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Showing metabocard for 4-ene-Valproic acid (HMDB0013897)

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enzymes (14)transporters (4) Show 18 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:00:23 UTC
Update Date2023-02-21 17:18:06 UTC
HMDB IDHMDB0013897
Secondary Accession Numbers
  • HMDB13897
Metabolite Identification
Common Name4-ene-Valproic acid
Description4-ene-Valproic acid, also known as 4-en-valproate or 4-ene-vpa, belongs to the class of organic compounds known as methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present. 4-ene-Valproic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Data?1676999886
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0013897 (4-ene-Valproic acid)


  Mrv0541 06191310282D          

 10  9  0  0  0  0            999 V2000
    6.9314   -2.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6458   -3.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3603   -2.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0747   -3.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7891   -2.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3603   -4.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3603   -5.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0747   -4.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5036   -3.4100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7891   -2.1726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
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3D MOL for HMDB0013897 (4-ene-Valproic acid)

HMDB0013897
     RDKit          3D
4-ene-Valproic acid
 24 23  0  0  0  0  0  0  0  0999 V2000
   -2.9591   -1.4188    0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1142   -0.5831    1.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6346    0.6136    0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1088    0.5961    0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3384   -0.6224   -0.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8124   -0.7097   -0.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5725   -0.7539    0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2805    1.8583   -0.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8579    1.8675   -1.5384 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0112    3.0596    0.1927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3323   -2.3036    1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3170   -1.2495   -0.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7916   -0.7987    2.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1426    0.6827   -0.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8909    1.5017    0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2928    0.5038    1.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0061   -1.5442   -0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1909   -0.6189   -1.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0085   -1.7114   -1.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2759    0.0340   -1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8420   -0.8350    1.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3432   -1.5580    0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1470    0.2010    0.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6934    3.7888    0.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  4  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  7 23  1  0
 10 24  1  0
M  END
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3D SDF for HMDB0013897 (4-ene-Valproic acid)


  Mrv0541 06191310282D          

 10  9  0  0  0  0            999 V2000
    6.9314   -2.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6458   -3.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3603   -2.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0747   -3.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7891   -2.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3603   -4.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3603   -5.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0747   -4.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5036   -3.4100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7891   -2.1726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0013897

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC(CC=C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O2/c1-3-5-7(6-4-2)8(9)10/h3,7H,1,4-6H2,2H3,(H,9,10)

> <INCHI_KEY>
UMYDNZXEHYSVFY-UHFFFAOYSA-N

> <FORMULA>
C8H14O2

> <MOLECULAR_WEIGHT>
142.1956

> <EXACT_MASS>
142.099379692

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
16.072397254477004

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-propylpent-4-enoic acid

> <ALOGPS_LOGP>
2.21

> <JCHEM_LOGP>
2.494463084666667

> <ALOGPS_LOGS>
-1.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.059618424592811

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
40.2932

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-Ene-VPA

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0013897 (4-ene-Valproic acid)

HMDB0013897
     RDKit          3D
4-ene-Valproic acid
 24 23  0  0  0  0  0  0  0  0999 V2000
   -2.9591   -1.4188    0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1142   -0.5831    1.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6346    0.6136    0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1088    0.5961    0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3384   -0.6224   -0.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8124   -0.7097   -0.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5725   -0.7539    0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2805    1.8583   -0.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8579    1.8675   -1.5384 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0112    3.0596    0.1927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3323   -2.3036    1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3170   -1.2495   -0.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7916   -0.7987    2.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1426    0.6827   -0.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8909    1.5017    0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2928    0.5038    1.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0061   -1.5442   -0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1909   -0.6189   -1.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0085   -1.7114   -1.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2759    0.0340   -1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8420   -0.8350    1.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3432   -1.5580    0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1470    0.2010    0.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6934    3.7888    0.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  4  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  7 23  1  0
 10 24  1  0
M  END
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PDB for HMDB0013897 (4-ene-Valproic acid)

HEADER    PROTEIN                                 19-JUN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-13         0                                  
HETATM    1  C   UNK     0      12.939  -5.595   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.272  -6.365   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.606  -5.595   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.940  -6.365   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.273  -5.595   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.606  -8.675   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.606 -10.215   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.940  -7.905   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      19.607  -6.365   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      18.273  -4.055   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    8    5                                                  
CONECT    5    4    9   10                                                  
CONECT    6    7    8                                                       
CONECT    7    6                                                            
CONECT    8    4    6                                                       
CONECT    9    5                                                            
CONECT   10    5                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0013897 (4-ene-Valproic acid)

COMPND    HMDB0013897
HETATM    1  C1  UNL     1      -2.959  -1.419   0.512  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.114  -0.583   1.092  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.635   0.614   0.355  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.109   0.596   0.201  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.338  -0.622  -0.558  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.812  -0.710  -0.743  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.573  -0.754   0.558  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.280   1.858  -0.432  1.00  0.00           C  
HETATM    9  O1  UNL     1       0.858   1.868  -1.538  1.00  0.00           O  
HETATM   10  O2  UNL     1       0.011   3.060   0.193  1.00  0.00           O  
HETATM   11  H1  UNL     1      -3.332  -2.304   1.016  1.00  0.00           H  
HETATM   12  H2  UNL     1      -3.317  -1.250  -0.506  1.00  0.00           H  
HETATM   13  H3  UNL     1      -1.792  -0.799   2.102  1.00  0.00           H  
HETATM   14  H4  UNL     1      -2.143   0.683  -0.622  1.00  0.00           H  
HETATM   15  H5  UNL     1      -1.891   1.502   0.964  1.00  0.00           H  
HETATM   16  H6  UNL     1       0.293   0.504   1.236  1.00  0.00           H  
HETATM   17  H7  UNL     1       0.006  -1.544  -0.040  1.00  0.00           H  
HETATM   18  H8  UNL     1      -0.191  -0.619  -1.533  1.00  0.00           H  
HETATM   19  H9  UNL     1       2.009  -1.711  -1.232  1.00  0.00           H  
HETATM   20  H10 UNL     1       2.276   0.034  -1.388  1.00  0.00           H  
HETATM   21  H11 UNL     1       1.842  -0.835   1.387  1.00  0.00           H  
HETATM   22  H12 UNL     1       3.343  -1.558   0.580  1.00  0.00           H  
HETATM   23  H13 UNL     1       3.147   0.201   0.726  1.00  0.00           H  
HETATM   24  H14 UNL     1       0.693   3.789   0.349  1.00  0.00           H  
CONECT    1    2    2   11   12
CONECT    2    3   13
CONECT    3    4   14   15
CONECT    4    5    8   16
CONECT    5    6   17   18
CONECT    6    7   19   20
CONECT    7   21   22   23
CONECT    8    9    9   10
CONECT   10   24
END
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SMILES for HMDB0013897 (4-ene-Valproic acid)

CCCC(CC=C)C(O)=O
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INCHI for HMDB0013897 (4-ene-Valproic acid)

InChI=1S/C8H14O2/c1-3-5-7(6-4-2)8(9)10/h3,7H,1,4-6H2,2H3,(H,9,10)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
4-En-valproic acidKegg
4-Ene-vpaKegg
4-En-valproateGenerator
4-Ene-valproateGenerator
2-Propyl-4-pentenoic acid, (+-)-isomerHMDB
2-Propyl-4-pentenoic acid, (R)-isomerHMDB
4-En-vpaHMDB
2-Propyl-4-pentenoic acid, (S)-isomerHMDB
4-Ene vpaHMDB
4-Ene valproic acidHMDB
delta(4)-VPAHMDB
2-Propyl-4-pentenoic acidMeSH
Chemical FormulaC8H14O2
Average Molecular Weight142.1956
Monoisotopic Molecular Weight142.099379692
IUPAC Name2-propylpent-4-enoic acid
Traditional Name4-Ene-VPA
CAS Registry NumberNot Available
SMILES
CCCC(CC=C)C(O)=O
InChI Identifier
InChI=1S/C8H14O2/c1-3-5-7(6-4-2)8(9)10/h3,7H,1,4-6H2,2H3,(H,9,10)
InChI KeyUMYDNZXEHYSVFY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentMethyl-branched fatty acids
Alternative Parents
Substituents
  • Methyl-branched fatty acid
  • Unsaturated 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 effectNot Available
Disposition
Biological location
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility4.11 g/LALOGPS
logP2.21ALOGPS
logP2.49ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)5.06ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity40.29 m³·mol⁻¹ChemAxon
Polarizability16.07 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]+132.85231661259
DarkChem[M-H]-129.69431661259
DeepCCS[M+H]+131.58130932474
DeepCCS[M-H]-128.730932474
DeepCCS[M-2H]-165.29330932474
DeepCCS[M+Na]+140.26930932474
AllCCS[M+H]+135.632859911
AllCCS[M+H-H2O]+131.432859911
AllCCS[M+NH4]+139.432859911
AllCCS[M+Na]+140.632859911
AllCCS[M-H]-133.632859911
AllCCS[M+Na-2H]-135.932859911
AllCCS[M+HCOO]-138.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-ene-Valproic acidCCCC(CC=C)C(O)=O1930.1Standard polar33892256
4-ene-Valproic acidCCCC(CC=C)C(O)=O1059.5Standard non polar33892256
4-ene-Valproic acidCCCC(CC=C)C(O)=O1108.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-ene-Valproic acid,1TMS,isomer #1C=CCC(CCC)C(=O)O[Si](C)(C)C1133.4Semi standard non polar33892256
4-ene-Valproic acid,1TBDMS,isomer #1C=CCC(CCC)C(=O)O[Si](C)(C)C(C)(C)C1372.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-ene-Valproic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-002g-9200000000-e85cd45e6d27260477122017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-ene-Valproic acid GC-MS (1 TMS) - 70eV, Positivesplash10-00g4-9200000000-a0a0f43f56bb0c2b07372017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-ene-Valproic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-ene-Valproic acid 10V, Positive-QTOFsplash10-0006-3900000000-07730d5d83672175358d2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-ene-Valproic acid 20V, Positive-QTOFsplash10-002g-9400000000-cba7ce895429c56ec0482016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-ene-Valproic acid 40V, Positive-QTOFsplash10-0006-9000000000-973c71f0586c704d90a12016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-ene-Valproic acid 10V, Negative-QTOFsplash10-0006-3900000000-050ed8600839841b42012016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-ene-Valproic acid 20V, Negative-QTOFsplash10-0005-9500000000-4cc8be13048a625bb9272016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-ene-Valproic acid 40V, Negative-QTOFsplash10-052e-9100000000-0091f70f969e57f83c802016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-ene-Valproic acid 10V, Negative-QTOFsplash10-0006-0900000000-a6139db738181db5c1612021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-ene-Valproic acid 20V, Negative-QTOFsplash10-0002-9000000000-0be03bcfd0b624861e822021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-ene-Valproic acid 40V, Negative-QTOFsplash10-00kf-9000000000-c340b34c1598e995aece2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-ene-Valproic acid 10V, Positive-QTOFsplash10-052e-9100000000-89f802b74b4e8204d7d22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-ene-Valproic acid 20V, Positive-QTOFsplash10-0a4i-9000000000-78e40bb395a6a502f4202021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-ene-Valproic acid 40V, Positive-QTOFsplash10-0a4i-9000000000-ba16201ed185238088502021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID94669
KEGG Compound IDC16648
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound104896
PDB IDNot Available
ChEBI ID410867
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Only showing the first 10 proteins. There are 18 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details
1. 4-aminobutyrate aminotransferase, mitochondrial
General function:
Involved in 4-aminobutyrate transaminase activity
Specific function:
Catalyzes the conversion of gamma-aminobutyrate and L-beta-aminoisobutyrate to succinate semialdehyde and methylmalonate semialdehyde, respectively. Can also convert delta-aminovalerate and beta-alanine.
Gene Name:
ABAT
Uniprot ID:
P80404
Molecular weight:
56438.405
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. Loscher W: Anticonvulsant and biochemical effects of inhibitors of GABA aminotransferase and valproic acid during subchronic treatment in mice. Biochem Pharmacol. 1982 Mar 1;31(5):837-42. [PubMed:6805473 ]
  4. Ha JH, Lee DU, Lee JT, Kim JS, Yong CS, Kim JA, Ha JS, Huh K: 4-Hydroxybenzaldehyde from Gastrodia elata B1. is active in the antioxidation and GABAergic neuromodulation of the rat brain. J Ethnopharmacol. 2000 Nov;73(1-2):329-33. [PubMed:11025174 ]
  5. Semba J, Kuroda Y, Takahashi R: Potential antidepressant properties of subchronic GABA transaminase inhibitors in the forced swimming test in mice. Neuropsychobiology. 1989;21(3):152-6. [PubMed:2559361 ]
  6. Rosenberg G: The mechanisms of action of valproate in neuropsychiatric disorders: can we see the forest for the trees? Cell Mol Life Sci. 2007 Aug;64(16):2090-103. [PubMed:17514356 ]
Enzyme Details
2. UDP-glucuronosyltransferase 1-9
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 has specificity for phenols.
Gene Name:
UGT1A9
Uniprot ID:
O60656
Molecular weight:
59940.495
References
  1. Zhou SF, Zhou ZW, Yang LP, Cai JP: Substrates, inducers, inhibitors and structure-activity relationships of human Cytochrome P450 2C9 and implications in drug development. Curr Med Chem. 2009;16(27):3480-675. Epub 2009 Sep 1. [PubMed:19515014 ]
Enzyme Details
3. Prostaglandin G/H synthase 1
General function:
Involved in peroxidase activity
Specific function:
May play an important role in regulating or promoting cell proliferation in some normal and neoplastically transformed cells.
Gene Name:
PTGS1
Uniprot ID:
P23219
Molecular weight:
68685.82
References
  1. Zhou SF, Zhou ZW, Yang LP, Cai JP: Substrates, inducers, inhibitors and structure-activity relationships of human Cytochrome P450 2C9 and implications in drug development. Curr Med Chem. 2009;16(27):3480-675. Epub 2009 Sep 1. [PubMed:19515014 ]
Enzyme Details
4. Cytochrome P450 3A4
General function:
Involved in monooxygenase activity
Specific function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation reactions (e.g. caffeine 8-oxidation, omeprazole sulphoxidation, midazolam 1'-hydroxylation and midazolam 4-hydroxylation) of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,8-cineole 2-exo-monooxygenase. The enzyme also hydroxylates etoposide.
Gene Name:
CYP3A4
Uniprot ID:
P08684
Molecular weight:
57255.585
References
  1. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
Enzyme Details
5. Cytochrome P450 2C9
General function:
Involved in monooxygenase activity
Specific function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. This enzyme contributes to the wide pharmacokinetics variability of the metabolism of drugs such as S-warfarin, diclofenac, phenytoin, tolbutamide and losartan.
Gene Name:
CYP2C9
Uniprot ID:
P11712
Molecular weight:
55627.365
References
  1. Zhou SF, Zhou ZW, Yang LP, Cai JP: Substrates, inducers, inhibitors and structure-activity relationships of human Cytochrome P450 2C9 and implications in drug development. Curr Med Chem. 2009;16(27):3480-675. Epub 2009 Sep 1. [PubMed:19515014 ]
  2. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
Enzyme Details
6. Cytochrome P450 2C19
General function:
Involved in monooxygenase activity
Specific function:
Responsible for the metabolism of a number of therapeutic agents such as the anticonvulsant drug S-mephenytoin, omeprazole, proguanil, certain barbiturates, diazepam, propranolol, citalopram and imipramine.
Gene Name:
CYP2C19
Uniprot ID:
P33261
Molecular weight:
55944.565
References
  1. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
Enzyme Details
7. Cytochrome P450 2C18
General function:
Involved in monooxygenase activity
Specific function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics.
Gene Name:
CYP2C18
Uniprot ID:
P33260
Molecular weight:
55710.075
References
  1. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
Enzyme Details
8. Cytochrome P450 2B6
General function:
Involved in monooxygenase activity
Specific function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,4-cineole 2-exo-monooxygenase.
Gene Name:
CYP2B6
Uniprot ID:
P20813
Molecular weight:
56277.81
References
  1. Zhou SF, Zhou ZW, Yang LP, Cai JP: Substrates, inducers, inhibitors and structure-activity relationships of human Cytochrome P450 2C9 and implications in drug development. Curr Med Chem. 2009;16(27):3480-675. Epub 2009 Sep 1. [PubMed:19515014 ]
Enzyme Details
9. Cytochrome P450 3A5
General function:
Involved in monooxygenase activity
Specific function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics.
Gene Name:
CYP3A5
Uniprot ID:
P20815
Molecular weight:
57108.065
References
  1. Zhou SF, Zhou ZW, Yang LP, Cai JP: Substrates, inducers, inhibitors and structure-activity relationships of human Cytochrome P450 2C9 and implications in drug development. Curr Med Chem. 2009;16(27):3480-675. Epub 2009 Sep 1. [PubMed:19515014 ]
Enzyme Details
10. Cytochrome P450 1A2
General function:
Involved in monooxygenase activity
Specific function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Most active in catalyzing 2-hydroxylation. Caffeine is metabolized primarily by cytochrome CYP1A2 in the liver through an initial N3-demethylation. Also acts in the metabolism of aflatoxin B1 and acetaminophen. Participates in the bioactivation of carcinogenic aromatic and heterocyclic amines. Catalizes the N-hydroxylation of heterocyclic amines and the O-deethylation of phenacetin.
Gene Name:
CYP1A2
Uniprot ID:
P05177
Molecular weight:
58406.915
References
  1. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Transporters

Enzyme Details
1. Monocarboxylate transporter 1
General function:
Involved in transmembrane transport
Specific function:
Proton-linked monocarboxylate transporter. Catalyzes the rapid transport across the plasma membrane of many monocarboxylates such as lactate, pyruvate, branched-chain oxo acids derived from leucine, valine and isoleucine, and the ketone bodies acetoacetate, beta-hydroxybutyrate and acetate
Gene Name:
SLC16A1
Uniprot ID:
P53985
Molecular weight:
53957.7
References
  1. Tamai I, Sai Y, Ono A, Kido Y, Yabuuchi H, Takanaga H, Satoh E, Ogihara T, Amano O, Izeki S, Tsuji A: Immunohistochemical and functional characterization of pH-dependent intestinal absorption of weak organic acids by the monocarboxylic acid transporter MCT1. J Pharm Pharmacol. 1999 Oct;51(10):1113-21. [PubMed:10579682 ]
Enzyme Details
2. Solute carrier family 22 member 5
General function:
Involved in ion transmembrane transporter activity
Specific function:
Sodium-ion dependent, high affinity carnitine transporter. Involved in the active cellular uptake of carnitine. Transports one sodium ion with one molecule of carnitine. Also transports organic cations such as tetraethylammonium (TEA) without the involvement of sodium. Also relative uptake activity ratio of carnitine to TEA is 11.3
Gene Name:
SLC22A5
Uniprot ID:
O76082
Molecular weight:
62751.1
References
  1. Ohashi R, Tamai I, Yabuuchi H, Nezu JI, Oku A, Sai Y, Shimane M, Tsuji A: Na(+)-dependent carnitine transport by organic cation transporter (OCTN2): its pharmacological and toxicological relevance. J Pharmacol Exp Ther. 1999 Nov;291(2):778-84. [PubMed:10525100 ]
Enzyme Details
3. Solute carrier family 22 member 6
General function:
Involved in ion transmembrane transporter activity
Specific function:
Involved in the renal elimination of endogenous and exogenous organic anions. Functions as organic anion exchanger when the uptake of one molecule of organic anion is coupled with an efflux of one molecule of endogenous dicarboxylic acid (glutarate, ketoglutarate, etc). Mediates the sodium-independent uptake of 2,3-dimercapto-1-propanesulfonic acid (DMPS). Mediates the sodium-independent uptake of p- aminohippurate (PAH), ochratoxin (OTA), acyclovir (ACV), 3'-azido- 3-'deoxythymidine (AZT), cimetidine (CMD), 2,4-dichloro- phenoxyacetate (2,4-D), hippurate (HA), indoleacetate (IA), indoxyl sulfate (IS) and 3-carboxy-4-methyl-5-propyl-2- furanpropionate (CMPF), cidofovir, adefovir, 9-(2- phosphonylmethoxyethyl) guanine (PMEG), 9-(2- phosphonylmethoxyethyl) diaminopurine (PMEDAP) and edaravone sulfate. PAH uptake is inhibited by p- chloromercuribenzenesulphonate (PCMBS), diethyl pyrocarbonate (DEPC), sulindac, diclofenac, carprofen, glutarate and okadaic acid. PAH uptake is inhibited by benzothiazolylcysteine (BTC), S-chlorotrifluoroethylcysteine (CTFC), cysteine S-conjugates S-dichlorovinylcysteine (DCVC), furosemide, steviol, phorbol 12-myristate 13-acetate (PMA), calcium ionophore A23187, benzylpenicillin, furosemide, indomethacin, bumetamide, losartan, probenecid, phenol red, urate, and alpha-ketoglutarate
Gene Name:
SLC22A6
Uniprot ID:
Q4U2R8
Molecular weight:
61815.8
References
  1. Sekine T, Watanabe N, Hosoyamada M, Kanai Y, Endou H: Expression cloning and characterization of a novel multispecific organic anion transporter. J Biol Chem. 1997 Jul 25;272(30):18526-9. [PubMed:9228014 ]
Enzyme Details
4. Solute carrier family 22 member 7
General function:
Involved in transmembrane transport
Specific function:
Mediates sodium-independent multispecific organic anion transport. Transport of prostaglandin E2, prostaglandin F2, tetracycline, bumetanide, estrone sulfate, glutarate, dehydroepiandrosterone sulfate, allopurinol, 5-fluorouracil, paclitaxel, L-ascorbic acid, salicylate, ethotrexate, and alpha- ketoglutarate
Gene Name:
SLC22A7
Uniprot ID:
Q9Y694
Molecular weight:
60025.0
References
  1. Kobayashi Y, Ohshiro N, Shibusawa A, Sasaki T, Tokuyama S, Sekine T, Endou H, Yamamoto T: Isolation, characterization and differential gene expression of multispecific organic anion transporter 2 in mice. Mol Pharmacol. 2002 Jul;62(1):7-14. [PubMed:12065749 ]

Only showing the first 10 proteins. There are 18 proteins in total.

Show all enzymes and transporters