Hmdb loader

Showing metabocard for Creatinine (HMDB0000562)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
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
DescriptionCreatinine or creatine anhydride is a member of the class of compounds known as imidazolidinones. Imidazolidinones are a class of 5-membered ring heterocycles structurally related to imidazole. Creatinine can also be classified as an amino acid derivative.  Creatinine arises from the production of creatine. Creatine is synthesized primarily in the liver from the methylation of guanidino acetate by S-Adenosyl methionine (SAM). Guandino acetate is synthesized in the kidney from the amino acids arginine and glycine. Creatine is then phosphorylated to become the high-energy compound known as phosphocreatine. Creatine conversion to phosphocreatine is catalyzed by the enzyme creatine kinase.  Creatinine is spontaneously formed during this reaction. In particular, the loss of a 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, which is roughly proportional to muscle mass and body size. Men are larger and generally have greater muscle mass than women, so men generally produce more creatinine than women. The typical reference range for creatinine in blood (plasma or serum) for women is about 45-90 µmol/L; for men 60-110 µmol/L. Creatinine levels in urine roughly correspond to the levels in serum with men generally producing more creatinine in their urine (7-16 mmol/L in men vs. 5-12 µmol/L in women).  Creatinine is considered a waste product and is normally eliminated in large quantities by the kidneys through urinary excretion. Inefficient kidney/glomerular filtration will lead to elevated levels of creatinine in the serum. 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 in the kidney. Therefore, the serum creatinine test is not ideal for detecting early kidney disease. Levels of creatinine >120 µmol/L are suggestive of kidney injury or kidney failure, which may arise during sepsis, serious kidney infections or certain viral infections (COVID-19).  Loss of kidney function can lead to the release of many pro-inflammatory compounds and uremic toxins into the blood stream, leading to further complications for those who are already ill. Other measures of kidney function involve the measurement of creatinine over sustained periods of time to determine the glomerular filtration rate (GFR) and the creatinine clearance.  Creatine and creatinine are metabolized in the kidneys, muscle, liver, and pancreas. Recent studies have suggested that creatinine can be effective at killing bacteria of many species in both the Gram positive and Gram negative as well as diverse antibiotic resistant bacterial strains (PMID: 22293916 ). The mechanism by which creatinine kills bacteria is not presently known although it may serve to prevent urinary tract infections. A recent report also suggests that creatinine may have immunosuppressive properties (PMID: 21575742 ).
Structure
Data?1676999697
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
Download

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
Download

SMILES for HMDB0000562 (Creatinine)

CN1CC(=O)NC1=N
Download

INCHI for HMDB0000562 (Creatinine)

InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)
Download
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
PropertyValueSource
Water Solubility9.92 g/LALOGPS
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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+123.70531661259
DarkChem[M-H]-117.08631661259
AllCCS[M+H]+124.70232859911
AllCCS[M-H]-119.84232859911
DeepCCS[M+H]+122.70930932474
DeepCCS[M-H]-120.39630932474
DeepCCS[M-2H]-156.62330932474
DeepCCS[M+Na]+131.2530932474
AllCCS[M+H]+124.732859911
AllCCS[M+H-H2O]+119.932859911
AllCCS[M+NH4]+129.132859911
AllCCS[M+Na]+130.432859911
AllCCS[M-H]-119.832859911
AllCCS[M+Na-2H]-122.532859911
AllCCS[M+HCOO]-125.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
CreatinineCN1CC(=O)NC1=N2522.9Standard polar33892256
CreatinineCN1CC(=O)NC1=N1266.6Standard non polar33892256
CreatinineCN1CC(=O)NC1=N1391.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Creatinine,1TMS,isomer #1CN1CC(=O)N([Si](C)(C)C)C1=N1466.5Semi standard non polar33892256
Creatinine,1TMS,isomer #1CN1CC(=O)N([Si](C)(C)C)C1=N1430.3Standard non polar33892256
Creatinine,1TMS,isomer #1CN1CC(=O)N([Si](C)(C)C)C1=N2641.0Standard polar33892256
Creatinine,1TMS,isomer #2CN1CC(=O)NC1=N[Si](C)(C)C1542.6Semi standard non polar33892256
Creatinine,1TMS,isomer #2CN1CC(=O)NC1=N[Si](C)(C)C1442.2Standard non polar33892256
Creatinine,1TMS,isomer #2CN1CC(=O)NC1=N[Si](C)(C)C2778.0Standard polar33892256
Creatinine,2TMS,isomer #1CN1CC(=O)N([Si](C)(C)C)C1=N[Si](C)(C)C1476.8Semi standard non polar33892256
Creatinine,2TMS,isomer #1CN1CC(=O)N([Si](C)(C)C)C1=N[Si](C)(C)C1471.8Standard non polar33892256
Creatinine,2TMS,isomer #1CN1CC(=O)N([Si](C)(C)C)C1=N[Si](C)(C)C2234.5Standard polar33892256
Creatinine,1TBDMS,isomer #1CN1CC(=O)N([Si](C)(C)C(C)(C)C)C1=N1677.5Semi standard non polar33892256
Creatinine,1TBDMS,isomer #1CN1CC(=O)N([Si](C)(C)C(C)(C)C)C1=N1667.4Standard non polar33892256
Creatinine,1TBDMS,isomer #1CN1CC(=O)N([Si](C)(C)C(C)(C)C)C1=N2640.9Standard polar33892256
Creatinine,1TBDMS,isomer #2CN1CC(=O)NC1=N[Si](C)(C)C(C)(C)C1780.3Semi standard non polar33892256
Creatinine,1TBDMS,isomer #2CN1CC(=O)NC1=N[Si](C)(C)C(C)(C)C1686.4Standard non polar33892256
Creatinine,1TBDMS,isomer #2CN1CC(=O)NC1=N[Si](C)(C)C(C)(C)C2859.6Standard polar33892256
Creatinine,2TBDMS,isomer #1CN1CC(=O)N([Si](C)(C)C(C)(C)C)C1=N[Si](C)(C)C(C)(C)C1860.1Semi standard non polar33892256
Creatinine,2TBDMS,isomer #1CN1CC(=O)N([Si](C)(C)C(C)(C)C)C1=N[Si](C)(C)C(C)(C)C1935.7Standard non polar33892256
Creatinine,2TBDMS,isomer #1CN1CC(=O)N([Si](C)(C)C(C)(C)C)C1=N[Si](C)(C)C(C)(C)C2232.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Creatinine GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)splash10-014i-0900000000-434db9fb715c467d6e222014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Creatinine GC-MS (2 TMS)splash10-0l05-3930000000-0efef64758a717fd8a7b2014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Creatinine GC-MS (3 TMS)splash10-014i-0901000000-bd882951c92733ecbc9e2014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Creatinine GC-EI-TOF (Non-derivatized)splash10-014i-0900000000-434db9fb715c467d6e222017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Creatinine GC-MS (Non-derivatized)splash10-0l05-3930000000-0efef64758a717fd8a7b2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Creatinine GC-MS (Non-derivatized)splash10-014i-0901000000-bd882951c92733ecbc9e2017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Creatinine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-2c788893921faeaa65482017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Creatinine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-01ox-9400000000-fc8e70dbbe2575dc09572014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Creatinine LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negative-QTOFsplash10-03di-0900000000-57f60152c562a170b9fc2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Creatinine LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negative-QTOFsplash10-03di-1900000000-ef69e2d63505f5b304672012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Creatinine LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negative-QTOFsplash10-01ox-9500000000-88d102c7e4686e30b7192012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Creatinine LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negative-QTOFsplash10-0006-9000000000-f87b49f5a20f18c9f6f32012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Creatinine LC-ESI-QQ (API3000, Applied Biosystems) 50V, Negative-QTOFsplash10-0006-9000000000-1498f1dfaa82105e44142012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Creatinine LC-ESI-QQ , negative-QTOFsplash10-03di-0900000000-57f60152c562a170b9fc2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Creatinine LC-ESI-QQ , negative-QTOFsplash10-03di-1900000000-ef69e2d63505f5b304672017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Creatinine LC-ESI-QQ , negative-QTOFsplash10-01ox-9500000000-73580fadf144622204c82017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Creatinine LC-ESI-QQ , negative-QTOFsplash10-0006-9000000000-f87b49f5a20f18c9f6f32017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Creatinine LC-ESI-QQ , negative-QTOFsplash10-0006-9000000000-1498f1dfaa82105e44142017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Creatinine , negative-QTOFsplash10-03di-0900000000-bbb80519b125f901f03d2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Creatinine 40V, Negative-QTOFsplash10-0006-9000000000-c8ae5f19e41dfc5c03b92021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Creatinine 35V, Negative-QTOFsplash10-0006-9200000000-a3142691502cfdcc91e22021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Creatinine 20V, Negative-QTOFsplash10-0006-9100000000-250528d919a7c51d66d12021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Creatinine 40V, Negative-QTOFsplash10-0006-9000000000-09ed072741f80c0250492021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Creatinine 10V, Negative-QTOFsplash10-03di-2900000000-3ac23f5500a4a09814e32021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Creatinine 10V, Negative-QTOFsplash10-03di-1900000000-244aac46b51059df2dfb2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Creatinine 30V, Negative-QTOFsplash10-0006-9000000000-1730c7ff993ab2494bf32021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Creatinine 20V, Negative-QTOFsplash10-0006-9200000000-23a3de5ab07d3444b8222021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Creatinine 20V, Negative-QTOFsplash10-01ox-9300000000-38a8d65b5c23270ca5ca2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Creatinine 40V, Negative-QTOFsplash10-0006-9000000000-51e3240c882c5006bc2d2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Creatinine 10V, Negative-QTOFsplash10-03di-1900000000-976e7149618dbea1751b2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Creatinine Quattro_QQQ 10V, Positive-QTOF (Annotated)splash10-03di-5900000000-9a1d9dadbe33ae2d13062012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Creatinine Quattro_QQQ 25V, Positive-QTOF (Annotated)splash10-0006-9000000000-e79b269b74d9c6e991182012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Creatinine Quattro_QQQ 40V, Positive-QTOF (Annotated)splash10-0006-9000000000-bfa35af1a437cbc8b5ec2012-07-24HMDB team, MONAView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Experimental 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, experimental)2012-12-04Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Experimental 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, experimental)2021-10-10Wishart LabView Spectrum
Experimental 2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 400 MHz, H2O, experimental)2012-12-05Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
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
BiospecimenStatusValueAgeSexConditionReferenceDetails
Amniotic FluidDetected and Quantified69.65 +/- 9.88 uMAdult (>18 years old)BothNormal details
BloodDetected and Quantified82.6 +/- 26.2 uMAdult (>18 years old)BothNormal details
BloodDetected and Quantified60-115 uMAdult (>18 years old)BothNormal details
BloodDetected and Quantified29.17-82.22 uMNewborn (0 - <14 days old)Both
Normal
    • CALIPER Paediatri...
 details
BloodDetected and Quantified35-122 uMAdult (>18 years old)FemaleNormal details
BloodDetected and Quantified8.84-31.83 uMChildren (15 days - <2 years old)Both
Normal
    • CALIPER Paediatri...
 details
BloodDetected and Quantified17.68-38.01 uMChildren (2 - <5 years old)Both
Normal
    • CALIPER Paediatri...
 details
BloodDetected and Quantified27.41-53.93 uMChildren (5 - <12 years old)Both
Normal
    • CALIPER Paediatri...
 details
BloodDetected and Quantified39.78-71.61 uMAdolescent (12 - <15 years old)Both
Normal
    • CALIPER Paediatri...
 details
BloodDetected and Quantified43.32-74.26 uMAdolescent (15 - <19 years old)Both
Normal
    • CALIPER Paediatri...
 details
BloodDetected and Quantified74.12 +/- 10.91 uMAdult (>18 years old)BothNormal details
BloodDetected and Quantified73.5 +/- 15.0 uMNewborn (0-30 days old)Not SpecifiedNormal
    • Geigy Scientific ...
 details
BloodDetected and Quantified72.0 (57.0 - 93.0) uMAdult (>18 years old)MaleNormal
    • Geigy Scientific ...
 details
BloodDetected and Quantified60.0 (50.0 - 80.0) uMAdult (>18 years old)FemaleNormal
    • Geigy Scientific ...
 details
BloodDetected and Quantified25-100 uMAdult (>18 years old)Not SpecifiedNormal details
BloodDetected and Quantified8.840-26.521 uMNewborn (0-30 days old)Not SpecifiedNormal details
BloodDetected and Quantified17.681-39.782 uMNewborn (0-30 days old)Not SpecifiedNormal details
BloodDetected and Quantified44.202-132.605 uMAdolescent (13-18 years old)Not SpecifiedNormal details
BloodDetected and Quantified79.563 +/- 17.681 uMAdult (>18 years old)Not SpecifiedNormal details
BloodDetected and Quantified<106.195 uMAdult (>18 years old)Both
Normal		 details
BloodDetected and Quantified21-75 uMNot SpecifiedNot SpecifiedNormal details
BloodDetected and Quantified60 (50-80) uMAdult (>18 years old)FemaleNormal
    • Geigy Scientific ...
 details
BloodDetected and Quantified108.59(21.94) uMAdult (>18 years old)BothNormal details
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
BloodDetected and Quantified31-55 uMChildren (1-13 uears old)FemaleNormal
    • Geigy Scientific ...
 details
BloodDetected and Quantified83.3 +/- 10.3 uMAdult (>18 years old)MaleNormal details
BloodDetected and Quantified66.7 +/- 9.3 uMAdult (>18 years old)FemaleNormal details
BloodDetected and Quantified21.8(17.7-25.4) uMChildren (1-13 uears old)Both
Normal		 details
BloodDetected and Quantified74.1 +/- 13.6 uMAdult (>18 years old)BothNormal details
BloodDetected and Quantified30-60 uMInfant (0-1 year old)Not SpecifiedNormal details
BloodDetected and Quantified18-90 uMChildren (1-13 years old)FemaleNormal details
BloodDetected and Quantified72 (57-93) uMAdult (>18 years old)MaleNormal
    • Geigy Scientific ...
 details
BloodDetected and Quantified20-55 uMInfant (0-1 year old)Not SpecifiedNormal details
BloodDetected and Quantified36-60 uMChildren (1-13 uears old)MaleNormal
    • Geigy Scientific ...
 details
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
BloodDetected and Quantified40.0-95.0 uMAdult (>18 years old)FemaleNormal details
BloodDetected and Quantified60.00-115.0 uMAdult (>18 years old)MaleNormal details
BloodDetected and Quantified86.6 +/- 18.8 uMAdult (>18 years old)BothNormal details
BloodDetected and Quantified53.0420-106.0840 uMNot SpecifiedNot Specified
Normal		 details
Breast MilkDetected and Quantified39.9 +/- 7.9 uMAdult (>18 years old)Female
Normal		 details
Cerebrospinal Fluid (CSF)Detected and Quantified43 +/- 12 uMAdult (>18 years old)BothNormal details
Cerebrospinal Fluid (CSF)Detected and Quantified65.2 (51.8-78.6) uMAdult (>18 years old)BothNormal details
Cerebrospinal Fluid (CSF)Detected and Quantified64.95 (37.5-92.4) uMAdult (>18 years old)BothNormal
    • Geigy Scientific ...
 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected and Quantified40 +/- 50 nmol/g wet fecesAdult (>18 years old)Both
Normal		 details
FecesDetected and Quantified80 +/- 210 nmol/g wet fecesAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedChildren (6 - 18 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedChildren (6 - 18 years old)Not SpecifiedNormal details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected and Quantified2.84 +/- 0.880 uMAdult (>18 years old)Female
Normal
    • Sugimoto et al. (...
 details
SalivaDetected and Quantified4.91 +/- 3.29.08 uMAdult (>18 years old)BothNormal
    • Zerihun T. Dame, ...
 details
SalivaDetected and Quantified>10 uMAdult (>18 years old)BothNormal details
SalivaDetected and Quantified3.93 +/- 1.43 uMAdult (>18 years old)Male
Normal
    • Sugimoto et al. (...
 details
SalivaDetected and Quantified6.49 +/- 1.92 uMAdult (>18 years old)FemaleNormal details
UrineDetected and Quantified500-35000 uMAdult (>18 years old)Not SpecifiedNormal details
UrineDetected and Quantified9310 (4670-13900) uMAdult (>18 years old)MaleNormal details
UrineDetected and Quantified6970 (3490-10500) uMAdult (>18 years old)FemaleNormal details
UrineDetected and Quantified10000 uMAdult (>18 years old)BothNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
UrineDetected and Quantified1081 +/- 1423 uMNewborn (0-30 days old)Both
Normal		 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
UrineDetected and Quantified12475 +/- 7955 uMAdult (>18 years old)Both
Normal		 details
UrineDetected and Quantified13309.73 uMAdult (>18 years old)BothNormal
    • David F. Putnam C...
 details
UrineDetected and Quantified8517 +/- 5053 uMAdult (>18 years old)BothNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected and Quantified5900-15000 uMAdult (>18 years old)FemaleNormal details
UrineDetected and Quantified2480-22900 uMAdult (>18 years old)FemaleNormal details
UrineDetected and Quantified440 uMNewborn (0-30 days old)Both
Normal		 details
UrineDetected and Quantified90-1460 uMNewborn (0-30 days old)Both
Normal		 details
UrineDetected and Quantified10090 +/- 310 uMAdult (>18 years old)Not SpecifiedNormal details
UrineDetected and Quantified2300.0 (980.0-10520.0) uMNewborn (0-30 days old)BothNormal
    • Geigy Scientific ...
    • West Cadwell, N.J...
    • Basel, Switzerlan...
 details
UrineDetected and Quantified10460 +/- 2040 uMAdult (>18 years old)MaleNormal
    • Geigy Scientific ...
    • West Cadwell, N.J...
    • Basel, Switzerlan...
 details
UrineDetected and Quantified6770 +/- 460 uMAdult (>18 years old)FemaleNormal
    • Geigy Scientific ...
    • West Cadwell, N.J...
    • Basel, Switzerlan...
 details
UrineDetected and Quantified12992.72 uMAdult (>18 years old)MaleNormal
    • Shaykhutdinov RA,...
 details
UrineDetected and Quantified19026.55 uMAdult (>18 years old)BothNot Available
    • David F. Putnam C...
 details
UrineDetected and Quantified12246 +/- 8369 uMAdult (>18 years old)Both
Normal		 details
UrineDetected and Quantified1069.4 uMNewborn (0-30 days old)BothNormal details
UrineDetected and Quantified14743 +/- 9797 uMAdult (>18 years old)Both
Normal		 details
UrineDetected and Quantified9600-16000 uMAdult (>18 years old)MaleNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified203.328 uMAdult (>18 years old)Female
21-hydroxylase deficiency		 details
BloodDetected and Quantified50.1 (12.6) uMAdult (>18 years old)FemaleDown syndrome pregnancy details
BloodDetected and Quantified48.0 (11.9) uMAdult (>18 years old)FemalePregnancy details
BloodDetected and Quantified86.9 +/- 44.5 uMAdult (>18 years old)BothHeart Transplant details
BloodDetected and Quantified440.7 +/- 44.2 uMAdult (>18 years old)BothChronic renal failure details
BloodDetected and Quantified53.042 uMAdult (>18 years old)Male
Primary Hypomagnesemia		 details
BloodDetected and Quantified144 uMAdult (>18 years old)Male
Lesch-Nyhan syndrome		 details
BloodDetected and Quantified45-104 uMChildren (1-13 years old)Both
Primary Hypomagnesemia		 details
BloodDetected and Quantified40.3 +/- 14.5 uMAdult (>18 years old)Both
Hyperoxalemia		 details
BloodDetected and Quantified33-37 uMAdult (>18 years old)FemaleCerebral creatine deficiency syndrome 2 details
BloodDetected and Quantified55.9 +/- 14.0 uMAdult (>18 years old)Female
Pregnancy with fetuses with trisomy 18		 details
BloodDetected and Quantified53.7 +/- 14.6 uMAdult (>18 years old)FemalePregnancy details
BloodDetected and Quantified200(140-420) uMAdult (>18 years old)BothSepsis details
BloodDetected and Quantified56.8 (11.8) uMAdult (>18 years old)FemaleEarly preeclampsia details
BloodDetected and Quantified56.7 (14.5) uMAdult (>18 years old)FemalePregnancy details
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
gastric cancer		 details
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
superficial gastric cancer		 details
BloodDetected and Quantified115 uMAdult (>18 years old)MaleDimethylglycinuria details
BloodDetected and Quantified87 uMInfant (0-1 year old)FemaleLong-chain Fatty Acids, Defect in Transport of details
BloodDetected and Quantified166.198 uMNewborn (0-30 days old)Not AvailablePseudohypoaldosteronism, type I, autosomal dominant details
BloodDetected and Quantified175.923 uMNewborn (0-30 days old)FemaleBartter Syndrome, Type 4B, Neonatal, With Sensorineural Deafness details
BloodDetected and Quantified81.331 uMInfant (0-1 year old)FemaleBartter Syndrome, Type 4B, Neonatal, With Sensorineural Deafness details
BloodDetected and Quantified62.766-71.607 uMChildren (1-13 years old)FemaleBartter Syndrome, Type 4B, Neonatal, With Sensorineural Deafness details
BloodDetected and Quantified35.361 uMAdolescent (13-18 years old)Not AvailableBrown-Vialetto-Van Laere Syndrome 1 details
BloodDetected and Quantified56.578 (49.506-74.259) uMAdult (>18 years old)BothFamilial partial lipodystrophy details
BloodDetected and Quantified48.622 (34.477-93.708) uMAdult (>18 years old)BothLipodystrophy, Congenital Generalized details
BloodDetected and Quantified65.418 (44.202-80.447) uMAdult (>18 years old)BothPartial lipodystrophy details
BloodDetected and Quantified53.042 uMAdult (>18 years old)FemalePhosphoribosylpyrophosphate Synthetase Superactivity details
BloodDetected and Quantified21.3(17.7-25.1) uMChildren (1-13 uears old)Both
Environmental enteric dysfunction		 details
BloodDetected and Quantified78 uMNewborn (0-30 days old)FemaleBartter Syndrome, Type 2, Antenatal details
BloodDetected and Quantified36.96 (8.1) uMAdult (>18 years old)FemalePregnancy with fetus having congenital heart defect details
BloodDetected and Quantified35.23 +/- 5.28 uMAdult (>18 years old)BothCanavan disease details
BloodDetected and Quantified35.54 (9.46) uMAdult (>18 years old)FemalePregnancy details
BloodDetected and Quantified1203.540 +/- 407.0796 uMAdult (>18 years old)Both
Uremia		 details
BloodDetected and Quantified140.68(40.76) uMAdult (>18 years old)BothHeart failure with preserved ejection fraction details
BloodDetected and Quantified148.57(48.24) uMAdult (>18 years old)BothHeart failure with reduced ejection fraction details
BloodDetected and Quantified63.2 (16.5) uMAdult (>18 years old)FemaleLate-onset preeclampsia details
BloodDetected and Quantified55.1 (14.7) uMAdult (>18 years old)FemalePregnancy details
BloodDetected and Quantified18 uMChildren (1-13 years old)FemaleCerebral creatine deficiency syndrome 2 details
BloodDetected and Quantified27-60 uMInfant (0-1 year old)BothHypoparathyroidism-retardation-dysmorphism syndrome details
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Pancreatic cancer		 details
BloodDetected and Quantified57.5 (27.00-88.00) uMAdult (>18 years old)BothIsovaleric acidemia
    • MetaGene: Metabol...
 details
BloodDetected and Quantified209.5 (90.00-329.00) uMChildren (1-13 years old)BothIsovaleric acidemia
    • MetaGene: Metabol...
 details
BloodDetected and Quantified45.1 uMNewborn (0-30 days old)Female
Bartter Syndrome, Type 4A, Neonatal, with Sensorineural Deafness		 details
BloodDetected and Quantified79.563 uMAdult (>18 years old)Male
Bartter Syndrome, Type 4A, Neonatal, with Sensorineural Deafness		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothColorectal Cancer details
FecesDetected but not QuantifiedNot QuantifiedChildren (6 - 18 years old)BothCrohns disease details
FecesDetected but not QuantifiedNot QuantifiedChildren (6 - 18 years old)BothUlcerative colitis details
FecesDetected but not QuantifiedNot QuantifiedChildren (6 - 18 years old)Not SpecifiedCrohns disease details
FecesDetected but not QuantifiedNot QuantifiedChildren (6 - 18 years old)Not SpecifiedUlcerative colitis details
FecesDetected but not QuantifiedNot QuantifiedChildren (6 - 18 years old)Not SpecifiedUnclassified IBD details
SalivaDetected and Quantified22.80 +/- 20.41 uMAdult (>18 years old)MaleAlzheimer's disease details
SalivaDetected and Quantified9.65 +/- 3.44 uMAdult (>18 years old)MaleFrontotemporal lobe dementia details
SalivaDetected and Quantified10.53 +/- 2.45 uMAdult (>18 years old)BothLewy body disease details
SweatDetected but not QuantifiedNot QuantifiedInfant (0-1 year old)Not Specifiedscreen-positive CF details
UrineDetected and Quantified25000-30000 uMAdult (>18 years old)MaleDimethylglycinuria details
UrineDetected and Quantified3787.61 uMAdult (>18 years old)BothParaquat poisoning details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Schizophrenia		 details
UrineDetected and Quantified680-3150 uMAdult (>18 years old)FemaleCerebral creatine deficiency syndrome 2 details
UrineDetected and Quantified6365.04-7072.27 uMAdult (>18 years old)Male
Primary Hypomagnesemia		 details
UrineDetected and Quantified78.2 +/- 19 uMAdult (>18 years old)Both3-Methylcrotonyl-CoA Carboxylase Deficiency details
UrineDetected and Quantified1805.31 uMAdult (>18 years old)Both
Paraquat poisoning		 details
UrineDetected and Quantified1194.69 uMAdult (>18 years old)Both
Paraquat poisoning		 details
UrineDetected and Quantified1061.95 uMAdult (>18 years old)Both
Paraquat poisoning		 details
UrineDetected and Quantified9700 uMAdult (>18 years old)BothParaquat poisoning details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothBladder cancer details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothColorectal cancer details
UrineDetected and Quantified3618 +/- 78 uMAdult (>18 years old)Both3-Hydroxy-3- methylglutaryl-CoA lyase (HL) deficency details
UrineDetected and Quantified2614 +/- 74 uMAdult (>18 years old)Both3-Hydroxy-3- methylglutaryl-CoA lyase (HL) deficency details
UrineDetected and Quantified4738 +/- 194 uMAdult (>18 years old)BothArginosuccinic aciduria details
UrineDetected and Quantified13780 +/- 554 uMAdult (>18 years old)BothPropionic acidemia details
UrineDetected and Quantified19141 +/- 2334 uMAdult (>18 years old)BothPropionic acidemia details
UrineDetected and Quantified6626 +/- 192 uMAdult (>18 years old)BothTyrosinemia I details
UrineDetected and Quantified5930 +/- 197 uMAdult (>18 years old)BothTyrosinemia I details
UrineDetected and Quantified3938 +/- 279 uMAdult (>18 years old)BothPhenylketonuria details
UrineDetected and Quantified6112 +/- 305 uMAdult (>18 years old)BothPhenylketonuria details
UrineDetected and Quantified14416 +/- 983 uMAdult (>18 years old)BothMaple syrup urine disease details
UrineDetected and Quantified623 +/- 15 uMAdult (>18 years old)BothAminoaciduria details
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
  1. Chan WK, To KF, Tong JH, Law CW: Paradoxical hypertension and salt wasting in Type II Bartter syndrome. Clin Kidney J. 2012 Jun;5(3):217-20. doi: 10.1093/ckj/sfs026. Epub 2012 Mar 29. [PubMed:26069767 ]
Pseudohypoaldosteronism, type I, autosomal dominant
  1. Bowden SA, Cozzi C, Hickey SE, Thrush DL, Astbury C, Nuthakki S: Autosomal dominant pseudohypoaldosteronism type 1 in an infant with salt wasting crisis associated with urinary tract infection and obstructive uropathy. Case Rep Endocrinol. 2013;2013:524647. doi: 10.1155/2013/524647. Epub 2013 Dec 19. [PubMed:24455331 ]
Bartter Syndrome, Type 4B, Neonatal, With Sensorineural Deafness
  1. Nozu K, Inagaki T, Fu XJ, Nozu Y, Kaito H, Kanda K, Sekine T, Igarashi T, Nakanishi K, Yoshikawa N, Iijima K, Matsuo M: Molecular analysis of digenic inheritance in Bartter syndrome with sensorineural deafness. J Med Genet. 2008 Mar;45(3):182-6. doi: 10.1136/jmg.2007.052944. [PubMed:18310267 ]
Brown-Vialetto-Van Laere Syndrome 1
  1. Udhayabanu T, Subramanian VS, Teafatiller T, Gowda VK, Raghavan VS, Varalakshmi P, Said HM, Ashokkumar B: SLC52A2 [p.P141T] and SLC52A3 [p.N21S] causing Brown-Vialetto-Van Laere Syndrome in an Indian patient: First genetically proven case with mutations in two riboflavin transporters. Clin Chim Acta. 2016 Nov 1;462:210-214. doi: 10.1016/j.cca.2016.09.022. Epub 2016 Oct 1. [PubMed:27702554 ]
Familial partial lipodystrophy
  1. Akinci G, Topaloglu H, Demir T, Danyeli AE, Talim B, Keskin FE, Kadioglu P, Talip E, Altay C, Yaylali GF, Bilen H, Nur B, Demir L, Onay H, Akinci B: Clinical spectra of neuromuscular manifestations in patients with lipodystrophy: A multicenter study. Neuromuscul Disord. 2017 Oct;27(10):923-930. doi: 10.1016/j.nmd.2017.05.015. Epub 2017 Jun 1. [PubMed:28754454 ]
Lipodystrophy, Congenital Generalized
  1. Akinci G, Topaloglu H, Demir T, Danyeli AE, Talim B, Keskin FE, Kadioglu P, Talip E, Altay C, Yaylali GF, Bilen H, Nur B, Demir L, Onay H, Akinci B: Clinical spectra of neuromuscular manifestations in patients with lipodystrophy: A multicenter study. Neuromuscul Disord. 2017 Oct;27(10):923-930. doi: 10.1016/j.nmd.2017.05.015. Epub 2017 Jun 1. [PubMed:28754454 ]
Partial lipodystrophy
  1. Akinci G, Topaloglu H, Demir T, Danyeli AE, Talim B, Keskin FE, Kadioglu P, Talip E, Altay C, Yaylali GF, Bilen H, Nur B, Demir L, Onay H, Akinci B: Clinical spectra of neuromuscular manifestations in patients with lipodystrophy: A multicenter study. Neuromuscul Disord. 2017 Oct;27(10):923-930. doi: 10.1016/j.nmd.2017.05.015. Epub 2017 Jun 1. [PubMed:28754454 ]
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
  1. Caldeira Araujo H, Smit W, Verhoeven NM, Salomons GS, Silva S, Vasconcelos R, Tomas H, Tavares de Almeida I, Jakobs C, Duran M: Guanidinoacetate methyltransferase deficiency identified in adults and a child with mental retardation. Am J Med Genet A. 2005 Mar 1;133A(2):122-7. [PubMed:15651030 ]
  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
  1. Vanholder R, De Smet R, Glorieux G, Argiles A, Baurmeister U, Brunet P, Clark W, Cohen G, De Deyn PP, Deppisch R, Descamps-Latscha B, Henle T, Jorres A, Lemke HD, Massy ZA, Passlick-Deetjen J, Rodriguez M, Stegmayr B, Stenvinkel P, Tetta C, Wanner C, Zidek W: Review on uremic toxins: classification, concentration, and interindividual variability. Kidney Int. 2003 May;63(5):1934-43. doi: 10.1046/j.1523-1755.2003.00924.x. [PubMed:12675874 ]
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
  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 ]
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
  1. Ni Y, Xie G, Jia W: Metabonomics of human colorectal cancer: new approaches for early diagnosis and biomarker discovery. J Proteome Res. 2014 Sep 5;13(9):3857-70. doi: 10.1021/pr500443c. Epub 2014 Aug 14. [PubMed:25105552 ]
  2. Sinha R, Ahn J, Sampson JN, Shi J, Yu G, Xiong X, Hayes RB, Goedert JJ: Fecal Microbiota, Fecal Metabolome, and Colorectal Cancer Interrelations. PLoS One. 2016 Mar 25;11(3):e0152126. doi: 10.1371/journal.pone.0152126. eCollection 2016. [PubMed:27015276 ]
  3. Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]
Schizophrenia
  1. Cai HL, Li HD, Yan XZ, Sun B, Zhang Q, Yan M, Zhang WY, Jiang P, Zhu RH, Liu YP, Fang PF, Xu P, Yuan HY, Zhang XH, Hu L, Yang W, Ye HS: Metabolomic analysis of biochemical changes in the plasma and urine of first-episode neuroleptic-naive schizophrenia patients after treatment with risperidone. J Proteome Res. 2012 Aug 3;11(8):4338-50. doi: 10.1021/pr300459d. Epub 2012 Jul 26. [PubMed:22800120 ]
3-Methyl-crotonyl-glycinuria
  1. Thomsen JA, Lund AM, Olesen JH, Mohr M, Rasmussen J: Is L-Carnitine Supplementation Beneficial in 3-Methylcrotonyl-CoA Carboxylase Deficiency? JIMD Rep. 2015;21:79-88. doi: 10.1007/8904_2014_393. Epub 2015 Mar 3. [PubMed:25732994 ]
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)Download (PDF)
General References
  1. Sreekumar A, Poisson LM, Rajendiran TM, Khan AP, Cao Q, Yu J, Laxman B, Mehra R, Lonigro RJ, Li Y, Nyati MK, Ahsan A, Kalyana-Sundaram S, Han B, Cao X, Byun J, Omenn GS, Ghosh D, Pennathur S, Alexander DC, Berger A, Shuster JR, Wei JT, Varambally S, Beecher C, Chinnaiyan AM: Metabolomic profiles delineate potential role for sarcosine in prostate cancer progression. Nature. 2009 Feb 12;457(7231):910-4. doi: 10.1038/nature07762. [PubMed:19212411 ]
  2. Silwood CJ, Lynch E, Claxson AW, Grootveld MC: 1H and (13)C NMR spectroscopic analysis of human saliva. J Dent Res. 2002 Jun;81(6):422-7. [PubMed:12097436 ]
  3. A J, Trygg J, Gullberg J, Johansson AI, Jonsson P, Antti H, Marklund SL, Moritz T: Extraction and GC/MS analysis of the human blood plasma metabolome. Anal Chem. 2005 Dec 15;77(24):8086-94. [PubMed:16351159 ]
  4. 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 ]
  5. Vaidya VS, Bonventre JV: Mechanistic biomarkers for cytotoxic acute kidney injury. Expert Opin Drug Metab Toxicol. 2006 Oct;2(5):697-713. [PubMed:17014390 ]
  6. Kohnle M, Pietruck F, Kribben A, Philipp T, Heemann U, Witzke O: Ezetimibe for the treatment of uncontrolled hypercholesterolemia in patients with high-dose statin therapy after renal transplantation. Am J Transplant. 2006 Jan;6(1):205-8. [PubMed:16433776 ]
  7. Fostel J, Boneva R, Lloyd A: Exploration of the gene expression correlates of chronic unexplained fatigue using factor analysis. Pharmacogenomics. 2006 Apr;7(3):441-54. [PubMed:16610954 ]
  8. Mori A, Watanabe Y, Fujimoto N: Fluorometrical analysis of guanidino compounds in human cerebrospinal fluid. J Neurochem. 1982 Feb;38(2):448-50. [PubMed:7108550 ]
  9. Ullmann AJ, Sanz MA, Tramarin A, Barnes RA, Wu W, Gerlach BA, Krobot KJ, Gerth WC: Prospective study of amphotericin B formulations in immunocompromised patients in 4 European countries. Clin Infect Dis. 2006 Aug 15;43(4):e29-38. Epub 2006 Jul 10. [PubMed:16838223 ]
  10. Lebkowska U, Malyszko J, Brzosko S, Lebkowski W, Malyszko JS, Janica J, Kowalewski R, Gacko M, Mysliwiec M, Walecki J: Renal artery resistance index, thyroid hormones, and thyroid volume in the early kidney transplants recipients. Transplant Proc. 2006 Jan-Feb;38(1):62-5. [PubMed:16504665 ]
  11. Sarnak MJ, Katz R, Stehman-Breen CO, Fried LF, Jenny NS, Psaty BM, Newman AB, Siscovick D, Shlipak MG: Cystatin C concentration as a risk factor for heart failure in older adults. Ann Intern Med. 2005 Apr 5;142(7):497-505. [PubMed:15809461 ]
  12. Mancini GM, Catsman-Berrevoets CE, de Coo IF, Aarsen FK, Kamphoven JH, Huijmans JG, Duran M, van der Knaap MS, Jakobs C, Salomons GS: Two novel mutations in SLC6A8 cause creatine transporter defect and distinctive X-linked mental retardation in two unrelated Dutch families. Am J Med Genet A. 2005 Jan 30;132A(3):288-95. [PubMed:15690373 ]
  13. Shlipak MG, Katz R, Fried LF, Jenny NS, Stehman-Breen C, Newman AB, Siscovick D, Psaty BM, Sarnak MJ: Cystatin-C and mortality in elderly persons with heart failure. J Am Coll Cardiol. 2005 Jan 18;45(2):268-71. [PubMed:15653026 ]
  14. Rule AD, Larson TS, Bergstralh EJ, Slezak JM, Jacobsen SJ, Cosio FG: Using serum creatinine to estimate glomerular filtration rate: accuracy in good health and in chronic kidney disease. Ann Intern Med. 2004 Dec 21;141(12):929-37. [PubMed:15611490 ]
  15. Sherman DS, Fish DN, Teitelbaum I: Assessing renal function in cirrhotic patients: problems and pitfalls. Am J Kidney Dis. 2003 Feb;41(2):269-78. [PubMed:12552488 ]
  16. Benohr P, Grenz A, Hartmann JT, Muller GA, Blaschke S: Cystatin C--a marker for assessment of the glomerular filtration rate in patients with cisplatin chemotherapy. Kidney Blood Press Res. 2006;29(1):32-5. Epub 2006 Mar 2. [PubMed:16582575 ]
  17. Szmidt J, Galazka Z, Frunze S, Grochowiecki T, Nazarewski S, Durlik M, Jakimowicz T, Wojtaszek M, Grygiel K, Paczek L: Secondary kidney transplantation in a patient 16 years after simultaneous pancreas and kidney transplantation--a case report. Ann Transplant. 2006;11(1):40-2. [PubMed:17025029 ]
  18. Bengtsson C, Lapidus L, Stendahl C, Waldenstrom J: Hyperuricaemia and risk of cardiovascular disease and overall death. A 12-year follow-up of participants in the population study of women in Gothenburg, Sweden. Acta Med Scand. 1988;224(6):549-55. [PubMed:3207067 ]
  19. Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]
  20. Knuplez E, Marsche G: An Updated Review of Pro- and Anti-Inflammatory Properties of Plasma Lysophosphatidylcholines in the Vascular System. Int J Mol Sci. 2020 Jun 24;21(12). pii: ijms21124501. doi: 10.3390/ijms21124501. [PubMed:32599910 ]
  21. McDonald T, Drescher KM, Weber A, Tracy S: Creatinine inhibits bacterial replication. J Antibiot (Tokyo). 2012 Mar;65(3):153-156. doi: 10.1038/ja.2011.131. Epub 2012 Feb 1. [PubMed:22293916 ]
  22. Leland KM, McDonald TL, Drescher KM: Effect of creatine, creatinine, and creatine ethyl ester on TLR expression in macrophages. Int Immunopharmacol. 2011 Sep;11(9):1341-7. doi: 10.1016/j.intimp.2011.04.018. Epub 2011 May 14. [PubMed:21575742 ]