440-1746.2011.06724.x. [PubMed:21443661 ]
Early preeclampsia
  1. Bahado-Singh RO, Akolekar R, Mandal R, Dong E, Xia J, Kruger M, Wishart DS, Nicolaides K: Metabolomics and first-trimester prediction of early-onset preeclampsia. J Matern Fetal Neonatal Med. 2012 Oct;25(10):1840-7. doi: 10.3109/14767058.2012.680254. Epub 2012 Apr 28. [PubMed:22494326 ]
Pregnancy
  1. Bahado-Singh RO, Akolekar R, Mandal R, Dong E, Xia J, Kruger M, Wishart DS, Nicolaides K: Metabolomics and first-trimester prediction of early-onset preeclampsia. J Matern Fetal Neonatal Med. 2012 Oct;25(10):1840-7. doi: 10.3109/14767058.2012.680254. Epub 2012 Apr 28. [PubMed:22494326 ]
  2. Bahado-Singh RO, Akolekar R, Mandal R, Dong E, Xia J, Kruger M, Wishart DS, Nicolaides K: First-trimester metabolomic detection of late-onset preeclampsia. Am J Obstet Gynecol. 2013 Jan;208(1):58.e1-7. doi: 10.1016/j.ajog.2012.11.003. Epub 2012 Nov 13. [PubMed:23159745 ]
  3. Bahado-Singh RO, Akolekar R, Mandal R, Dong E, Xia J, Kruger M, Wishart DS, Nicolaides K: Metabolomic analysis for first-trimester Down syndrome prediction. Am J Obstet Gynecol. 2013 May;208(5):371.e1-8. doi: 10.1016/j.ajog.2012.12.035. Epub 2013 Jan 8. [PubMed:23313728 ]
  4. Bahado-Singh RO, Akolekar R, Chelliah A, Mandal R, Dong E, Kruger M, Wishart DS, Nicolaides K: Metabolomic analysis for first-trimester trisomy 18 detection. Am J Obstet Gynecol. 2013 Jul;209(1):65.e1-9. doi: 10.1016/j.ajog.2013.03.028. Epub 2013 Mar 25. [PubMed:23535240 ]
  5. Bahado-Singh RO, Ertl R, Mandal R, Bjorndahl TC, Syngelaki A, Han B, Dong E, Liu PB, Alpay-Savasan Z, Wishart DS, Nicolaides KH: Metabolomic prediction of fetal congenital heart defect in the first trimester. Am J Obstet Gynecol. 2014 Sep;211(3):240.e1-240.e14. doi: 10.1016/j.ajog.2014.03.056. Epub 2014 Apr 1. [PubMed:24704061 ]
Late-onset preeclampsia
  1. Bahado-Singh RO, Akolekar R, Mandal R, Dong E, Xia J, Kruger M, Wishart DS, Nicolaides K: First-trimester metabolomic detection of late-onset preeclampsia. Am J Obstet Gynecol. 2013 Jan;208(1):58.e1-7. doi: 10.1016/j.ajog.2012.11.003. Epub 2012 Nov 13. [PubMed:23159745 ]
Primary hypomagnesemia
  1. Jin-no Y, Kamiya Y, Okada M, Hirako M, Takada N, Kawaguchi M: Primary hypomagnesemia caused by isolated magnesium malabsorption: atypical case in adult. Intern Med. 1999 Mar;38(3):261-5. [PubMed:10337938 ]
  2. Kari JA, Farouq M, Alshaya HO: Familial hypomagnesemia with hypercalciuria and nephrocalcinosis. Pediatr Nephrol. 2003 Jun;18(6):506-10. Epub 2003 Apr 29. [PubMed:12720080 ]
Lesch-Nyhan syndrome
  1. Gregoric A, Rabelink GM, Kokalj Vokac N, Varda NM, Zagradisnik B: Eighteen-year follow-up of a patient with partial hypoxanthine phosphoribosyltransferase deficiency and a new mutation. Pediatr Nephrol. 2005 Sep;20(9):1346-8. Epub 2005 Jun 18. [PubMed:15965771 ]
21-Hydroxylase deficiency
  1. Warinner SA, Zimmerman D, Thompson GB, Grant CS: Study of three patients with congenital adrenal hyperplasia treated by bilateral adrenalectomy. World J Surg. 2000 Nov;24(11):1347-52. [PubMed:11038205 ]
Bartter Syndrome, Type 4A, Neonatal, with Sensorineural Deafness
  1. Zaffanello M, Taranta A, Palma A, Bettinelli A, Marseglia GL, Emma F: Type IV Bartter syndrome: report of two new cases. Pediatr Nephrol. 2006 Jun;21(6):766-70. doi: 10.1007/s00467-006-0090-x. Epub 2006 Apr 1. [PubMed:16583241 ]
  2. Heilberg IP, Totoli C, Calado JT: Adult presentation of Bartter syndrome type IV with erythrocytosis. Einstein (Sao Paulo). 2015 Oct-Dec;13(4):604-6. doi: 10.1590/S1679-45082015RC3013. Epub 2015 Oct 30. [PubMed:26537508 ]
Bartter Syndrome, Type 2, Antenatal
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Pseudohypoaldosteronism, type I, autosomal dominant
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Bartter Syndrome, Type 4B, Neonatal, With Sensorineural Deafness
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Brown-Vialetto-Van Laere Syndrome 1
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Familial partial lipodystrophy
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Lipodystrophy, Congenital Generalized
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Partial lipodystrophy
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Phosphoribosylpyrophosphate Synthetase Superactivity
  1. Garcia-Pavia P, Torres RJ, Rivero M, Ahmed M, Garcia-Puig J, Becker MA: Phosphoribosylpyrophosphate synthetase overactivity as a cause of uric acid overproduction in a young woman. Arthritis Rheum. 2003 Jul;48(7):2036-41. doi: 10.1002/art.11058. [PubMed:12847698 ]
Cerebral creatine deficiency syndrome 2
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  2. Schulze A, Hess T, Wevers R, Mayatepek E, Bachert P, Marescau B, Knopp MV, De Deyn PP, Bremer HJ, Rating D: Creatine deficiency syndrome caused by guanidinoacetate methyltransferase deficiency: diagnostic tools for a new inborn error of metabolism. J Pediatr. 1997 Oct;131(4):626-31. [PubMed:9386672 ]
Hypoparathyroidism-retardation-dysmorphism syndrome
  1. Sanjad SA, Sakati NA, Abu-Osba YK, Kaddoura R, Milner RD: A new syndrome of congenital hypoparathyroidism, severe growth failure, and dysmorphic features. Arch Dis Child. 1991 Feb;66(2):193-6. [PubMed:2001103 ]
Long-chain Fatty Acids, Defect in Transport of
  1. Treem WR, Stanley CA, Finegold DN, Hale DE, Coates PM: Primary carnitine deficiency due to a failure of carnitine transport in kidney, muscle, and fibroblasts. N Engl J Med. 1988 Nov 17;319(20):1331-6. doi: 10.1056/NEJM198811173192006. [PubMed:3185635 ]
Uremia
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Sepsis
  1. Ferrario M, Cambiaghi A, Brunelli L, Giordano S, Caironi P, Guatteri L, Raimondi F, Gattinoni L, Latini R, Masson S, Ristagno G, Pastorelli R: Mortality prediction in patients with severe septic shock: a pilot study using a target metabolomics approach. Sci Rep. 2016 Feb 5;6:20391. doi: 10.1038/srep20391. [PubMed:26847922 ]
Crohn's disease
  1. Kolho KL, Pessia A, Jaakkola T, de Vos WM, Velagapudi V: Faecal and Serum Metabolomics in Paediatric Inflammatory Bowel Disease. J Crohns Colitis. 2017 Mar 1;11(3):321-334. doi: 10.1093/ecco-jcc/jjw158. [PubMed:27609529 ]
Ulcerative colitis
  1. Kolho KL, Pessia A, Jaakkola T, de Vos WM, Velagapudi V: Faecal and Serum Metabolomics in Paediatric Inflammatory Bowel Disease. J Crohns Colitis. 2017 Mar 1;11(3):321-334. doi: 10.1093/ecco-jcc/jjw158. [PubMed:27609529 ]
Alzheimer's disease
  1. Tsuruoka M, Hara J, Hirayama A, Sugimoto M, Soga T, Shankle WR, Tomita M: Capillary electrophoresis-mass spectrometry-based metabolome analysis of serum and saliva from neurodegenerative dementia patients. Electrophoresis. 2013 Oct;34(19):2865-72. doi: 10.1002/elps.201300019. Epub 2013 Sep 6. [PubMed:23857558 ]
Frontotemporal dementia
  1. Tsuruoka M, Hara J, Hirayama A, Sugimoto M, Soga T, Shankle WR, Tomita M: Capillary electrophoresis-mass spectrometry-based metabolome analysis of serum and saliva from neurodegenerative dementia patients. Electrophoresis. 2013 Oct;34(19):2865-72. doi: 10.1002/elps.201300019. Epub 2013 Sep 6. [PubMed:23857558 ]
Lewy body disease
  1. Tsuruoka M, Hara J, Hirayama A, Sugimoto M, Soga T, Shankle WR, Tomita M: Capillary electrophoresis-mass spectrometry-based metabolome analysis of serum and saliva from neurodegenerative dementia patients. Electrophoresis. 2013 Oct;34(19):2865-72. doi: 10.1002/elps.201300019. Epub 2013 Sep 6. [PubMed:23857558 ]
Cystic fibrosis
  1. Adriana Nori de Macedo. Robust capillary electrophoresis methods for biomarker discovery and routine measurements in clinical and epidemiological applications. March 2017 [Link]
Paraquat poisoning
  1. Bairaktari E, Katopodis K, Siamopoulos KC, Tsolas O: Paraquat-induced renal injury studied by 1H nuclear magnetic resonance spectroscopy of urine. Clin Chem. 1998 Jun;44(6 Pt 1):1256-61. [PubMed:9625050 ]
Propionic acidemia
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Tyrosinemia I
  1. Gronwald W, Klein MS, Kaspar H, Fagerer SR, Nurnberger N, Dettmer K, Bertsch T, Oefner PJ: Urinary metabolite quantification employing 2D NMR spectroscopy. Anal Chem. 2008 Dec 1;80(23):9288-97. doi: 10.1021/ac801627c. [PubMed:19551947 ]
Phenylketonuria
  1. Gronwald W, Klein MS, Kaspar H, Fagerer SR, Nurnberger N, Dettmer K, Bertsch T, Oefner PJ: Urinary metabolite quantification employing 2D NMR spectroscopy. Anal Chem. 2008 Dec 1;80(23):9288-97. doi: 10.1021/ac801627c. [PubMed:19551947 ]
Maple syrup urine disease
  1. Gronwald W, Klein MS, Kaspar H, Fagerer SR, Nurnberger N, Dettmer K, Bertsch T, Oefner PJ: Urinary metabolite quantification employing 2D NMR spectroscopy. Anal Chem. 2008 Dec 1;80(23):9288-97. doi: 10.1021/ac801627c. [PubMed:19551947 ]
Colorectal cancer
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Schizophrenia
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3-Methyl-crotonyl-glycinuria
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Dimethylglycine Dehydrogenase Deficiency
  1. Moolenaar SH, Poggi-Bach J, Engelke UF, Corstiaensen JM, Heerschap A, de Jong JG, Binzak BA, Vockley J, Wevers RA: Defect in dimethylglycine dehydrogenase, a new inborn error of metabolism: NMR spectroscopy study. Clin Chem. 1999 Apr;45(4):459-64. [PubMed:10102904 ]
Associated OMIM IDs
  • 271900 (Canavan disease)
  • 243500 (Isovaleric acidemia)
  • 260350 (Pancreatic cancer)
  • 137215 (Stomach cancer)
  • 248250 (Primary hypomagnesemia)
  • 300322 (Lesch-Nyhan syndrome)
  • 201910 (21-Hydroxylase deficiency)
  • 602522 (Bartter Syndrome, Type 4A, Neonatal, with Sensorineural Deafness)
  • 241200 (Bartter Syndrome, Type 2, Antenatal)
  • 177735 (Pseudohypoaldosteronism, type I, autosomal dominant)
  • 613090 (Bartter Syndrome, Type 4B, Neonatal, With Sensorineural Deafness)
  • 211530 (Brown-Vialetto-Van Laere Syndrome 1)
  • 608600 (Familial partial lipodystrophy)
  • 608594 (Lipodystrophy, Congenital Generalized)
  • 300661 (Phosphoribosylpyrophosphate Synthetase Superactivity)
  • 612736 (Cerebral creatine deficiency syndrome 2)
  • 241410 (Hypoparathyroidism-retardation-dysmorphism syndrome)
  • 603376 (Long-chain Fatty Acids, Defect in Transport of)
  • 266600 (Crohn's disease)
  • 104300 (Alzheimer's disease)
  • 600274 (Frontotemporal dementia)
  • 219700 (Cystic fibrosis)
  • 606054 (Propionic acidemia)
  • 276700 (Tyrosinemia I)
  • 261600 (Phenylketonuria)
  • 248600 (Maple syrup urine disease)
  • 114500 (Colorectal cancer)
  • 181500 (Schizophrenia)
  • 210200 (3-Methyl-crotonyl-glycinuria)
  • 605850 (Dimethylglycine Dehydrogenase Deficiency)
DrugBank IDDB11846
Phenol Explorer Compound IDNot Available
FooDB IDFDB021814
KNApSAcK IDC00052251
Chemspider ID568
KEGG Compound IDC00791
BioCyc IDCREATININE
BiGG ID36009
Wikipedia LinkCreatinine
METLIN ID8
PubChem Compound588
PDB IDNot Available
ChEBI ID16737
Food Biomarker OntologyNot Available
VMH IDCRTN
MarkerDB IDMDB00000188
Good Scents IDrw1231881
References
Synthesis ReferenceReddick, Rebecca E.; Kenyon, George L. Syntheses and NMR studies of specifically labeled [2-15N]phosphocreatine, [2-15N]creatinine, and related 15N-labeled compounds. Journal of the American Chemical Society (1987), 109(14), 4380-7.
Material Safety Data Sheet (MSDS)Not Available
General References