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Showing metabocard for L-Valine (HMDB0000883)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2023-05-30 20:56:03 UTC
HMDB IDHMDB0000883
Secondary Accession Numbers
  • HMDB0034366
  • HMDB00883
  • HMDB34366
Metabolite Identification
Common NameL-Valine
DescriptionValine (Val) or L-valine is an alpha-amino acid. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Amino acids are organic compounds that contain amino (-NH2) and carboxyl (-COOH) functional groups, along with a side chain (R group) specific to each amino acid. L-valine is one of 20 proteinogenic amino acids, i.e., the amino acids used in the biosynthesis of proteins. Valine is found in all organisms ranging from bacteria to plants to animals. It is classified as a non-polar, uncharged (at physiological pH) aliphatic amino acid. Valine was first isolated from casein in 1901 by Hermann Emil Fischer. The name valine comes from valeric acid, which in turn is named after the plant valerian due to the presence of valine in the roots of the plant. Valine is essential in humans, meaning the body cannot synthesize it, and it must be obtained from the diet. Human dietary sources are foods that contain protein, such as meats, dairy products, soy products, beans and legumes. L-valine is a branched chain amino acid (BCAA). The BCAAs consist of leucine, valine and isoleucine (and occasionally threonine). BCAAs are essential amino acids whose carbon structure is marked by a branch point at the beta-carbon position. BCAAs are critical to human life and are particularly involved in stress, energy and muscle metabolism. BCAA supplementation as therapy, both oral and intravenous, in human health and disease holds great promise. BCAAs have different metabolic routes, with valine going solely to carbohydrates (glucogenic), leucine solely to fats (ketogenic) and isoleucine being both a glucogenic and a ketogenic amino acid. The different metabolism accounts for different requirements for these essential amino acids in humans: 12 mg/kg, 14 mg/kg and 16 mg/kg of valine, leucine and isoleucine respectively. Like other branched-chain amino acids, the catabolism of valine starts with the removal of the amino group by transamination, giving alpha-ketoisovalerate, an alpha-keto acid, which is converted to isobutyryl-CoA through oxidative decarboxylation by the branched-chain alpha-ketoacid dehydrogenase complex. This is further oxidised and rearranged to succinyl-CoA, which can enter the citric acid cycle. Furthermore, these amino acids have different deficiency symptoms. Valine deficiency is marked by neurological defects in the brain, while isoleucine deficiency is marked by muscle tremors. Many types of inborn errors of BCAA metabolism exist, and are marked by various abnormalities. The most common form is the maple syrup urine disease, marked by a characteristic urinary odor. Other abnormalities are associated with a wide range of symptoms, such as mental retardation, ataxia, hypoglycemia, spinal muscle atrophy, rash, vomiting and excessive muscle movement. Most forms of BCAA metabolism errors are corrected by dietary restriction of BCAA and at least one form is correctable by supplementation with 10 mg of biotin daily. BCAA are decreased in patients with liver disease, such as hepatitis, hepatic coma, cirrhosis, extrahepatic biliary atresia or portacaval shunt. Valine in particular, has been established as a useful supplemental therapy to the ailing liver. Valine, like other branched-chain amino acids, is associated with insulin resistance: higher levels of valine are observed in the blood of diabetic mice, rats, and humans (PMID: 25287287 ). Mice fed a valine deprivation diet for one day have improved insulin sensitivity and feeding of a valine deprivation diet for one week significantly decreases blood glucose levels (PMID: 24684822 ). In diet-induced obese and insulin resistant mice, a diet with decreased levels of valine and the other branched-chain amino acids results in reduced adiposity and improved insulin sensitivity (PMID: 29266268 ). In sickle-cell disease, valine substitutes for the hydrophilic amino acid glutamic acid in hemoglobin. Because valine is hydrophobic, the hemoglobin does not fold correctly. Hypervalinemia is another example of an inborn error of metabolism involving valine.
Structure
Data?1676999716
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0000883 (L-Valine)


  Mrv1652309272007472D          

  8  7  0  0  0  0            999 V2000
    0.7145    0.9281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.3094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.3094    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -1.1344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  4  5  1  1  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
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3D MOL for HMDB0000883 (L-Valine)

HMDB0000883
     RDKit          3D
L-Valine
 19 18  0  0  0  0  0  0  0  0999 V2000
   -1.0641   -0.6353    1.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5362   -0.5329    0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6691   -0.2403   -0.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5204    0.5286   -0.1214 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9887    0.5818   -1.4679 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6687    0.3594    0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4913    0.2883    1.9951 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9362    0.2786    0.2686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2368    0.3656    1.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4668   -1.2844    2.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0806   -1.1195    1.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0561   -1.5170   -0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9444   -1.1834   -1.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5921    0.1133   -0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4352    0.5512   -1.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0067    1.5052    0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4534    1.1541   -2.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4383   -0.2587   -1.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5776    1.0455    0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  1
  5 17  1  0
  5 18  1  0
  8 19  1  0
M  END
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3D SDF for HMDB0000883 (L-Valine)


  Mrv1652309272007472D          

  8  7  0  0  0  0            999 V2000
    0.7145    0.9281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.3094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.3094    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -1.1344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  4  5  1  1  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0000883

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)[C@H](N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1

> <INCHI_KEY>
KZSNJWFQEVHDMF-BYPYZUCNSA-N

> <FORMULA>
C5H11NO2

> <MOLECULAR_WEIGHT>
117.1463

> <EXACT_MASS>
117.078978601

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
12.191412403732404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-methylbutanoic acid

> <ALOGPS_LOGP>
-2.29

> <JCHEM_LOGP>
-1.953136464200883

> <ALOGPS_LOGS>
0.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7172733818557755

> <JCHEM_PKA_STRONGEST_BASIC>
9.599176382928611

> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999

> <JCHEM_REFRACTIVITY>
29.4929

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-valine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0000883 (L-Valine)

HMDB0000883
     RDKit          3D
L-Valine
 19 18  0  0  0  0  0  0  0  0999 V2000
   -1.0641   -0.6353    1.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5362   -0.5329    0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6691   -0.2403   -0.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5204    0.5286   -0.1214 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9887    0.5818   -1.4679 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6687    0.3594    0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4913    0.2883    1.9951 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9362    0.2786    0.2686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2368    0.3656    1.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4668   -1.2844    2.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0806   -1.1195    1.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0561   -1.5170   -0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9444   -1.1834   -1.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5921    0.1133   -0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4352    0.5512   -1.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0067    1.5052    0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4534    1.1541   -2.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4383   -0.2587   -1.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5776    1.0455    0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  1
  5 17  1  0
  5 18  1  0
  8 19  1  0
M  END
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PDB for HMDB0000883 (L-Valine)

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  O   UNK     0       1.334   1.732   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.334   0.192   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.667  -0.578   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.000  -0.578   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       0.000  -2.118   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -1.334   0.192   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   1.732   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667  -0.578   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0000883 (L-Valine)

COMPND    HMDB0000883
HETATM    1  C1  UNL     1      -1.064  -0.635   1.437  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.536  -0.533   0.049  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.669  -0.240  -0.902  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.520   0.529  -0.121  1.00  0.00           C  
HETATM    5  N1  UNL     1       0.989   0.582  -1.468  1.00  0.00           N  
HETATM    6  C5  UNL     1       1.669   0.359   0.770  1.00  0.00           C  
HETATM    7  O1  UNL     1       1.491   0.288   1.995  1.00  0.00           O  
HETATM    8  O2  UNL     1       2.936   0.279   0.269  1.00  0.00           O  
HETATM    9  H1  UNL     1      -1.237   0.366   1.861  1.00  0.00           H  
HETATM   10  H2  UNL     1      -0.467  -1.284   2.104  1.00  0.00           H  
HETATM   11  H3  UNL     1      -2.081  -1.120   1.376  1.00  0.00           H  
HETATM   12  H4  UNL     1      -0.056  -1.517  -0.204  1.00  0.00           H  
HETATM   13  H5  UNL     1      -1.944  -1.183  -1.456  1.00  0.00           H  
HETATM   14  H6  UNL     1      -2.592   0.113  -0.363  1.00  0.00           H  
HETATM   15  H7  UNL     1      -1.435   0.551  -1.636  1.00  0.00           H  
HETATM   16  H8  UNL     1       0.007   1.505   0.077  1.00  0.00           H  
HETATM   17  H9  UNL     1       0.453   1.154  -2.116  1.00  0.00           H  
HETATM   18  H10 UNL     1       1.438  -0.259  -1.828  1.00  0.00           H  
HETATM   19  H11 UNL     1       3.578   1.046   0.156  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3    4   12
CONECT    3   13   14   15
CONECT    4    5    6   16
CONECT    5   17   18
CONECT    6    7    7    8
CONECT    8   19
END
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SMILES for HMDB0000883 (L-Valine)

CC(C)[C@H](N)C(O)=O
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INCHI for HMDB0000883 (L-Valine)

InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(2S)-2-Amino-3-methylbutanoic acidChEBI
(S)-ValineChEBI
2-Amino-3-methylbutyric acidChEBI
L-(+)-alpha-Aminoisovaleric acidChEBI
L-alpha-Amino-beta-methylbutyric acidChEBI
L-ValinChEBI
VChEBI
ValChEBI
VALINEChEBI
(2S)-2-Amino-3-methylbutanoateGenerator
2-Amino-3-methylbutyrateGenerator
L-(+)-a-AminoisovalerateGenerator
L-(+)-a-Aminoisovaleric acidGenerator
L-(+)-alpha-AminoisovalerateGenerator
L-(+)-Α-aminoisovalerateGenerator
L-(+)-Α-aminoisovaleric acidGenerator
L-a-Amino-b-methylbutyrateGenerator
L-a-Amino-b-methylbutyric acidGenerator
L-alpha-Amino-beta-methylbutyrateGenerator
L-Α-amino-β-methylbutyrateGenerator
L-Α-amino-β-methylbutyric acidGenerator
(S)-2-Amino-3-methyl-butanoateHMDB
(S)-2-Amino-3-methyl-butanoic acidHMDB
(S)-2-Amino-3-methylbutanoateHMDB
(S)-2-Amino-3-methylbutanoic acidHMDB
(S)-2-Amino-3-methylbutyrateHMDB
(S)-2-Amino-3-methylbutyric acidHMDB
(S)-a-Amino-b-methylbutyrateHMDB
(S)-a-Amino-b-methylbutyric acidHMDB
(S)-alpha-Amino-beta-methylbutyrateHMDB
(S)-alpha-Amino-beta-methylbutyric acidHMDB
2-Amino-3-methylbutanoateHMDB
2-Amino-3-methylbutanoic acidHMDB
L ValineHMDB
Chemical FormulaC5H11NO2
Average Molecular Weight117.1463
Monoisotopic Molecular Weight117.078978601
IUPAC Name(2S)-2-amino-3-methylbutanoic acid
Traditional NameL-valine
CAS Registry Number72-18-4
SMILES
CC(C)[C@H](N)C(O)=O
InChI Identifier
InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1
InChI KeyKZSNJWFQEVHDMF-BYPYZUCNSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as valine and derivatives. Valine and derivatives are compounds containing valine or a derivative thereof resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentValine and derivatives
Alternative Parents
Substituents
  • Valine or derivatives
  • Alpha-amino acid
  • L-alpha-amino acid
  • Branched fatty acid
  • Methyl-branched fatty acid
  • Fatty acid
  • Fatty acyl
  • Amino acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organic oxide
  • Organopnictogen compound
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Organic oxygen compound
  • Amine
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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 Point295 - 300 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility58.5 mg/mLNot Available
LogP-2.26HANSCH,C ET AL. (1995)
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M-H]-Baker132.87730932474
[M-H]-MetCCS_test_neg123.230932474
[M-H]-Astarita_neg124.030932474
[M+H]+Baker134.28530932474
[M-H]-Not Available128.0http://allccs.zhulab.cn/database/detail?ID=AllCCS00000091
[M+H]+Not Available134.285http://allccs.zhulab.cn/database/detail?ID=AllCCS00000091
Predicted Molecular Properties
PropertyValueSource
Water Solubility214 g/LALOGPS
logP-2.3ALOGPS
logP-2ChemAxon
logS0.26ALOGPS
pKa (Strongest Acidic)2.72ChemAxon
pKa (Strongest Basic)9.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area63.32 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity29.49 m³·mol⁻¹ChemAxon
Polarizability12.19 ųChemAxon
Number of Rings0ChemAxon
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]+126.57931661259
DarkChem[M-H]-120.1131661259
AllCCS[M+H]+129.49332859911
AllCCS[M-H]-126.26832859911
DeepCCS[M+H]+124.70230932474
DeepCCS[M-H]-121.47730932474
DeepCCS[M-2H]-158.33630932474
DeepCCS[M+Na]+133.33130932474
AllCCS[M+H]+129.532859911
AllCCS[M+H-H2O]+125.332859911
AllCCS[M+NH4]+133.432859911
AllCCS[M+Na]+134.532859911
AllCCS[M-H]-126.332859911
AllCCS[M+Na-2H]-129.632859911
AllCCS[M+HCOO]-133.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
L-ValineCC(C)[C@H](N)C(O)=O1894.8Standard polar33892256
L-ValineCC(C)[C@H](N)C(O)=O1050.5Standard non polar33892256
L-ValineCC(C)[C@H](N)C(O)=O1351.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
L-Valine,1TMS,isomer #1CC(C)[C@H](N)C(=O)O[Si](C)(C)C1092.6Semi standard non polar33892256
L-Valine,1TMS,isomer #2CC(C)[C@H](N[Si](C)(C)C)C(=O)O1177.2Semi standard non polar33892256
L-Valine,2TMS,isomer #1CC(C)[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C1222.1Semi standard non polar33892256
L-Valine,2TMS,isomer #1CC(C)[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C1209.9Standard non polar33892256
L-Valine,2TMS,isomer #1CC(C)[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C1320.5Standard polar33892256
L-Valine,2TMS,isomer #2CC(C)[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1400.9Semi standard non polar33892256
L-Valine,2TMS,isomer #2CC(C)[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1236.3Standard non polar33892256
L-Valine,2TMS,isomer #2CC(C)[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1460.2Standard polar33892256
L-Valine,3TMS,isomer #1CC(C)[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1445.4Semi standard non polar33892256
L-Valine,3TMS,isomer #1CC(C)[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1341.8Standard non polar33892256
L-Valine,3TMS,isomer #1CC(C)[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1305.0Standard polar33892256
L-Valine,1TBDMS,isomer #1CC(C)[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C1316.6Semi standard non polar33892256
L-Valine,1TBDMS,isomer #2CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O1414.4Semi standard non polar33892256
L-Valine,2TBDMS,isomer #1CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C1646.2Semi standard non polar33892256
L-Valine,2TBDMS,isomer #1CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C1644.8Standard non polar33892256
L-Valine,2TBDMS,isomer #1CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C1633.6Standard polar33892256
L-Valine,2TBDMS,isomer #2CC(C)[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1805.3Semi standard non polar33892256
L-Valine,2TBDMS,isomer #2CC(C)[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1677.0Standard non polar33892256
L-Valine,2TBDMS,isomer #2CC(C)[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1691.8Standard polar33892256
L-Valine,3TBDMS,isomer #1CC(C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2067.4Semi standard non polar33892256
L-Valine,3TBDMS,isomer #1CC(C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1993.0Standard non polar33892256
L-Valine,3TBDMS,isomer #1CC(C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1742.5Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - L-Valine GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (2 TMS)splash10-0006-0910000000-23bfcf2795f71f458bda2014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - L-Valine GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (2 TMS)splash10-0006-0920000000-7892bb9d4d9afcc234102014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - L-Valine GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (2 TMS)splash10-0006-0910000000-f2491152816b9c5dc7ed2014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - L-Valine GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (1 TMS)splash10-0znj-1900000000-7c976d7c11a402db399f2014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - L-Valine GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (2 TMS)splash10-00dl-8910000000-78e8ee971ad7298c23cd2014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - L-Valine GC-MS (1 TMS)splash10-00di-9200000000-805e6724e5181af78c812014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - L-Valine GC-MS (2 TMS)splash10-0006-0910000000-a212771a5ea868139d5a2014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - L-Valine EI-B (Non-derivatized)splash10-059t-0900000000-7b8e4e98ac9158bf26d92017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - L-Valine EI-B (Non-derivatized)splash10-0006-0910000000-9079324093be9a14d47a2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - L-Valine GC-EI-TOF (Non-derivatized)splash10-0006-0910000000-23bfcf2795f71f458bda2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - L-Valine GC-EI-TOF (Non-derivatized)splash10-0006-0920000000-7892bb9d4d9afcc234102017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - L-Valine GC-EI-TOF (Non-derivatized)splash10-0006-0910000000-f2491152816b9c5dc7ed2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - L-Valine GC-EI-TOF (Non-derivatized)splash10-0znj-1900000000-7c976d7c11a402db399f2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - L-Valine GC-EI-QQ (Non-derivatized)splash10-000i-2920000000-1628d46d5520c5f20de82017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - L-Valine GC-EI-TOF (Non-derivatized)splash10-00dl-8910000000-78e8ee971ad7298c23cd2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - L-Valine GC-MS (Non-derivatized)splash10-00di-9200000000-805e6724e5181af78c812017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - L-Valine GC-MS (Non-derivatized)splash10-0006-0910000000-a212771a5ea868139d5a2017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-Valine GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dl-9000000000-602d1e01bc7567493e4c2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-Valine GC-MS (1 TMS) - 70eV, Positivesplash10-00dl-9500000000-a758682a7aafbd0d553e2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-Valine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-Valine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-Valine GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-Valine GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-Valine GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-06Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-05fr-9000000000-5d10fb7acd70b2f433682018-05-25Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Valine Quattro_QQQ 10V, Positive-QTOF (Annotated)splash10-00di-9000000000-67498a3295a1fe788c4b2012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Valine Quattro_QQQ 25V, Positive-QTOF (Annotated)splash10-0a4i-9000000000-fb359f44fcf1b83ee14d2012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Valine Quattro_QQQ 40V, Positive-QTOF (Annotated)splash10-0a4i-9000000000-8e5f620c04615765a0622012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Valine LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive-QTOFsplash10-014r-0900000000-619d80cc41221405e0bd2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Valine LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive-QTOFsplash10-00di-9000000000-17ab53cec2e6b727c3e92012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Valine LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive-QTOFsplash10-00di-9000000000-0dfbcc85d6423af91eda2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Valine LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive-QTOFsplash10-014l-4900000000-c50d79ba3a5013bcf29f2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Valine LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive-QTOFsplash10-0uxr-0900000000-67a7784963ec75cecaa02012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Valine LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive-QTOFsplash10-00di-9000000000-4569516f23d8a712b4342012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Valine LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive-QTOFsplash10-001i-0900000000-d928cac1226f19b8edc32012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Valine LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive-QTOFsplash10-0udi-0900000000-34059351f2cbd94a8acc2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Valine LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negative-QTOFsplash10-014i-0900000000-a36d8d68a6705027415f2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Valine LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negative-QTOFsplash10-014i-0900000000-1a5d8f4c1b293de18fed2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Valine LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negative-QTOFsplash10-014i-0900000000-b410df2c18dfc8ab71652012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Valine LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positive-QTOFsplash10-0gi0-6900000000-c87ff036e3a5d15b76702012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Valine LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positive-QTOFsplash10-00di-9000000000-561b3b28fa82e0b106582012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Valine LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positive-QTOFsplash10-05fr-9000000000-11e7c0a3d5cf8e4dedfe2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Valine LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positive-QTOFsplash10-0a4i-9000000000-6a6f8cd9629b0f09469c2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Valine LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positive-QTOFsplash10-0a4i-9000000000-4518f691bbda5739c0f12012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Valine CE-ESI-TOF (CE-system connected to 6210 Time-of-Flight MS, Agilent) , Positive-QTOFsplash10-014i-0900000000-a931cfc8207edac337752012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Valine LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Positive-QTOFsplash10-00di-9000000000-430332b13b8c6368136b2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Valine LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Negative-QTOFsplash10-014i-0900000000-ffb286a8ae38a0a3e6d22012-08-31HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Valine 10V, Positive-QTOFsplash10-00xr-9500000000-bb54662a5fd1dd142d902016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Valine 20V, Positive-QTOFsplash10-00di-9000000000-1f7d9c10db4226a383c12016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Valine 40V, Positive-QTOFsplash10-05fu-9000000000-f6d7e45bb3f3436e5eb72016-09-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Experimental 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, experimental)2012-12-04Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Experimental 1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, experimental)2021-10-10Wishart LabView Spectrum
Experimental 2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 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
  • Extracellular
  • Mitochondria
Biospecimen Locations
  • Blood
  • Breast Milk
  • Cerebrospinal Fluid (CSF)
  • Feces
  • Saliva
  • Sweat
  • Urine
Tissue Locations
  • Epidermis
  • Fibroblasts
  • Placenta
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified212.3 +/- 61.3 uMAdult (>18 years old)BothNormal details
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
BloodDetected and Quantified266.3 +/- 61 uMAdult (>18 years old)BothNormal details
BloodDetected and Quantified75-265 uMNewborn (0-30 days old)Both
Normal
    • BC Children's Hos...
 details
BloodDetected and Quantified71-280 uMInfant (1 - 3 months old)Both
Normal
    • BC Children's Hos...
 details
BloodDetected and Quantified65-325 uMChildren (3 months - 6 years old)Both
Normal
    • BC Children's Hos...
 details
BloodDetected and Quantified115-385 uMChildren (6 - 18 years old)Both
Normal
    • BC Children's Hos...
 details
BloodDetected and Quantified74-321 uMChildren (1 - 18 years old)Not Specified
Normal		 details
BloodDetected and Quantified233.0 (190.0-276.0) uMAdult (>18 years old)BothNormal details
BloodDetected and Quantified238 (206-272) uMNewborn (0-30 days old)Not Available
Normal		 details
BloodDetected and Quantified130.0 +/- 50.0 uMNewborn (0-30 days old)Not SpecifiedNormal
    • Geigy Scientific ...
 details
BloodDetected and Quantified232.0 +/- 28.0 uMChildren (1-13 years old)MaleNormal
    • Geigy Scientific ...
 details
BloodDetected and Quantified252.0 +/- 37.0 uMAdult (>18 years old)MaleNormal
    • Geigy Scientific ...
 details
BloodDetected and Quantified209.0 +/- 31.0 uMAdult (>18 years old)FemaleNormal
    • Geigy Scientific ...
 details
BloodDetected and Quantified142-278 uMAdolescent (13-18 years old)Not Specified
Normal		 details
BloodDetected and Quantified158-310 uMInfant (0-1 year old)Not SpecifiedNormal details
BloodDetected and Quantified119-336 uMAdult (>18 years old)Not SpecifiedNormal details
BloodDetected and Quantified133-273 uMChildren (1-13 years old)Not SpecifiedNormal details
BloodDetected and Quantified257 +/- 39 uMAdult (>18 years old)MaleNormal details
BloodDetected and Quantified210 +/- 19 uMAdult (>18 years old)FemaleNormal details
BloodDetected and Quantified248 (206-304) uMInfant (0-1 year old)Not Available
Normal		 details
BloodDetected and Quantified260.7 +/- 39.7 uMChildren (1 - 13 years old)Not Specified
Normal		 details
BloodDetected and Quantified209 +/- 31 uMAdult (>18 years old)FemaleNormal
    • Geigy Scientific ...
 details
BloodDetected and Quantified243.6 +/- 45.2 uMAdult (>18 years old)BothNormal details
BloodDetected and Quantified252 +/- 37 uMAdult (>18 years old)MaleNormal
    • Geigy Scientific ...
 details
BloodDetected and Quantified130.9(114.6-157.3) uMChildren (1-13 uears old)Both
Normal		 details
BloodDetected and Quantified181 +/- 20 uMChildren (1 - 13 years old)Not SpecifiedNormal
    • Geigy Scientific ...
 details
BloodDetected and Quantified140.0-300.0 uMAdult (>18 years old)Both
Normal		 details
Breast MilkDetected and Quantified48.7 +/- 11.2 uMAdult (>18 years old)Female
Normal		 details
Cerebrospinal Fluid (CSF)Detected and Quantified20.0 (10.0-30.0) uMAdult (>18 years old)BothNormal details
Cerebrospinal Fluid (CSF)Detected and Quantified19 +/- 13 uMAdult (>18 years old)BothNormal details
Cerebrospinal Fluid (CSF)Detected and Quantified15.0 +/- 2.8 uMAdult (>18 years old)BothNormal
    • Geigy Scientific ...
 details
Cerebrospinal Fluid (CSF)Detected and Quantified23.8 +/- 4.5 uMAdult (>18 years old)Not SpecifiedNormal details
Cerebrospinal Fluid (CSF)Detected and Quantified23.9 +/- 6.9 uMAdult (>18 years old)MaleNormal details
Cerebrospinal Fluid (CSF)Detected and Quantified14.5 +/- 5.0 uMAdult (>18 years old)FemaleNormal details
Cerebrospinal Fluid (CSF)Detected and Quantified18.1 +/- 10.1 uMAdult (>18 years old)Not SpecifiedNormal details
Cerebrospinal Fluid (CSF)Detected and Quantified7.5-23 uMChildren (0 - 10 years old)Both
Normal
    • BC Children's Hos...
 details
Cerebrospinal Fluid (CSF)Detected and Quantified4-32 uMAdolescent (>11 years old)Both
Normal
    • BC Children's Hos...
 details
FecesDetected and Quantified4719 nmol/g wet fecesAdult (>18 years old)Not Specified
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)MaleNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal 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 QuantifiedInfant (0-1 year old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not Specified
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothNormal details
FecesDetected and Quantified66298.864 (26775.636-105822.0931) nmol/g wet fecesInfant (0-1 year old)Not Specified
Normal		 details
FecesDetected and Quantified46352.296 (19804.296-72900.296) nmol/g wet fecesInfant (0-1 year old)Not Specified
Normal		 details
FecesDetected and Quantified68091.495 (36080.240-100102.749) nmol/g wet fecesInfant (0-1 year old)Not Specified
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedChildren (6 - 18 years old)Not SpecifiedNormal 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 QuantifiedNot SpecifiedNot Specified
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)FemaleNormal details
FecesDetected and Quantified49.596 +/- 55.0594 nmol/g wet fecesNot SpecifiedNot Specified
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)FemaleNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedInfant (0-1 year 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 but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected and Quantified1440 +/- 810 nmol/g wet fecesAdult (>18 years old)Both
Normal		 details
FecesDetected and Quantified2023 +/- 842 nmol/g wet fecesAdult (>18 years old)Female
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
FecesDetected and Quantified250 +/- 230 nmol/g wet fecesAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal 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 Quantified4408 nmol/g wet fecesAdult (>18 years old)Not Specified
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
FecesDetected and Quantified4027 nmol/g wet fecesAdult (>18 years old)Not Specified
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
SalivaDetected and Quantified>10 uMAdult (>18 years old)BothNormal 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 but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
SalivaDetected and Quantified11.3 +/- 9.4 uMAdult (>18 years old)Male
Normal		 details
SalivaDetected and Quantified16.2 +/- 12.3 uMAdult (>18 years old)Male
Normal		 details
SalivaDetected and Quantified6.3 +/- 5.4 uMAdult (>18 years old)Male
Normal		 details
SalivaDetected and Quantified3.63 +/- 1.66 uMAdult (>18 years old)BothNormal
    • Sugimoto et al. (...
 details
SalivaDetected and Quantified47.97 +/- 33.60 uMAdult (>18 years old)BothNormal
    • Zerihun T. Dame, ...
 details
SalivaDetected and Quantified10.2 +/- 8 uMAdult (>18 years old)Male
Normal		 details
SalivaDetected and Quantified8.45 +/- 6.82 uMAdult (>18 years old)FemaleNormal details
SweatDetected and Quantified110-430 uMAdult (60 years old)Male
Normal		 details
SweatDetected and Quantified70 uMAdult (40 years old)Male
Normal		 details
SweatDetected but not QuantifiedNot QuantifiedAdult BothNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)MaleNormal details
UrineDetected and Quantified5.5 (2.7-9.8) umol/mmol creatinineAdult (>18 years old)Both
Normal		 details
UrineDetected and Quantified5-24 umol/mmol creatinineNewborn (0-30 days old)Both
Normal		 details
UrineDetected and Quantified1.81-10.29 umol/mmol creatinineChildren (1-13 years old)Not SpecifiedNormal details
UrineDetected and Quantified8.93 +/- 12.44 umol/mmol creatinineNewborn (0-30 days old)Both
Normal		 details
UrineDetected and Quantified10.52 +/- 15.83 umol/mmol creatinineNewborn (0-30 days old)Both
Normal		 details
UrineDetected and Quantified18.20 +/- 20.35 umol/mmol creatinineNewborn (0-30 days old)Both
Normal		 details
UrineDetected and Quantified4.93 umol/mmol creatinineAdult (>18 years old)BothNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
UrineDetected and Quantified<8.48 umol/mmol creatinineAdolescent (13-18 years old)Not SpecifiedNormal details
UrineDetected and Quantified12.30 +/- 7.69 umol/mmol creatinineAdult (>18 years old)Not SpecifiedNormal details
UrineDetected and Quantified<5.98-25.62 umol/mmol creatinineAdult (>18 years old)BothNormal
    • David F. Putnam C...
 details
UrineDetected and Quantified0.99-18.44 umol/mmol creatinineNewborn (0-30 days old)BothNormal details
UrineDetected and Quantified5.07(1.87-18.86) umol/mmol creatinineNewborn (0-30 days old)FemaleNormal details
UrineDetected and Quantified6.57(0.74-16.98) umol/mmol creatinineNewborn (0-30 days old)MaleNormal details
UrineDetected and Quantified1.24-6.90 umol/mmol creatinineAdult (>18 years old)Not SpecifiedNormal details
UrineDetected and Quantified1.7-3.4 umol/mmol creatinineAdult (>18 years old)FemaleNormal details
UrineDetected and Quantified2.327 +/- 1.220 umol/mmol creatinineAdult (>18 years old)FemaleNormal
    • Geigy Scientific ...
 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected and Quantified1.373 +/- 1.620 umol/mmol creatinineChildren (1 - 13 years old)FemaleNormal
    • Geigy Scientific ...
 details
UrineDetected and Quantified3.113 +/- 1.0400 umol/mmol creatinineAdult (>18 years old)MaleNormal
    • Geigy Scientific ...
 details
UrineDetected and Quantified2.88 umol/mmol creatinineAdult (>18 years old)MaleNormal
    • Shaykhutdinov RA,...
 details
UrineDetected and Quantified1.24-23.86 umol/mmol creatinineInfant (0-1 year old)Not SpecifiedNormal details
UrineDetected and Quantified1.700 +/- 0.813 umol/mmol creatinineChildren (1 - 13 years old)MaleNormal
    • Geigy Scientific ...
 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
UrineDetected and Quantified0.0177 - 0.0353 umol/mmol creatinineAdult (>18 years old)BothNormal details
UrineDetected and Quantified0.19-33.05 umol/mmol creatinineNewborn (0-30 days old)Male
Normal		 details
UrineDetected and Quantified0.79-21.28 umol/mmol creatinineNewborn (0-30 days old)Female
Normal		 details
UrineDetected and Quantified3.89 +/- 7.70 umol/mmol creatinineNewborn (0-30 days old)Male
Normal		 details
UrineDetected and Quantified5.93 +/- 5.74 umol/mmol creatinineNewborn (0-30 days old)Female
Normal		 details
UrineDetected and Quantified7.95 +/- 6.85 umol/mmol creatinineChildren (0-2 years old)Male
Normal		 details
UrineDetected and Quantified7.960 +/- 6.99 umol/mmol creatinineChildren (0-2 years old)Female
Normal		 details
UrineDetected and Quantified6.9 +/- 3.858 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Normal
    • Analysis of 30 no...
 details
UrineDetected and Quantified0.6 +/- 0.3 umol/mmol creatinineNewborn (0-30 days old)Both
Normal		 details
UrineDetected and Quantified3.15 +/- 1.49 umol/mmol creatinineAdult (>18 years old)BothNormal details
UrineDetected and Quantified0.8 +/- 0.3 umol/mmol creatinineInfant (1 - 6 months old)Both
Normal		 details
UrineDetected and Quantified4.3 (2.4-10.4) umol/mmol creatinineAdult (>18 years old)Both
Normal		 details
UrineDetected and Quantified1.1 +/-0.3 umol/mmol creatinineInfant (6 months - <1 year old)Both
Normal		 details
UrineDetected and Quantified1.24-23.87 umol/mmol creatinineChildren (1-13 years old)Not SpecifiedNormal details
UrineDetected and Quantified11.58 (8.51 – 15.04) umol/mmol creatinineAdult (>18 years old)BothNormal
    • Lorena Ivona ŞTEF...
 details
UrineDetected and Quantified3.4 (2.0-7.7) umol/mmol creatinineAdult (>18 years old)Both
Normal		 details
UrineDetected and Quantified54.89 (19.11-90.67) umol/mmol creatinineNewborn (0-30 days old)BothNormal
    • Geigy Scientific ...
    • West Cadwell, N.J...
    • Basel, Switzerlan...
 details
UrineDetected and Quantified1.67 +/- 0.80 umol/mmol creatinineChildren (1-13 years old)MaleNormal
    • Geigy Scientific ...
    • West Cadwell, N.J...
    • Basel, Switzerlan...
 details
UrineDetected and Quantified3.17 - 24.42 umol/mmol creatinineNewborn (0-30 days old)Both
Normal
    • BC Children's Hos...
 details
UrineDetected and Quantified3.0 +/- 1.0 umol/mmol creatinineAdult (>18 years old)MaleNormal
    • Geigy Scientific ...
    • West Cadwell, N.J...
    • Basel, Switzerlan...
 details
UrineDetected and Quantified4.07 - 17.98 umol/mmol creatinineInfant (1 - 6 months old)Both
Normal
    • BC Children's Hos...
 details
UrineDetected and Quantified2.3 +/- 1.2 umol/mmol creatinineAdult (>18 years old)FemaleNormal
    • Geigy Scientific ...
    • West Cadwell, N.J...
    • Basel, Switzerlan...
 details
UrineDetected and Quantified5.99 - 17.98 umol/mmol creatinineInfant (6 months - <1 year old)Both
Normal
    • BC Children's Hos...
 details
UrineDetected and Quantified6.90 - 19.79 umol/mmol creatinineChildren (1 - 2 years old)Both
Normal
    • BC Children's Hos...
 details
UrineDetected and Quantified5.99 - 18.88 umol/mmol creatinineChildren (2 - 4 years old)Both
Normal
    • BC Children's Hos...
 details
UrineDetected and Quantified3.28 - 16.05 umol/mmol creatinineChildren (4 - 13 years old)Both
Normal
    • BC Children's Hos...
 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
UrineDetected and Quantified3.28 - 12.44 umol/mmol creatinineAdolescent (13 - 21 years old)Both
Normal
    • BC Children's Hos...
 details
UrineDetected and Quantified3.28 - 12.44 umol/mmol creatinineAdult (>21 years old)Both
Normal
    • BC Children's Hos...
 details
UrineDetected and Quantified1.9-2.9 umol/mmol creatinineAdult (>18 years old)MaleNormal details
UrineDetected and Quantified2 umol/mmol creatinineAdult (>18 years old)BothNormal details
UrineDetected and Quantified<15.72 umol/mmol creatinineChildren (1-13 years old)Not SpecifiedNormal details
UrineDetected and Quantified3.355(1.118-5.592) umol/mmol creatinineAdult (>18 years old)BothNormal
      Not Available
 details
UrineDetected and Quantified8.60 (5.47-18.58) umol/mmol creatinineNewborn (0-30 days old)Both
Normal
    • Analysis of 40 NI...
 details
UrineDetected and Quantified9.3735 +/- 3.2488 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Normal
    • Analysis of 30 no...
 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Oesophageal cancer		 details
BloodDetected and Quantified117.1 (33.4) uMAdult (>18 years old)FemaleDown syndrome pregnancy details
BloodDetected and Quantified114.8 (34.9) uMAdult (>18 years old)FemalePregnancy details
BloodDetected and Quantified844 uMChildren (1-13 years old)Female
Maple syrup urine disease
    • Peritoneal dialys...
 details
BloodDetected and Quantified247.7 +/- 72.7 uMChildren (1-13 years old)Both
Obesity
    • Metabolomics reve...
 details
BloodDetected and Quantified278.1 +/- 62.4 uMChildren (1-13 years old)Both
Obesity
    • Metabolomics reve...
 details
BloodDetected and Quantified144.2 +/- 61.4 uMAdult (>18 years old)BothHeart Transplant details
BloodDetected and Quantified81.0 - 122.0 uMNewborn (0-30 days old)BothPhenylketonuria details
BloodDetected and Quantified193.0 (184.0-201.0) uMAdult (>18 years old)Both
Epilepsy		 details
BloodDetected and Quantified202.0 (194.0-209.0) uMAdult (>18 years old)Both
Epilepsy		 details
BloodDetected and Quantified356.0 - 541.0 uMNewborn (0-30 days old)BothMaple syrup urine disease (MSUD) details
BloodDetected and Quantified121.9 +/- 44.00 uMAdult (>18 years old)Female
Pregnancy with fetuses with trisomy 18		 details
BloodDetected and Quantified119.6 +/- 38.1 uMAdult (>18 years old)FemalePregnancy details
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothColorectal cancer details
BloodDetected and Quantified119.1 (29.5) uMAdult (>18 years old)FemaleEarly preeclampsia details
BloodDetected and Quantified129.8 (51.1) uMAdult (>18 years old)FemalePregnancy details
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Bothoesophago-gastric cancer details
BloodDetected and Quantified657.298 uMInfant (0-1 year old)MaleDihydrolipoamide Dehydrogenase Deficiency details
BloodDetected and Quantified44-89 uMAdolescent (13-18 years old)FemaleBranched-chain Keto Acid Dehydrogenase Kinase Deficiency details
BloodDetected and Quantified128 (32-155) uMChildren (1-13 years old)MaleLipoyltransferase 1 Deficiency details
BloodDetected and Quantified57-86 uMAdult (>18 years old)FemaleBranched-chain Keto Acid Dehydrogenase Kinase Deficiency details
BloodDetected and Quantified32-147.300 uMChildren (1-13 years old)BothBranched-chain Keto Acid Dehydrogenase Kinase Deficiency details
BloodDetected and Quantified273 +/- 45 uMAdult (>18 years old)MaleSchizophrenia details
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer		 details
BloodDetected and Quantified232 +/- 44 uMAdult (>18 years old)FemaleSchizophrenia details
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Pancreatic cancer		 details
BloodDetected and Quantified1495-1675 uMChildren (1 - 13 years old)BothHypervalinemia details
BloodDetected and Quantified197.7 +/- 184.2 uMChildren (1 - 13 years old)Not Specified
Maple syrup urine disease		 details
BloodDetected and Quantified146.4(125.0-176.6) uMChildren (1-13 uears old)Both
Environmental enteric dysfunction		 details
BloodDetected and Quantified142.5 (50.6) uMAdult (>18 years old)FemaleLate-onset preeclampsia details
BloodDetected and Quantified121.6 (43.3) uMAdult (>18 years old)FemalePregnancy details
BloodDetected and Quantified58.26 +/- 14.74 uMElderly (>65 years old)BothAlzheimer's disease details
Cerebrospinal Fluid (CSF)Detected and Quantified359 uMChildren (1-13 years old)Female
Maple syrup urine disease
    • Peritoneal dialys...
 details
Cerebrospinal Fluid (CSF)Detected and Quantified98.61 uMAdult (>18 years old)Not SpecifiedCachexia details
Cerebrospinal Fluid (CSF)Detected and Quantified21.8 +/- 7.2 uMChildren (1-13 years old)Not Specified
Leukemia		 details
Cerebrospinal Fluid (CSF)Detected and Quantified17.9 +/- 6.7 uMChildren (1-13 years old)Not SpecifiedLeukemia details
Cerebrospinal Fluid (CSF)Detected and Quantified4.13 +/- 1.22 uMAdult (>18 years old)BothAlzheimer's disease details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothColorectal cancer details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)MaleGout details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothImmunoglobulin A nephropathy (IgAN) progressor details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Femaleankylosing spondylitis details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Femalerheumatoid arthritis details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothAutism details
FecesDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Cryptosporidium infection		 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
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)FemaleMyalgic encephalomyelitis/chronic fatigue syndrome details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Irritable bowel syndrome		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothColorectal Cancer details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Ulcerative colitis		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothColorectal cancer details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothIrritable Bowel Syndrome details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not Specifiedasymptomatic diverticulosis details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not Specifiedsymptomatic uncomplicated diverticular disease details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothColorectal Cancer details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Crohn’s Disease		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Ulcerative Colitis		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothCrohn's disease details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothCrohns disease details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothUlcerative colitis details
SalivaDetected and Quantified4.93 +/- 2.31 uMAdult (>18 years old)BothOral cavity disorders
    • Sugimoto et al. (...
 details
SalivaDetected and Quantified4.27 +/- 0.46 uMAdult (>18 years old)MaleAlzheimer's disease details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothOral squamous cell carcinoma (OSCC) details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothOral leukoplakia (OLK) details
SalivaDetected and Quantified4.77 +/- 1.15 uMAdult (>18 years old)MaleFrontotemporal lobe dementia details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothOral cancer details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)FemaleBreast cancer details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedPancreatic cancer details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedPeriodontal diseases details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)MaleAttachment loss  details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)MaleMissing teeth details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)MalePeriodontal Probing Depth details
SalivaDetected and Quantified5.55 +/- 3.92 uMAdult (>18 years old)BothLewy body disease details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Schizophrenia		 details
UrineDetected and Quantified18.246-18.720 umol/mmol creatinineChildren (1 - 13 years old)BothHypervalinemia details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothAutosomal dominant polycystic kidney disease (ADPKD) details
UrineDetected and Quantified8.017 +/- 7.53 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Eosinophilic esophagitis
    • Analysis of 30 no...
 details
UrineDetected and Quantified3 (0-14) umol/mmol creatinineAdult (>18 years old)BothLung cancer details
UrineDetected and Quantified15.49 (4.79 – 30.71) umol/mmol creatinineAdult (>18 years old)BothType 1 diabetes Mellitus
    • Lorena Ivona ŞTEF...
 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothColorectal cancer details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Bothoesophago-gastric cancer details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothBladder cancer details
UrineDetected and Quantified0.73 +/- 0.12 umol/mmol creatinineAdult (>18 years old)BothAlzheimer's disease details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Schizophrenia		 details
UrineDetected and Quantified32.4 umol/mmol creatinineAdult (>18 years old)BothParaquat poisoning details
UrineDetected and Quantified7.6407 +/- 4.4532 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Eosinophilic esophagitis
    • Analysis of 30 no...
 details
UrineDetected and Quantified6.9736 +/- 3.7288 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Gastroesophageal reflux disease
    • Analysis of 30 no...
 details
Associated Disorders and Diseases
Disease References
Phenylketonuria
  1. Deng C, Shang C, Hu Y, Zhang X: Rapid diagnosis of phenylketonuria and other aminoacidemias by quantitative analysis of amino acids in neonatal blood spots by gas chromatography-mass spectrometry. J Chromatogr B Analyt Technol Biomed Life Sci. 2002 Jul 25;775(1):115-20. [PubMed:12101068 ]
Epilepsy
  1. Rainesalo S, Keranen T, Palmio J, Peltola J, Oja SS, Saransaari P: Plasma and cerebrospinal fluid amino acids in epileptic patients. Neurochem Res. 2004 Jan;29(1):319-24. [PubMed:14992292 ]
Maple syrup urine disease
  1. Deng C, Shang C, Hu Y, Zhang X: Rapid diagnosis of phenylketonuria and other aminoacidemias by quantitative analysis of amino acids in neonatal blood spots by gas chromatography-mass spectrometry. J Chromatogr B Analyt Technol Biomed Life Sci. 2002 Jul 25;775(1):115-20. [PubMed:12101068 ]
  2. Barschak AG, Marchesan C, Sitta A, Deon M, Giugliani R, Wajner M, Vargas CR: Maple syrup urine disease in treated patients: biochemical and oxidative stress profiles. Clin Biochem. 2008 Mar;41(4-5):317-24. Epub 2007 Dec 5. [PubMed:18088602 ]
  3. Wendel, U., Becker, K., Przyrembel, H. et al. (1980). Peritoneal dialysis in maple-syrup-urine disease: Studies on branched-chain amino and keto acids. Eur J Pediatr (1980) 134: 57. https://doi.org/10.1007/BF00442404. Eur J Pediatr.
Alzheimer's disease
  1. Fonteh AN, Harrington RJ, Tsai A, Liao P, Harrington MG: Free amino acid and dipeptide changes in the body fluids from Alzheimer's disease subjects. Amino Acids. 2007 Feb;32(2):213-24. Epub 2006 Oct 10. [PubMed:17031479 ]
  2. 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 ]
Schizophrenia
  1. Bjerkenstedt L, Edman G, Hagenfeldt L, Sedvall G, Wiesel FA: Plasma amino acids in relation to cerebrospinal fluid monoamine metabolites in schizophrenic patients and healthy controls. Br J Psychiatry. 1985 Sep;147:276-82. [PubMed:2415198 ]
  2. Yang J, Chen T, Sun L, Zhao Z, Qi X, Zhou K, Cao Y, Wang X, Qiu Y, Su M, Zhao A, Wang P, Yang P, Wu J, Feng G, He L, Jia W, Wan C: Potential metabolite markers of schizophrenia. Mol Psychiatry. 2013 Jan;18(1):67-78. doi: 10.1038/mp.2011.131. Epub 2011 Oct 25. [PubMed:22024767 ]
  3. 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 ]
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 ]
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 ]
Hypervalinemia
  1. Swarna M, Jyothy A, Usha Rani P, Reddy PP: Amino acid disorders in mental retardation: a two-decade study from Andhra Pradesh. Biochem Genet. 2004 Apr;42(3-4):85-98. [PubMed:15168722 ]
Obesity
  1. Simone Wahl, Christina Holzapfel, Zhonghao Yu, Michaela Breier, Ivan Kondofersky, Christiane Fuchs, Paula Singmann, Cornelia Prehn, Jerzy Adamski, Harald Grallert, Thomas Illig, Rui Wang-Sattler, Thomas Reinehr (2013). Metabolomics reveals determinants of weight loss during lifestyle intervention in obese children. Metabolomics.
Dihydrolipoamide Dehydrogenase Deficiency
  1. Kuhara T, Shinka T, Inoue Y, Matsumoto M, Yoshino M, Sakaguchi Y, Matsumoto I: Studies of urinary organic acid profiles of a patient with dihydrolipoyl dehydrogenase deficiency. Clin Chim Acta. 1983 Sep 30;133(2):133-40. [PubMed:6688766 ]
Branched-chain Keto Acid Dehydrogenase Kinase Deficiency
  1. Novarino G, El-Fishawy P, Kayserili H, Meguid NA, Scott EM, Schroth J, Silhavy JL, Kara M, Khalil RO, Ben-Omran T, Ercan-Sencicek AG, Hashish AF, Sanders SJ, Gupta AR, Hashem HS, Matern D, Gabriel S, Sweetman L, Rahimi Y, Harris RA, State MW, Gleeson JG: Mutations in BCKD-kinase lead to a potentially treatable form of autism with epilepsy. Science. 2012 Oct 19;338(6105):394-7. doi: 10.1126/science.1224631. Epub 2012 Sep 6. [PubMed:22956686 ]
Lipoyltransferase 1 Deficiency
  1. Soreze Y, Boutron A, Habarou F, Barnerias C, Nonnenmacher L, Delpech H, Mamoune A, Chretien D, Hubert L, Bole-Feysot C, Nitschke P, Correia I, Sardet C, Boddaert N, Hamel Y, Delahodde A, Ottolenghi C, de Lonlay P: Mutations in human lipoyltransferase gene LIPT1 cause a Leigh disease with secondary deficiency for pyruvate and alpha-ketoglutarate dehydrogenase. Orphanet J Rare Dis. 2013 Dec 17;8:192. doi: 10.1186/1750-1172-8-192. [PubMed:24341803 ]
Cachexia
  1. Wishart DS, Knox C, Guo AC, Eisner R, Young N, Gautam B, Hau DD, Psychogios N, Dong E, Bouatra S, Mandal R, Sinelnikov I, Xia J, Jia L, Cruz JA, Lim E, Sobsey CA, Shrivastava S, Huang P, Liu P, Fang L, Peng J, Fradette R, Cheng D, Tzur D, Clements M, Lewis A, De Souza A, Zuniga A, Dawe M, Xiong Y, Clive D, Greiner R, Nazyrova A, Shaykhutdinov R, Li L, Vogel HJ, Forsythe I: HMDB: a knowledgebase for the human metabolome. Nucleic Acids Res. 2009 Jan;37(Database issue):D603-10. doi: 10.1093/nar/gkn810. Epub 2008 Oct 25. [PubMed:18953024 ]
Leukemia
  1. Peng CT, Wu KH, Lan SJ, Tsai JJ, Tsai FJ, Tsai CH: Amino acid concentrations in cerebrospinal fluid in children with acute lymphoblastic leukemia undergoing chemotherapy. Eur J Cancer. 2005 May;41(8):1158-63. Epub 2005 Apr 14. [PubMed:15911239 ]
Crohn's disease
  1. Marchesi JR, Holmes E, Khan F, Kochhar S, Scanlan P, Shanahan F, Wilson ID, Wang Y: Rapid and noninvasive metabonomic characterization of inflammatory bowel disease. J Proteome Res. 2007 Feb;6(2):546-51. [PubMed:17269711 ]
  2. Bjerrum JT, Wang Y, Hao F, Coskun M, Ludwig C, Gunther U, Nielsen OH: Metabonomics of human fecal extracts characterize ulcerative colitis, Crohn's disease and healthy individuals. Metabolomics. 2015;11:122-133. Epub 2014 Jun 1. [PubMed:25598765 ]
  3. 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. Marchesi JR, Holmes E, Khan F, Kochhar S, Scanlan P, Shanahan F, Wilson ID, Wang Y: Rapid and noninvasive metabonomic characterization of inflammatory bowel disease. J Proteome Res. 2007 Feb;6(2):546-51. [PubMed:17269711 ]
  2. Le Gall G, Noor SO, Ridgway K, Scovell L, Jamieson C, Johnson IT, Colquhoun IJ, Kemsley EK, Narbad A: Metabolomics of fecal extracts detects altered metabolic activity of gut microbiota in ulcerative colitis and irritable bowel syndrome. J Proteome Res. 2011 Sep 2;10(9):4208-18. doi: 10.1021/pr2003598. Epub 2011 Aug 8. [PubMed:21761941 ]
  3. Bjerrum JT, Wang Y, Hao F, Coskun M, Ludwig C, Gunther U, Nielsen OH: Metabonomics of human fecal extracts characterize ulcerative colitis, Crohn's disease and healthy individuals. Metabolomics. 2015;11:122-133. Epub 2014 Jun 1. [PubMed:25598765 ]
  4. 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 ]
Irritable bowel syndrome
  1. Le Gall G, Noor SO, Ridgway K, Scovell L, Jamieson C, Johnson IT, Colquhoun IJ, Kemsley EK, Narbad A: Metabolomics of fecal extracts detects altered metabolic activity of gut microbiota in ulcerative colitis and irritable bowel syndrome. J Proteome Res. 2011 Sep 2;10(9):4208-18. doi: 10.1021/pr2003598. Epub 2011 Aug 8. [PubMed:21761941 ]
  2. Hong YS, Hong KS, Park MH, Ahn YT, Lee JH, Huh CS, Lee J, Kim IK, Hwang GS, Kim JS: Metabonomic understanding of probiotic effects in humans with irritable bowel syndrome. J Clin Gastroenterol. 2011 May-Jun;45(5):415-25. doi: 10.1097/MCG.0b013e318207f76c. [PubMed:21494186 ]
Colorectal cancer
  1. Weir TL, Manter DK, Sheflin AM, Barnett BA, Heuberger AL, Ryan EP: Stool microbiome and metabolome differences between colorectal cancer patients and healthy adults. PLoS One. 2013 Aug 6;8(8):e70803. doi: 10.1371/journal.pone.0070803. Print 2013. [PubMed:23940645 ]
  2. Ritchie SA, Ahiahonu PW, Jayasinghe D, Heath D, Liu J, Lu Y, Jin W, Kavianpour A, Yamazaki Y, Khan AM, Hossain M, Su-Myat KK, Wood PL, Krenitsky K, Takemasa I, Miyake M, Sekimoto M, Monden M, Matsubara H, Nomura F, Goodenowe DB: Reduced levels of hydroxylated, polyunsaturated ultra long-chain fatty acids in the serum of colorectal cancer patients: implications for early screening and detection. BMC Med. 2010 Feb 15;8:13. doi: 10.1186/1741-7015-8-13. [PubMed:20156336 ]
  3. 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 ]
  4. Lin Y, Ma C, Liu C, Wang Z, Yang J, Liu X, Shen Z, Wu R: NMR-based fecal metabolomics fingerprinting as predictors of earlier diagnosis in patients with colorectal cancer. Oncotarget. 2016 May 17;7(20):29454-64. doi: 10.18632/oncotarget.8762. [PubMed:27107423 ]
  5. Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ]
  6. 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 ]
  7. 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 ]
Autism
  1. De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]
Diverticular disease
  1. Tursi A, Mastromarino P, Capobianco D, Elisei W, Miccheli A, Capuani G, Tomassini A, Campagna G, Picchio M, Giorgetti G, Fabiocchi F, Brandimarte G: Assessment of Fecal Microbiota and Fecal Metabolome in Symptomatic Uncomplicated Diverticular Disease of the Colon. J Clin Gastroenterol. 2016 Oct;50 Suppl 1:S9-S12. doi: 10.1097/MCG.0000000000000626. [PubMed:27622378 ]
Gout
  1. Shao T, Shao L, Li H, Xie Z, He Z, Wen C: Combined Signature of the Fecal Microbiome and Metabolome in Patients with Gout. Front Microbiol. 2017 Feb 21;8:268. doi: 10.3389/fmicb.2017.00268. eCollection 2017. [PubMed:28270806 ]
Rheumatoid arthritis
  1. Tie-juan ShaoZhi-xing HeZhi-jun XieHai-chang LiMei-jiao WangCheng-ping Wen. Characterization of ankylosing spondylitis and rheumatoid arthritis using 1H NMR-based metabolomics of human fecal extracts. Metabolomics. April 2016, 12:70 [Link]
Perillyl alcohol administration for cancer treatment
  1. Sugimoto M, Wong DT, Hirayama A, Soga T, Tomita M: Capillary electrophoresis mass spectrometry-based saliva metabolomics identified oral, breast and pancreatic cancer-specific profiles. Metabolomics. 2010 Mar;6(1):78-95. Epub 2009 Sep 10. [PubMed:20300169 ]
Pancreatic cancer
  1. Sugimoto M, Wong DT, Hirayama A, Soga T, Tomita M: Capillary electrophoresis mass spectrometry-based saliva metabolomics identified oral, breast and pancreatic cancer-specific profiles. Metabolomics. 2010 Mar;6(1):78-95. Epub 2009 Sep 10. [PubMed:20300169 ]
  2. Zhang L, Jin H, Guo X, Yang Z, Zhao L, Tang S, Mo P, Wu K, Nie Y, Pan Y, Fan D: Distinguishing pancreatic cancer from chronic pancreatitis and healthy individuals by (1)H nuclear magnetic resonance-based metabonomic profiles. Clin Biochem. 2012 Sep;45(13-14):1064-9. doi: 10.1016/j.clinbiochem.2012.05.012. Epub 2012 May 19. [PubMed:22613268 ]
Periodontal disease
  1. Sugimoto M, Wong DT, Hirayama A, Soga T, Tomita M: Capillary electrophoresis mass spectrometry-based saliva metabolomics identified oral, breast and pancreatic cancer-specific profiles. Metabolomics. 2010 Mar;6(1):78-95. Epub 2009 Sep 10. [PubMed:20300169 ]
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 ]
Attachment loss
  1. Liebsch C, Pitchika V, Pink C, Samietz S, Kastenmuller G, Artati A, Suhre K, Adamski J, Nauck M, Volzke H, Friedrich N, Kocher T, Holtfreter B, Pietzner M: The Saliva Metabolome in Association to Oral Health Status. J Dent Res. 2019 Jun;98(6):642-651. doi: 10.1177/0022034519842853. Epub 2019 Apr 26. [PubMed:31026179 ]
Missing teeth
  1. Liebsch C, Pitchika V, Pink C, Samietz S, Kastenmuller G, Artati A, Suhre K, Adamski J, Nauck M, Volzke H, Friedrich N, Kocher T, Holtfreter B, Pietzner M: The Saliva Metabolome in Association to Oral Health Status. J Dent Res. 2019 Jun;98(6):642-651. doi: 10.1177/0022034519842853. Epub 2019 Apr 26. [PubMed:31026179 ]
Periodontal Probing Depth
  1. Liebsch C, Pitchika V, Pink C, Samietz S, Kastenmuller G, Artati A, Suhre K, Adamski J, Nauck M, Volzke H, Friedrich N, Kocher T, Holtfreter B, Pietzner M: The Saliva Metabolome in Association to Oral Health Status. J Dent Res. 2019 Jun;98(6):642-651. doi: 10.1177/0022034519842853. Epub 2019 Apr 26. [PubMed:31026179 ]
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 ]
Lung Cancer
  1. Stretch C, Eastman T, Mandal R, Eisner R, Wishart DS, Mourtzakis M, Prado CM, Damaraju S, Ball RO, Greiner R, Baracos VE: Prediction of skeletal muscle and fat mass in patients with advanced cancer using a metabolomic approach. J Nutr. 2012 Jan;142(1):14-21. doi: 10.3945/jn.111.147751. Epub 2011 Dec 7. [PubMed:22157537 ]
Diabetes mellitus type 1
  1. (). Lorena Ivona ŞTEFAN, Alina NICOLESCU, Simona POPA, Maria MOŢA, Eugenia KOVACS and Calin DELEANU. 1H-NMR URINE METABOLIC PROFILING IN TYPE 1 DIABETES MELLITUS. Rev. Roum. Chim., 2010, 55(11-12), 1033-1037 . .
Autosomal dominant polycystic kidney disease
  1. Gronwald W, Klein MS, Zeltner R, Schulze BD, Reinhold SW, Deutschmann M, Immervoll AK, Boger CA, Banas B, Eckardt KU, Oefner PJ: Detection of autosomal dominant polycystic kidney disease by NMR spectroscopic fingerprinting of urine. Kidney Int. 2011 Jun;79(11):1244-53. doi: 10.1038/ki.2011.30. Epub 2011 Mar 9. [PubMed:21389975 ]
Eosinophilic esophagitis
  1. Slae, M., Huynh, H., Wishart, D.S. (2014). Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work). NA.
Associated OMIM IDs
DrugBank IDDB00161
Phenol Explorer Compound IDNot Available
FooDB IDFDB004905
KNApSAcK IDC00001398
Chemspider ID6050
KEGG Compound IDC00183
BioCyc IDVAL
BiGG ID34167
Wikipedia LinkL-valine
METLIN ID5842
PubChem Compound6287
PDB IDNot Available
ChEBI ID16414
Food Biomarker OntologyNot Available
VMH IDVAL_L
MarkerDB IDMDB00000274
Good Scents IDNot Available
References
Synthesis ReferenceKinoshita, Shukuo; Udaka, Shigezo. L-Valine production by fermentation. (1962), 2 pp.
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Shoemaker JD, Elliott WH: Automated screening of urine samples for carbohydrates, organic and amino acids after treatment with urease. J Chromatogr. 1991 Jan 2;562(1-2):125-38. [PubMed:2026685 ]
  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. Nicholson JK, O'Flynn MP, Sadler PJ, Macleod AF, Juul SM, Sonksen PH: Proton-nuclear-magnetic-resonance studies of serum, plasma and urine from fasting normal and diabetic subjects. Biochem J. 1984 Jan 15;217(2):365-75. [PubMed:6696735 ]
  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. Wevers RA, Engelke U, Wendel U, de Jong JG, Gabreels FJ, Heerschap A: Standardized method for high-resolution 1H-NMR of cerebrospinal fluid. Clin Chem. 1995 May;41(5):744-51. [PubMed:7729054 ]
  6. Hagenfeldt L, Bjerkenstedt L, Edman G, Sedvall G, Wiesel FA: Amino acids in plasma and CSF and monoamine metabolites in CSF: interrelationship in healthy subjects. J Neurochem. 1984 Mar;42(3):833-7. [PubMed:6198473 ]
  7. Peng CT, Wu KH, Lan SJ, Tsai JJ, Tsai FJ, Tsai CH: Amino acid concentrations in cerebrospinal fluid in children with acute lymphoblastic leukemia undergoing chemotherapy. Eur J Cancer. 2005 May;41(8):1158-63. Epub 2005 Apr 14. [PubMed:15911239 ]
  8. Cynober LA: Plasma amino acid levels with a note on membrane transport: characteristics, regulation, and metabolic significance. Nutrition. 2002 Sep;18(9):761-6. [PubMed:12297216 ]
  9. Rainesalo S, Keranen T, Palmio J, Peltola J, Oja SS, Saransaari P: Plasma and cerebrospinal fluid amino acids in epileptic patients. Neurochem Res. 2004 Jan;29(1):319-24. [PubMed:14992292 ]
  10. Deng C, Shang C, Hu Y, Zhang X: Rapid diagnosis of phenylketonuria and other aminoacidemias by quantitative analysis of amino acids in neonatal blood spots by gas chromatography-mass spectrometry. J Chromatogr B Analyt Technol Biomed Life Sci. 2002 Jul 25;775(1):115-20. [PubMed:12101068 ]
  11. Stickel F, Osterreicher CH, Datz C, Ferenci P, Wolfel M, Norgauer W, Kraus MR, Wrba F, Hellerbrand C, Schuppan D: Prediction of progression to cirrhosis by a glutathione S-transferase P1 polymorphism in subjects with hereditary hemochromatosis. Arch Intern Med. 2005 Sep 12;165(16):1835-40. [PubMed:16157826 ]
  12. Wudy SA, Hartmann M, Solleder C, Homoki J: Determination of 17alpha-hydroxypregnenolone in human plasma by routine isotope dilution mass spectrometry using benchtop gas chromatography-mass selective detection. Steroids. 2001 Oct;66(10):759-62. [PubMed:11522338 ]
  13. Szpetnar M, Pasternak K, Boguszewska A: Branched chain amino acids (BCAAs) in heart diseases (ischaemic heart disease and myocardial infarction). Ann Univ Mariae Curie Sklodowska Med. 2004;59(2):91-5. [PubMed:16146056 ]
  14. Hongpaisan J: Inhibition of proliferation of contaminating fibroblasts by D-valine in cultures of smooth muscle cells from human myometrium. Cell Biol Int. 2000;24(1):1-7. [PubMed:10826768 ]
  15. Deligezer U, Akisik EE, Dalay N: Homozygosity at the C677T of the MTHFR gene is associated with increased breast cancer risk in the Turkish population. In Vivo. 2005 Sep-Oct;19(5):889-93. [PubMed:16097444 ]
  16. McInturff JE, Wang SJ, Machleidt T, Lin TR, Oren A, Hertz CJ, Krutzik SR, Hart S, Zeh K, Anderson DH, Gallo RL, Modlin RL, Kim J: Granulysin-derived peptides demonstrate antimicrobial and anti-inflammatory effects against Propionibacterium acnes. J Invest Dermatol. 2005 Aug;125(2):256-63. [PubMed:16098035 ]
  17. Jensen PK, Jacobsen NO: Studies of D-amino acid oxidase activity in human epidermis and cultured human epidermal cells. Arch Dermatol Res. 1984;276(1):57-64. [PubMed:6142701 ]
  18. Kurpad AV, Regan MM, Raj TD, Gnanou JV, Rao VN, Young VR: The daily valine requirement of healthy adult Indians determined by the 24-h indicator amino acid balance approach. Am J Clin Nutr. 2005 Aug;82(2):373-9. [PubMed:16087981 ]
  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. Lynch CJ, Adams SH: Branched-chain amino acids in metabolic signalling and insulin resistance. Nat Rev Endocrinol. 2014 Dec;10(12):723-36. doi: 10.1038/nrendo.2014.171. Epub 2014 Oct 7. [PubMed:25287287 ]
  21. Xiao F, Yu J, Guo Y, Deng J, Li K, Du Y, Chen S, Zhu J, Sheng H, Guo F: Effects of individual branched-chain amino acids deprivation on insulin sensitivity and glucose metabolism in mice. Metabolism. 2014 Jun;63(6):841-50. doi: 10.1016/j.metabol.2014.03.006. Epub 2014 Mar 15. [PubMed:24684822 ]
  22. Cummings NE, Williams EM, Kasza I, Konon EN, Schaid MD, Schmidt BA, Poudel C, Sherman DS, Yu D, Arriola Apelo SI, Cottrell SE, Geiger G, Barnes ME, Wisinski JA, Fenske RJ, Matkowskyj KA, Kimple ME, Alexander CM, Merrins MJ, Lamming DW: Restoration of metabolic health by decreased consumption of branched-chain amino acids. J Physiol. 2018 Feb 15;596(4):623-645. doi: 10.1113/JP275075. Epub 2017 Dec 27. [PubMed:29266268 ]

Enzymes

Enzyme Details
1. Propionyl-CoA carboxylase beta chain, mitochondrial
General function:
Involved in ligase activity
Specific function:
Not Available
Gene Name:
PCCB
Uniprot ID:
P05166
Molecular weight:
58215.13
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
  3. Kim SN, Ryu KH, Lee EH, Kim JS, Hahn SH: Molecular analysis of PCCB gene in Korean patients with propionic acidemia. Mol Genet Metab. 2002 Nov;77(3):209-16. [PubMed:12409268 ]
Enzyme Details
2. Catechol O-methyltransferase
General function:
Involved in magnesium ion binding
Specific function:
Catalyzes the O-methylation, and thereby the inactivation, of catecholamine neurotransmitters and catechol hormones. Also shortens the biological half-lives of certain neuroactive drugs, like L-DOPA, alpha-methyl DOPA and isoproterenol.
Gene Name:
COMT
Uniprot ID:
P21964
Molecular weight:
30036.77
Enzyme Details
3. Branched-chain-amino-acid aminotransferase, cytosolic
General function:
Involved in catalytic activity
Specific function:
Catalyzes the first reaction in the catabolism of the essential branched chain amino acids leucine, isoleucine, and valine.
Gene Name:
BCAT1
Uniprot ID:
P54687
Molecular weight:
38644.77
Reactions
L-Valine + Oxoglutaric acid → alpha-Ketoisovaleric acid + L-Glutamic aciddetails
References
  1. Chen CD, Huang TF, Lin CH, Guan HH, Hsieh YC, Lin YH, Huang YC, Liu MY, Chang WC, Chen CJ: Purification, crystallization and preliminary X-ray crystallographic analysis of branched-chain aminotransferase from Deinococcus radiodurans. Acta Crystallogr Sect F Struct Biol Cryst Commun. 2007 Jun 1;63(Pt 6):492-4. Epub 2007 May 5. [PubMed:17554170 ]
  2. Beck HC: Branched-chain fatty acid biosynthesis in a branched-chain amino acid aminotransferase mutant of Staphylococcus carnosus. FEMS Microbiol Lett. 2005 Feb 1;243(1):37-44. [PubMed:15667998 ]
  3. Saito M, Nishimura K, Wakabayashi S, Kurihara T, Nagata Y: Purification of branched-chain amino acid aminotransferase from Helicobacter pylori NCTC 11637. Amino Acids. 2007 Sep;33(3):445-9. Epub 2006 Nov 2. [PubMed:17077963 ]
Enzyme Details
4. Branched-chain-amino-acid aminotransferase, mitochondrial
General function:
Involved in catalytic activity
Specific function:
Catalyzes the first reaction in the catabolism of the essential branched chain amino acids leucine, isoleucine, and valine. May also function as a transporter of branched chain alpha-keto acids.
Gene Name:
BCAT2
Uniprot ID:
O15382
Molecular weight:
33776.315
Reactions
L-Valine + Oxoglutaric acid → alpha-Ketoisovaleric acid + L-Glutamic aciddetails
Enzyme Details
5. Valine--tRNA ligase
General function:
Involved in nucleotide binding
Specific function:
Not Available
Gene Name:
VARS
Uniprot ID:
P26640
Molecular weight:
140474.755
Reactions
Adenosine triphosphate + L-Valine + tRNA(Val) → Adenosine monophosphate + Pyrophosphate + L-valyl-tRNA(Val)details
Adenosine triphosphate + L-Valine + tRNA(Val) → Adenosine monophosphate + Pyrophosphate + L-Valyl-tRNA(Val)details
References
  1. Zhu B, Zhao MW, Eriani G, Wang ED: A present-day aminoacyl-tRNA synthetase with ancestral editing properties. RNA. 2007 Jan;13(1):15-21. Epub 2006 Nov 9. [PubMed:17095543 ]
  2. Laforest MJ, Delage L, Marechal-Drouard L: The T-domain of cytosolic tRNAVal, an essential determinant for mitochondrial import. FEBS Lett. 2005 Feb 14;579(5):1072-8. [PubMed:15710393 ]
Enzyme Details
6. Valine--tRNA ligase, mitochondrial
General function:
Involved in nucleotide binding
Specific function:
Not Available
Gene Name:
VARS2
Uniprot ID:
Q5ST30
Molecular weight:
102414.65
Reactions
Adenosine triphosphate + L-Valine + tRNA(Val) → Adenosine monophosphate + Pyrophosphate + L-valyl-tRNA(Val)details
Adenosine triphosphate + L-Valine + tRNA(Val) → Adenosine monophosphate + Pyrophosphate + L-Valyl-tRNA(Val)details

Transporters

Enzyme Details
1. Monocarboxylate transporter 10
General function:
Involved in transmembrane transport
Specific function:
Sodium-independent transporter that mediates the update of aromatic acid. Can function as a net efflux pathway for aromatic amino acids in the basosolateral epithelial cells
Gene Name:
SLC16A10
Uniprot ID:
Q8TF71
Molecular weight:
55492.1
References
  1. Kim DK, Kanai Y, Chairoungdua A, Matsuo H, Cha SH, Endou H: Expression cloning of a Na+-independent aromatic amino acid transporter with structural similarity to H+/monocarboxylate transporters. J Biol Chem. 2001 May 18;276(20):17221-8. Epub 2001 Feb 20. [PubMed:11278508 ]