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Showing metabocard for 2-Methyl-2-pentenoic acid (HMDB0031560)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:44:03 UTC
Update Date2023-02-21 17:20:49 UTC
HMDB IDHMDB0031560
Secondary Accession Numbers
  • HMDB31560
Metabolite Identification
Common Name2-Methyl-2-pentenoic acid
Description2-Methyl-2-pentenoic acid 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 significant number of articles have been published on 2-Methyl-2-pentenoic acid.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031560 (2-Methyl-2-pentenoic acid)

  Mrv0541 05061306002D          

  8  7  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
M  END
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3D MOL for HMDB0031560 (2-Methyl-2-pentenoic acid)

HMDB0031560
     RDKit          3D
2-Methyl-2-pentenoic acid
 18 17  0  0  0  0  0  0  0  0999 V2000
    2.6108   -0.0223    0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4421   -0.5750   -0.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2229   -0.6970    0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9068   -0.0730    0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0501   -0.3513    0.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1220    0.8474   -1.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3179    1.2116   -1.9492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3892    1.4501   -1.2291 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8283   -0.6841    1.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4626    1.0073    0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4858   -0.0330   -0.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8292   -1.6067   -0.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4033   -0.0236   -1.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2686   -1.3759    1.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5527   -1.3053    0.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8060    0.4507    0.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7012   -0.3167    2.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7076    2.0967   -0.5021 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
  4  6  1  0
  6  7  2  0
  6  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  5 15  1  0
  5 16  1  0
  5 17  1  0
  8 18  1  0
M  END
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3D SDF for HMDB0031560 (2-Methyl-2-pentenoic acid)

  Mrv0541 05061306002D          

  8  7  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031560

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O2/c1-3-4-5(2)6(7)8/h4H,3H2,1-2H3,(H,7,8)/b5-4-

> <INCHI_KEY>
JJYWRQLLQAKNAD-PLNGDYQASA-N

> <FORMULA>
C6H10O2

> <MOLECULAR_WEIGHT>
114.1424

> <EXACT_MASS>
114.068079564

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.438758952410687

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-2-methylpent-2-enoic acid

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
1.759701441666667

> <ALOGPS_LOGS>
-0.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.064645143304718

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
31.923

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-2-methylpent-2-enoic acid

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0031560 (2-Methyl-2-pentenoic acid)

HMDB0031560
     RDKit          3D
2-Methyl-2-pentenoic acid
 18 17  0  0  0  0  0  0  0  0999 V2000
    2.6108   -0.0223    0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4421   -0.5750   -0.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2229   -0.6970    0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9068   -0.0730    0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0501   -0.3513    0.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1220    0.8474   -1.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3179    1.2116   -1.9492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3892    1.4501   -1.2291 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8283   -0.6841    1.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4626    1.0073    0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4858   -0.0330   -0.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8292   -1.6067   -0.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4033   -0.0236   -1.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2686   -1.3759    1.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5527   -1.3053    0.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8060    0.4507    0.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7012   -0.3167    2.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7076    2.0967   -0.5021 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
  4  6  1  0
  6  7  2  0
  6  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  5 15  1  0
  5 16  1  0
  5 17  1  0
  8 18  1  0
M  END
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PDB for HMDB0031560 (2-Methyl-2-pentenoic acid)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.770   1.334   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       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -2.310  -1.334   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    5                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    2    4    6                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0031560 (2-Methyl-2-pentenoic acid)

COMPND    HMDB0031560
HETATM    1  C1  UNL     1       2.611  -0.022   0.280  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.442  -0.575  -0.521  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.223  -0.697   0.262  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.907  -0.073   0.016  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.050  -0.351   0.965  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.122   0.847  -1.075  1.00  0.00           C  
HETATM    7  O1  UNL     1      -0.318   1.212  -1.949  1.00  0.00           O  
HETATM    8  O2  UNL     1      -2.389   1.450  -1.229  1.00  0.00           O  
HETATM    9  H1  UNL     1       2.828  -0.684   1.145  1.00  0.00           H  
HETATM   10  H2  UNL     1       2.463   1.007   0.597  1.00  0.00           H  
HETATM   11  H3  UNL     1       3.486  -0.033  -0.410  1.00  0.00           H  
HETATM   12  H4  UNL     1       1.829  -1.607  -0.832  1.00  0.00           H  
HETATM   13  H5  UNL     1       1.403  -0.024  -1.458  1.00  0.00           H  
HETATM   14  H6  UNL     1       0.269  -1.376   1.134  1.00  0.00           H  
HETATM   15  H7  UNL     1      -2.553  -1.305   0.703  1.00  0.00           H  
HETATM   16  H8  UNL     1      -2.806   0.451   0.858  1.00  0.00           H  
HETATM   17  H9  UNL     1      -1.701  -0.317   2.015  1.00  0.00           H  
HETATM   18  H10 UNL     1      -2.708   2.097  -0.502  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3   12   13
CONECT    3    4    4   14
CONECT    4    5    6
CONECT    5   15   16   17
CONECT    6    7    7    8
CONECT    8   18
END
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SMILES for HMDB0031560 (2-Methyl-2-pentenoic acid)

CC\C=C(\C)C(O)=O
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INCHI for HMDB0031560 (2-Methyl-2-pentenoic acid)

InChI=1S/C6H10O2/c1-3-4-5(2)6(7)8/h4H,3H2,1-2H3,(H,7,8)/b5-4-
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Methyl-2-pentenoateGenerator
(2E)-2-Methyl-2-pentenoic acidHMDB
2-Pentene-2-carboxylic acidHMDB
3-Ethyl-2-methylacrylic acidHMDB
FEMA 3195HMDB
Chemical FormulaC6H10O2
Average Molecular Weight114.1424
Monoisotopic Molecular Weight114.068079564
IUPAC Name(2Z)-2-methylpent-2-enoic acid
Traditional Name(2Z)-2-methylpent-2-enoic acid
CAS Registry Number3142-72-1
SMILES
CC\C=C(\C)C(O)=O
InChI Identifier
InChI=1S/C6H10O2/c1-3-4-5(2)6(7)8/h4H,3H2,1-2H3,(H,7,8)/b5-4-
InChI KeyJJYWRQLLQAKNAD-PLNGDYQASA-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 DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting Point24.00 to 26.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Boiling Point123.00 to 125.00 °C. @ 30.00 mm HgThe Good Scents Company Information System
Water Solubility0The Good Scents Company Information System
LogP1.586 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008175
KNApSAcK IDNot Available
Chemspider ID4940988
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6436344
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1006481
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.