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Showing metabocard for 2-ene-Valproic acid (HMDB0013902)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:00:24 UTC
Update Date2023-02-21 17:18:06 UTC
HMDB IDHMDB0013902
Secondary Accession Numbers
  • HMDB13902
Metabolite Identification
Common Name2-ene-Valproic acid
Description2-ene-Valproic acid, also known as 2-en-valproate or 2-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. Based on a literature review a small amount of articles have been published on 2-ene-Valproic acid.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0013902 (2-ene-Valproic acid)

  Mrv0541 06191310292D          

 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  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  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 HMDB0013902 (2-ene-Valproic acid)

HMDB0013902
     RDKit          3D
2-ene-Valproic acid
 24 23  0  0  0  0  0  0  0  0999 V2000
    2.5574   -1.3245   -0.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4599   -1.1518    0.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3276    0.2734    0.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2263    0.9011    0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0288    0.4043    0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4911   -0.9266   -0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0138   -0.7314   -0.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3035    2.3893    0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7629    3.0233    0.4268 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4768    3.0149    0.9709 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2212   -0.7154   -1.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6383   -2.3996   -0.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5071   -0.9267   -0.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0205   -1.6264    1.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6874   -1.7773    0.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2713    0.8285    0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3556    1.0288   -0.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7941    0.8549    0.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5873   -1.6627    0.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1749   -1.4003   -1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4015   -1.6891   -0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5080   -0.3503    0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9976    0.0616   -1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4183    3.9020    1.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  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
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 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
Download

3D SDF for HMDB0013902 (2-ene-Valproic acid)

  Mrv0541 06191310292D          

 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  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  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>
HMDB0013902

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC\C(=C/CC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O2/c1-3-5-7(6-4-2)8(9)10/h5H,3-4,6H2,1-2H3,(H,9,10)/b7-5+

> <INCHI_KEY>
ZKNJEOBYOLUGKJ-FNORWQNLSA-N

> <FORMULA>
C8H14O2

> <MOLECULAR_WEIGHT>
142.1956

> <EXACT_MASS>
142.099379692

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
16.328791602960443

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-2-propylpent-2-enoic acid

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
2.6488387716666675

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.181732985883871

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
41.125

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.53e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-Ene-VPA

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0013902 (2-ene-Valproic acid)

HMDB0013902
     RDKit          3D
2-ene-Valproic acid
 24 23  0  0  0  0  0  0  0  0999 V2000
    2.5574   -1.3245   -0.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4599   -1.1518    0.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3276    0.2734    0.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2263    0.9011    0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0288    0.4043    0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4911   -0.9266   -0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0138   -0.7314   -0.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3035    2.3893    0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7629    3.0233    0.4268 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4768    3.0149    0.9709 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2212   -0.7154   -1.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6383   -2.3996   -0.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5071   -0.9267   -0.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0205   -1.6264    1.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6874   -1.7773    0.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2713    0.8285    0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3556    1.0288   -0.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7941    0.8549    0.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5873   -1.6627    0.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1749   -1.4003   -1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4015   -1.6891   -0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5080   -0.3503    0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9976    0.0616   -1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4183    3.9020    1.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  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
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 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 HMDB0013902 (2-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 HMDB0013902 (2-ene-Valproic acid)

COMPND    HMDB0013902
HETATM    1  C1  UNL     1       2.557  -1.325  -0.635  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.460  -1.152   0.466  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.328   0.273   0.605  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.226   0.901   0.412  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.029   0.404   0.047  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.491  -0.927  -0.230  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.014  -0.731  -0.562  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.303   2.389   0.610  1.00  0.00           C  
HETATM    9  O1  UNL     1      -0.763   3.023   0.427  1.00  0.00           O  
HETATM   10  O2  UNL     1       1.477   3.015   0.971  1.00  0.00           O  
HETATM   11  H1  UNL     1       2.221  -0.715  -1.491  1.00  0.00           H  
HETATM   12  H2  UNL     1       2.638  -2.400  -0.871  1.00  0.00           H  
HETATM   13  H3  UNL     1       3.507  -0.927  -0.229  1.00  0.00           H  
HETATM   14  H4  UNL     1       2.021  -1.626   1.347  1.00  0.00           H  
HETATM   15  H5  UNL     1       0.687  -1.777   0.095  1.00  0.00           H  
HETATM   16  H6  UNL     1       2.271   0.828   0.901  1.00  0.00           H  
HETATM   17  H7  UNL     1      -1.356   1.029  -0.879  1.00  0.00           H  
HETATM   18  H8  UNL     1      -1.794   0.855   0.798  1.00  0.00           H  
HETATM   19  H9  UNL     1      -1.587  -1.663   0.592  1.00  0.00           H  
HETATM   20  H10 UNL     1      -1.175  -1.400  -1.211  1.00  0.00           H  
HETATM   21  H11 UNL     1      -3.401  -1.689  -0.924  1.00  0.00           H  
HETATM   22  H12 UNL     1      -3.508  -0.350   0.334  1.00  0.00           H  
HETATM   23  H13 UNL     1      -2.998   0.062  -1.341  1.00  0.00           H  
HETATM   24  H14 UNL     1       1.418   3.902   1.424  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4    4   16
CONECT    4    5    8
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 HMDB0013902 (2-ene-Valproic acid)

CCC\C(=C/CC)C(O)=O
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INCHI for HMDB0013902 (2-ene-Valproic acid)

InChI=1S/C8H14O2/c1-3-5-7(6-4-2)8(9)10/h5H,3-4,6H2,1-2H3,(H,9,10)/b7-5+
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
Chemical FormulaC8H14O2
Average Molecular Weight142.1956
Monoisotopic Molecular Weight142.099379692
IUPAC Name(2E)-2-propylpent-2-enoic acid
Traditional Name2-Ene-VPA
CAS Registry NumberNot Available
SMILES
CCC\C(=C/CC)C(O)=O
InChI Identifier
InChI=1S/C8H14O2/c1-3-5-7(6-4-2)8(9)10/h5H,3-4,6H2,1-2H3,(H,9,10)/b7-5+
InChI KeyZKNJEOBYOLUGKJ-FNORWQNLSA-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 locationSource
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
Predicted Chromatographic Properties
Spectra
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 ID4941657
KEGG Compound IDC16653
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6437068
PDB IDNot Available
ChEBI ID288752
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.