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Showing metabocard for Valeric acid (HMDB0000892)

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enzymes (8) Show 8 proteins
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2023-02-21 17:15:16 UTC
HMDB IDHMDB0000892
Secondary Accession Numbers
  • HMDB00892
Metabolite Identification
Common NameValeric acid
DescriptionValeric acid, or pentanoic acid, is a straight chain alkyl carboxylic acid with the chemical formula CH3(CH2)3COOH. Like other low molecular weight carboxylic acids, it has a very unpleasant odor. Valeric acid is commonly found in human feces, with an average concentration of 2.4 umol/g feces (range of 0.6-3.8 umol/g) (PMID:6740214 ). Valeric acid is produced by the gut microbiota, typically Clostridia species and other gut bacterial species such as Megasphaera massiliensis MRx0029 (PMID:30052654 ) via the condensation of ethanol with propionic acid (PMID:18116989 ). Valeric acid is largely considered as a gut microbial metabolite. Recently, valeric acid has been found to exert strong gut protective effects. Studies involving mice that received high doses of radiation showed that valeric acid replenishment (via oral gavage) elevated the survival rate of irradiated mice, protected hematogenic organs (such as the thymus and spleen), improved gastrointestinal (GI) tract function and enhanced intestinal epithelial integrity (PMID:31931652 ). Valeric acid was also found to restore the enteric bacteria taxonomic proportions and reprogram the small intestinal protein profile to normal levels. Valeric acid, like butyric acid, also appears to be a potent histone deacetylase (HDAC) inhibitor. High levels of HDAC proteins have been implicated in a variety of disease pathologies, from cancer and colitis to cardiovascular disease and neurodegeneration (PMID:30052654 ). Valeric acid is also found in certain plants, specifically in the perennial flowering plant valerian (Valeriana officinalis), from which it gets its name. Industrially valeric acid is primarily used is in the synthesis of its esters. Volatile esters of valeric acid tend to have pleasant odors and are used in perfumes and cosmetics. Ethyl valerate and pentyl valerate are used as food additives because of their fruity flavours. Hydrolysis of these valerate-containing food additives in the gut can also lead to the appearance of valerate in blood, urine and stool samples.
Structure
Data?1676999716
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0000892 (Valeric acid)


  Mrv1652305271900322D          

  7  6  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
Download

3D MOL for HMDB0000892 (Valeric acid)

HMDB0000892
     RDKit          3D
Valeric acid
 17 16  0  0  0  0  0  0  0  0999 V2000
   -2.3137    0.7689    0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9656    0.1042    0.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2105   -0.0787   -0.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1083   -0.7377   -0.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9532    0.1223    0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6052    1.2796    0.5953 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1723   -0.3355    0.7784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8308    0.7310    1.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9479    0.2327   -0.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2320    1.8135   -0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2170   -0.9343    0.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4263    0.6877    1.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8216   -0.6655   -1.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0464    0.9206   -1.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6474   -0.9937   -1.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8891   -1.6618    0.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5433   -1.2533    0.5814 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  1  0
  5  6  2  0
  5  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  7 17  1  0
M  END
Download

3D SDF for HMDB0000892 (Valeric acid)


  Mrv1652305271900322D          

  7  6  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0000892

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)

> <INCHI_KEY>
NQPDZGIKBAWPEJ-UHFFFAOYSA-N

> <FORMULA>
C5H10O2

> <MOLECULAR_WEIGHT>
102.1317

> <EXACT_MASS>
102.068079564

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
11.225059262005129

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentanoic acid

> <ALOGPS_LOGP>
1.34

> <JCHEM_LOGP>
1.3663274626666666

> <ALOGPS_LOGS>
-0.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.013807378650193

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
26.4726

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.03e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-valeric acid

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0000892 (Valeric acid)

HMDB0000892
     RDKit          3D
Valeric acid
 17 16  0  0  0  0  0  0  0  0999 V2000
   -2.3137    0.7689    0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9656    0.1042    0.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2105   -0.0787   -0.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1083   -0.7377   -0.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9532    0.1223    0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6052    1.2796    0.5953 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1723   -0.3355    0.7784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8308    0.7310    1.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9479    0.2327   -0.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2320    1.8135   -0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2170   -0.9343    0.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4263    0.6877    1.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8216   -0.6655   -1.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0464    0.9206   -1.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6474   -0.9937   -1.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8891   -1.6618    0.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5433   -1.2533    0.5814 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  1  0
  5  6  2  0
  5  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  7 17  1  0
M  END
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PDB for HMDB0000892 (Valeric acid)

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.311   2.104   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       4.977  -0.206   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0000892 (Valeric acid)

COMPND    HMDB0000892
HETATM    1  C1  UNL     1      -2.314   0.769   0.242  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.966   0.104   0.462  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.210  -0.079  -0.812  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.108  -0.738  -0.550  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.953   0.122   0.292  1.00  0.00           C  
HETATM    6  O1  UNL     1       1.605   1.280   0.595  1.00  0.00           O  
HETATM    7  O2  UNL     1       3.172  -0.335   0.778  1.00  0.00           O  
HETATM    8  H1  UNL     1      -2.831   0.731   1.226  1.00  0.00           H  
HETATM    9  H2  UNL     1      -2.948   0.233  -0.470  1.00  0.00           H  
HETATM   10  H3  UNL     1      -2.232   1.814  -0.066  1.00  0.00           H  
HETATM   11  H4  UNL     1      -1.217  -0.934   0.831  1.00  0.00           H  
HETATM   12  H5  UNL     1      -0.426   0.688   1.188  1.00  0.00           H  
HETATM   13  H6  UNL     1      -0.822  -0.665  -1.562  1.00  0.00           H  
HETATM   14  H7  UNL     1       0.046   0.921  -1.284  1.00  0.00           H  
HETATM   15  H8  UNL     1       1.647  -0.994  -1.494  1.00  0.00           H  
HETATM   16  H9  UNL     1       0.889  -1.662   0.042  1.00  0.00           H  
HETATM   17  H10 UNL     1       3.543  -1.253   0.581  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3   11   12
CONECT    3    4   13   14
CONECT    4    5   15   16
CONECT    5    6    6    7
CONECT    7   17
END
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SMILES for HMDB0000892 (Valeric acid)

CCCCC(O)=O
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INCHI for HMDB0000892 (Valeric acid)

InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1-Butanecarboxylic acidChEBI
CH3-[CH2]3-COOHChEBI
N-BuCOOHChEBI
N-PentanoateChEBI
N-Pentanoic acidChEBI
N-Valeric acidChEBI
PentanoateChEBI
Pentanoic acidChEBI
Pentoic acidChEBI
Propylacetic acidChEBI
ValerateChEBI
Valerianic acidChEBI
ValeriansaeureChEBI
Valeric acid, normalChEBI
1-ButanecarboxylateGenerator
N-ValerateGenerator
PentoateGenerator
PropylacetateGenerator
ValerianateGenerator
Valerate, normalGenerator
1-PentanoateHMDB
1-Pentanoic acidHMDB
ButanecarboxylateHMDB
Butanecarboxylic acidHMDB
Kyselina valerovaHMDB
N-C4H9COOHHMDB
ValeriansaureHMDB
Valeric acid normalHMDB
N-Pentanoic acid, ammonium saltHMDB
N-Pentanoic acid, potassium saltHMDB
N-Pentanoic acid, sodium saltHMDB
N-Pentanoic acid, zinc saltHMDB
N-Pentanoic acid, maganese (+2) saltHMDB
N-Pentanoic acid, 11C-labeledHMDB
Lithium pentanoateHMDB
N-Pentanoic acid, 11C-labeled sodium saltHMDB
Valeric acidKEGG
Chemical FormulaC5H10O2
Average Molecular Weight102.1317
Monoisotopic Molecular Weight102.068079564
IUPAC Namepentanoic acid
Traditional NameN-valeric acid
CAS Registry Number109-52-4
SMILES
CCCCC(O)=O
InChI Identifier
InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)
InChI KeyNQPDZGIKBAWPEJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as straight chain fatty acids. These are fatty acids with a straight aliphatic chain.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentStraight chain fatty acids
Alternative Parents
Substituents
  • Straight chain fatty acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-34 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility24 mg/mLNot Available
LogP1.39HANSCH,C ET AL. (1995)
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility40.3 g/LALOGPS
logP1.34ALOGPS
logP1.37ChemAxon
logS-0.4ALOGPS
pKa (Strongest Acidic)5.01ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity26.47 m³·mol⁻¹ChemAxon
Polarizability11.23 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+120.81631661259
DarkChem[M-H]-116.94531661259
AllCCS[M+H]+125.94432859911
AllCCS[M-H]-127.74632859911
DeepCCS[M+H]+136.43130932474
DeepCCS[M-H]-133.67130932474
DeepCCS[M-2H]-170.05630932474
DeepCCS[M+Na]+144.61830932474
AllCCS[M+H]+125.932859911
AllCCS[M+H-H2O]+121.632859911
AllCCS[M+NH4]+130.032859911
AllCCS[M+Na]+131.232859911
AllCCS[M-H]-127.732859911
AllCCS[M+Na-2H]-131.632859911
AllCCS[M+HCOO]-135.832859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Valeric acid,1TMS,isomer #1CCCCC(=O)O[Si](C)(C)C970.9Semi standard non polar33892256
Valeric acid,1TMS,isomer #1CCCCC(=O)O[Si](C)(C)C969.7Standard non polar33892256
Valeric acid,1TMS,isomer #1CCCCC(=O)O[Si](C)(C)C1075.9Standard polar33892256
Valeric acid,1TBDMS,isomer #1CCCCC(=O)O[Si](C)(C)C(C)(C)C1187.9Semi standard non polar33892256
Valeric acid,1TBDMS,isomer #1CCCCC(=O)O[Si](C)(C)C(C)(C)C1171.3Standard non polar33892256
Valeric acid,1TBDMS,isomer #1CCCCC(=O)O[Si](C)(C)C(C)(C)C1280.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Valeric acid EI-B (Non-derivatized)splash10-03fr-9000000000-5ef705125c3c70ad3df32017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Valeric acid EI-B (Non-derivatized)splash10-03di-9000000000-2160417549a364f722df2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Valeric acid EI-B (Non-derivatized)splash10-03fr-9000000000-5ef705125c3c70ad3df32018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Valeric acid EI-B (Non-derivatized)splash10-03di-9000000000-2160417549a364f722df2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Valeric acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-004l-9000000000-317b810c8d610eaf01882016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Valeric acid GC-MS (1 TMS) - 70eV, Positivesplash10-05dr-9200000000-cfee4e723931c0c4882e2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Valeric acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-03di-9000000000-9246123374d3104316a32014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Valeric acid Quattro_QQQ 10V, Positive-QTOF (Annotated)splash10-0kdi-9200000000-68de4edfab1763d252902012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Valeric acid Quattro_QQQ 25V, Positive-QTOF (Annotated)splash10-0006-9000000000-5807dc032b484168ad7f2012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Valeric acid Quattro_QQQ 40V, Positive-QTOF (Annotated)splash10-0006-9000000000-6815adcb2b82e3f1f29f2012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Valeric acid EI-B (HITACHI RMU-6M) , Positive-QTOFsplash10-03fr-9000000000-5ef705125c3c70ad3df32012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Valeric acid EI-B (HITACHI M-80B) , Positive-QTOFsplash10-03di-9000000000-90144d1440b06340fe7e2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Valeric acid LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negative-QTOFsplash10-0udi-0900000000-99bad9fba8cf3bc081e32012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Valeric acid LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negative-QTOFsplash10-0udi-0900000000-95b1b8722cad92c490e72012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Valeric acid LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negative-QTOFsplash10-0udi-2900000000-d6ebac4ebed40b98b2912012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Valeric acid LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negative-QTOFsplash10-0udi-9000000000-94459eb26bcb7c315bcd2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Valeric acid LC-ESI-QQ (API3000, Applied Biosystems) 50V, Negative-QTOFsplash10-0a4i-9000000000-e212c5cbe08c4eb40b952012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Valeric acid LC-ESI-QQ , negative-QTOFsplash10-0udi-0900000000-99bad9fba8cf3bc081e32017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Valeric acid LC-ESI-QQ , negative-QTOFsplash10-0udi-0900000000-95b1b8722cad92c490e72017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Valeric acid LC-ESI-QQ , negative-QTOFsplash10-0udi-2900000000-d6ebac4ebed40b98b2912017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Valeric acid LC-ESI-QQ , negative-QTOFsplash10-0udi-9000000000-94459eb26bcb7c315bcd2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Valeric acid LC-ESI-QQ , negative-QTOFsplash10-0a4i-9000000000-e212c5cbe08c4eb40b952017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Valeric acid LC-ESI-IT , negative-QTOFsplash10-0udi-3900000000-dd2e8ada707700a86c152017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Valeric acid 10V, Positive-QTOFsplash10-0udr-9700000000-3b6086e299b180404c662016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Valeric acid 20V, Positive-QTOFsplash10-0a4u-9100000000-1c4280d0a9143e3d48d02016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Valeric acid 40V, Positive-QTOFsplash10-052f-9000000000-bc80b097ba0f51c3ca402016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Valeric acid 10V, Negative-QTOFsplash10-0udi-2900000000-a4de42a48fe44ac339fa2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Valeric acid 20V, Negative-QTOFsplash10-0zfr-9800000000-543e60b2b278c1d51c482016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Valeric acid 40V, Negative-QTOFsplash10-0a4l-9000000000-6b15e313e3ee4ada68aa2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Valeric acid 10V, Negative-QTOFsplash10-001i-9100000000-e626913b2548db6c86082021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Valeric acid 20V, Negative-QTOFsplash10-001i-9000000000-a5c7e6b5fe910559a6282021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Valeric acid 40V, Negative-QTOFsplash10-014i-9000000000-890b839f8e2f9ac3fd832021-09-21Wishart LabView 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)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart 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
  • Membrane
Biospecimen Locations
  • Blood
  • Breath
  • Feces
  • Saliva
  • Urine
Tissue Locations
  • Bladder
  • Epidermis
  • Neuron
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
BloodDetected and Quantified0.6 (0.3-1.2) uMAdult (>18 years old)BothNormal
    • Geigy Scientific ...
 details
FecesDetected and Quantified3311 nmol/g wet fecesAdult (>18 years old)Not Specified
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected and Quantified0-391357.434 nmol/g wet fecesChildren (1-13 years old)Not Specified
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
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 but not QuantifiedNot QuantifiedInfant (0-1 year old)Not Specified
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedInfant (0-1 year old)Not Specified
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)Not Specified
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 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 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 but not QuantifiedNot QuantifiedInfant (0-1 year old)Not AvailableNormal 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 and Quantified2400 (600-3800) nmol/g wet fecesAdult (>18 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)FemaleNormal details
FecesDetected and Quantified3306.907 +/- 1256.417 nmol/g wet fecesNot SpecifiedNot Specified
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected and Quantified1433.443 +/- 873.382 nmol/g wet fecesNot SpecifiedNot Specified
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 Quantified1250 +/- 520 nmol/g wet fecesAdult (>18 years old)Female
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
FecesDetected and Quantified190-2940 nmol/g wet fecesAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected and Quantified4309 nmol/g wet fecesAdult (>18 years old)Not Specified
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedNewborn (0-30 days old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected and Quantified2412 nmol/g wet fecesAdult (>18 years old)Not Specified
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
SalivaDetected and Quantified31.24 +/- 16.53 uMAdult (>18 years old)BothNormal
    • Zerihun T. Dame, ...
 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
SalivaDetected and Quantified40 +/- 160 uMAdult (>18 years old)Both
Normal		 details
SalivaDetected and Quantified50 +/- 150 uMAdult (>18 years old)Both
Normal		 details
SalivaDetected and Quantified20 +/- 60 uMAdult (>18 years old)Both
Normal		 details
SalivaDetected and Quantified0.00 +/- 20 uMAdult (>18 years old)Both
Normal		 details
SalivaDetected and Quantified10 +/- 20 uMAdult (>18 years old)Both
Normal		 details
SalivaDetected and Quantified0.00 +/- 20 uMAdult (>18 years old)Both
Normal		 details
SalivaDetected and Quantified0.00 +/- 20 uMAdult (>18 years old)Both
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
    • Zerihun T. Dame, ...
 details
SalivaDetected and Quantified>10 uMAdult (>18 years old)BothNormal details
UrineDetected and Quantified4.038 +/- 4.509 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Normal
    • Analysis of 30 no...
 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BreathDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothAsthma details
FecesDetected and Quantified0-661531.467 nmol/g wet fecesChildren (1-13 years old)Not Specified
Treated celiac disease		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer		 details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothAutism details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothPervasive Developmental Disorder Not Otherwise Specified details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Ulcerative colitis		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Crohn's disease 		details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Irritable bowel syndrome		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Ulcerative colitis		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Nonalcoholic fatty liver disease (NAFLD)		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothColorectal Cancer details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)FemaleMyalgic encephalomyelitis/chronic fatigue syndrome details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Metastatic melanoma		 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)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)Both
Diarrhea-predominant IBS		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothImmunoglobulin A nephropathy (IgAN) non progressor details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothImmunoglobulin A nephropathy (IgAN) progressor details
UrineDetected and Quantified9.459 +/- 4.538 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Eosinophilic esophagitis
    • Analysis of 30 no...
 details
Associated Disorders and Diseases
Disease References
Asthma
  1. van de Kant KD, van Berkel JJ, Jobsis Q, Lima Passos V, Klaassen EM, van der Sande L, van Schayck OC, de Jongste JC, van Schooten FJ, Derks E, Dompeling E, Dallinga JW: Exhaled breath profiling in diagnosing wheezy preschool children. Eur Respir J. 2013 Jan;41(1):183-8. doi: 10.1183/09031936.00122411. [PubMed:23277518 ]
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 ]
Ulcerative colitis
  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. De Preter V, Machiels K, Joossens M, Arijs I, Matthys C, Vermeire S, Rutgeerts P, Verbeke K: Faecal metabolite profiling identifies medium-chain fatty acids as discriminating compounds in IBD. Gut. 2015 Mar;64(3):447-58. doi: 10.1136/gutjnl-2013-306423. Epub 2014 May 8. [PubMed:24811995 ]
Nonalcoholic fatty liver disease
  1. Raman M, Ahmed I, Gillevet PM, Probert CS, Ratcliffe NM, Smith S, Greenwood R, Sikaroodi M, Lam V, Crotty P, Bailey J, Myers RP, Rioux KP: Fecal microbiome and volatile organic compound metabolome in obese humans with nonalcoholic fatty liver disease. Clin Gastroenterol Hepatol. 2013 Jul;11(7):868-75.e1-3. doi: 10.1016/j.cgh.2013.02.015. Epub 2013 Feb 27. [PubMed:23454028 ]
Diarrhoea predominant irritable bowel syndrome
  1. Ahmed I, Greenwood R, Costello Bde L, Ratcliffe NM, Probert CS: An investigation of fecal volatile organic metabolites in irritable bowel syndrome. PLoS One. 2013;8(3):e58204. doi: 10.1371/journal.pone.0058204. Epub 2013 Mar 13. [PubMed:23516449 ]
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. 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. 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 ]
  4. 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 ]
  5. Wang X, Wang J, Rao B, Deng L: Gut flora profiling and fecal metabolite composition of colorectal cancer patients and healthy individuals. Exp Ther Med. 2017 Jun;13(6):2848-2854. doi: 10.3892/etm.2017.4367. Epub 2017 Apr 20. [PubMed:28587349 ]
Celiac disease
  1. Di Cagno R, De Angelis M, De Pasquale I, Ndagijimana M, Vernocchi P, Ricciuti P, Gagliardi F, Laghi L, Crecchio C, Guerzoni ME, Gobbetti M, Francavilla R: Duodenal and faecal microbiota of celiac children: molecular, phenotype and metabolome characterization. BMC Microbiol. 2011 Oct 4;11:219. doi: 10.1186/1471-2180-11-219. [PubMed:21970810 ]
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 ]
Pervasive developmental disorder not otherwise specified
  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 ]
Crohn's disease
  1. De Preter V, Machiels K, Joossens M, Arijs I, Matthys C, Vermeire S, Rutgeerts P, Verbeke K: Faecal metabolite profiling identifies medium-chain fatty acids as discriminating compounds in IBD. Gut. 2015 Mar;64(3):447-58. doi: 10.1136/gutjnl-2013-306423. Epub 2014 May 8. [PubMed:24811995 ]
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 ]
Metastatic melanoma
  1. Frankel AE, Coughlin LA, Kim J, Froehlich TW, Xie Y, Frenkel EP, Koh AY: Metagenomic Shotgun Sequencing and Unbiased Metabolomic Profiling Identify Specific Human Gut Microbiota and Metabolites Associated with Immune Checkpoint Therapy Efficacy in Melanoma Patients. Neoplasia. 2017 Oct;19(10):848-855. doi: 10.1016/j.neo.2017.08.004. Epub 2017 Sep 15. [PubMed:28923537 ]
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 IDDB02406
Phenol Explorer Compound IDNot Available
FooDB IDFDB003230
KNApSAcK IDC00001208
Chemspider ID7701
KEGG Compound IDC00803
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkValeric acid
METLIN ID110
PubChem Compound7991
PDB IDNot Available
ChEBI ID17418
Food Biomarker OntologyNot Available
VMH IDM03134
MarkerDB IDMDB00000275
Good Scents IDNot Available
References
Synthesis ReferenceRuiz, Maria Olga; Cabezas, Jose Luis; Escudero, Isabel; Coca, Jose. Valeric acid extraction with tri-n-butyl phosphate impregnated in a macroporous resin: II. Studies in fixed bed columns. Journal of Chemical Technology and Biotechnology (2006), 81(3), 275-281.
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. 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 ]
  2. Hoverstad T, Fausa O, Bjorneklett A, Bohmer T: Short-chain fatty acids in the normal human feces. Scand J Gastroenterol. 1984 May;19(3):375-81. [PubMed:6740214 ]
  3. Vuotto ML, Miranda R, Ritieni A, Basile A, Ricciardi L, Di Prisco R, Nicolosi G, Mascolo N: Improvement of (+)-catechin inhibitory activity on human PMN respiratory burst by (+)-3-O-propionyl and (-)-3-O-valeryl substitution. J Pharm Pharmacol. 2003 Mar;55(3):399-405. [PubMed:12724048 ]
  4. Nielsen FH, Honore E, Kristoffersen K, Secher NJ, Pedersen GT: Changes in serum lipids during treatment with norgestrel, oestradiol-valerate and cycloprogynon. Acta Obstet Gynecol Scand. 1977;56(4):367-70. [PubMed:602705 ]
  5. Siddiqui O, Roberts MS, Polack AE: Percutaneous absorption of steroids: relative contributions of epidermal penetration and dermal clearance. J Pharmacokinet Biopharm. 1989 Aug;17(4):405-24. [PubMed:2614679 ]
  6. Sudo S, Sudo M, Simons CT, Dessirier JM, Carstens E: Sensitization of trigeminal caudalis neuronal responses to intraoral acid and salt stimuli and desensitization by nicotine. Pain. 2002 Aug;98(3):277-86. [PubMed:12127029 ]
  7. Punnonen R, Lovgren T, Kouvonen I: Demonstration of estrogen receptors in the skin. J Endocrinol Invest. 1980 Jul-Sep;3(3):217-21. [PubMed:7430556 ]
  8. Kuznetsov DD, Alsikafi NF, O'Connor RC, Steinberg GD: Intravesical valrubicin in the treatment of carcinoma in situ of the bladder. Expert Opin Pharmacother. 2001 Jun;2(6):1009-13. [PubMed:11585003 ]
  9. Punnonen R, Lovgren T, Kouvonen I: Demonstration of estrogen receptors in the skin. J Endocrinol Invest. 1980 Jul-Sep;3(3):217-21. [PubMed:6152964 ]
  10. Kubota K, Maibach HI: In vitro percutaneous permeation of betamethasone and betamethasone 17-valerate. J Pharm Sci. 1993 Oct;82(10):1039-45. [PubMed:8254489 ]
  11. Tauber VU: [Percutaneous absorption of diflucortolone valerate in guinea pigs and man (author's transl)]. Arzneimittelforschung. 1976;26(7b):1479-84. [PubMed:1036943 ]
  12. Saunders DM, Hunter JC, Shutt DA, O'Neill BJ: The effect of oestradiol valerate therapy on coagulation factors and lipid and oestrogen levels in oophorectomised women. Aust N Z J Obstet Gynaecol. 1978 Aug;18(3):198-201. [PubMed:283783 ]
  13. Abuknesha RA, Luk C: Paraquat enzyme-immunoassays in biological samples: assessment of the effects of hapten-protein bridge structures on assay sensitivity. Analyst. 2005 Jun;130(6):956-63. Epub 2005 Apr 25. [PubMed:15912246 ]
  14. Wilbur DS, Hamlin DK, Chyan MK, Kegley BB, Pathare PM: Biotin reagents for antibody pretargeting. 5. Additional studies of biotin conjugate design to provide biotinidase stability. Bioconjug Chem. 2001 Jul-Aug;12(4):616-23. [PubMed:11459467 ]
  15. Tauber VU, Amin M, Fuchs P, Speck U: [Comparative studies in man on the percutaneous absorption of diflucortolone valerate, betamethasone-17-valerate, beclomethasone dipropionate and fluocinolone acetonide]. Arzneimittelforschung. 1976;26(7b):1492-5. [PubMed:1036945 ]
  16. Lotti M, Moretto A: Promotion of organophosphate induced delayed polyneuropathy by certain esterase inhibitors. Chem Biol Interact. 1999 May 14;119-120:519-24. [PubMed:10421491 ]
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Enzymes

Enzyme Details
1. UDP-glucuronosyltransferase 1-1
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:
UGT1A1
Uniprot ID:
P22309
Molecular weight:
59590.91
Reactions
Valeric acid → 3,4,5-trihydroxy-6-(pentanoyloxy)oxane-2-carboxylic aciddetails
Enzyme Details
2. Acyl-coenzyme A synthetase ACSM1, mitochondrial
General function:
Involved in catalytic activity
Specific function:
Has medium-chain fatty acid:CoA ligase activity with broad substrate specificity (in vitro). Acts on acids from C(4) to C(11) and on the corresponding 3-hydroxy- and 2,3- or 3,4-unsaturated acids (in vitro). Functions as GTP-dependent lipoate-activating enzyme that generates the substrate for lipoyltransferase (By similarity).
Gene Name:
ACSM1
Uniprot ID:
Q08AH1
Molecular weight:
65272.74
Enzyme Details
3. Acyl-coenzyme A synthetase ACSM6, mitochondrial
General function:
Involved in catalytic activity
Specific function:
Not Available
Gene Name:
ACSM6
Uniprot ID:
Q6P461
Molecular weight:
53584.545
Enzyme Details
4. Acyl-coenzyme A synthetase ACSM2A, mitochondrial
General function:
Involved in catalytic activity
Specific function:
Has medium-chain fatty acid:CoA ligase activity with broad substrate specificity (in vitro). Acts on acids from C(4) to C(11) and on the corresponding 3-hydroxy- and 2,3- or 3,4-unsaturated acids (in vitro) (By similarity).
Gene Name:
ACSM2A
Uniprot ID:
Q08AH3
Molecular weight:
64223.7
Enzyme Details
5. Acyl-coenzyme A synthetase ACSM2B, mitochondrial
General function:
Involved in catalytic activity
Specific function:
Has medium-chain fatty acid:CoA ligase activity with broad substrate specificity (in vitro). Acts on acids from C(4) to C(11) and on the corresponding 3-hydroxy- and 2,3- or 3,4-unsaturated acids (in vitro).
Gene Name:
ACSM2B
Uniprot ID:
Q68CK6
Molecular weight:
64270.78
Enzyme Details
6. Acyl-coenzyme A synthetase ACSM3, mitochondrial
General function:
Involved in catalytic activity
Specific function:
Has medium-chain fatty acid:CoA ligase activity with broad substrate specificity (in vitro). Acts on acids from C(4) to C(11) and on the corresponding 3-hydroxy- and 2,3- or 3,4-unsaturated acids (in vitro) (By similarity).
Gene Name:
ACSM3
Uniprot ID:
Q53FZ2
Molecular weight:
66152.235
Enzyme Details
7. Acyl-coenzyme A synthetase ACSM5, mitochondrial
General function:
Involved in catalytic activity
Specific function:
Has medium-chain fatty acid:CoA ligase activity with broad substrate specificity (in vitro). Acts on acids from C(4) to C(11) and on the corresponding 3-hydroxy- and 2,3- or 3,4-unsaturated acids (in vitro) (By similarity).
Gene Name:
ACSM5
Uniprot ID:
Q6NUN0
Molecular weight:
64759.55
Enzyme Details
8. Acyl-coenzyme A synthetase ACSM4, mitochondrial
General function:
Involved in catalytic activity
Specific function:
Has medium-chain fatty acid:CoA ligase activity with broad substrate specificity (in vitro). Acts on acids from C(4) to C(11) and on the corresponding 3-hydroxy- and 2,3- or 3,4-unsaturated acids (in vitro) (By similarity).
Gene Name:
ACSM4
Uniprot ID:
P0C7M7
Molecular weight:
65702.225