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Showing metabocard for 2-Pentenoic acid (HMDB0032459)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:55 UTC
Update Date2023-02-21 17:22:12 UTC
HMDB IDHMDB0032459
Secondary Accession Numbers
  • HMDB32459
Metabolite Identification
Common Name2-Pentenoic acid
Description2-Pentenoic acid, also known as (2E)-2-pentenoate or 5:1, N-3 trans, belongs to the class of organic compounds known as straight chain fatty acids. These are fatty acids with a straight aliphatic chain. Based on a literature review a significant number of articles have been published on 2-Pentenoic acid.
Structure
Data?1677000132
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032459 (2-Pentenoic acid)

  Mrv0541 05061306312D          

  7  6  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
    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
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
M  END
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3D MOL for HMDB0032459 (2-Pentenoic acid)

HMDB0032459
     RDKit          3D
2-Pentenoic acid
 15 14  0  0  0  0  0  0  0  0999 V2000
   -1.8146    0.4797    0.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4585   -0.7134   -0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009   -0.7647   -0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7747    0.1442   -0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2224    0.0445   -0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7200   -0.8727   -0.9561 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1035    0.9757    0.2719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9132    0.5460    0.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4865    1.3865   -0.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3044    0.3306    1.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7562   -1.6731    0.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0071   -0.5762   -1.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4375   -1.5551   -1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4132    0.9635    0.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0701    1.2843    1.2303 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  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
  4 14  1  0
  7 15  1  0
M  END
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3D SDF for HMDB0032459 (2-Pentenoic acid)

  Mrv0541 05061306312D          

  7  6  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
    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
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032459

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h3-4H,2H2,1H3,(H,6,7)/b4-3+

> <INCHI_KEY>
YIYBQIKDCADOSF-ONEGZZNKSA-N

> <FORMULA>
C5H8O2

> <MOLECULAR_WEIGHT>
100.1158

> <EXACT_MASS>
100.0524295

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
10.556536545892072

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.19

> <JCHEM_LOGP>
1.364150952333333

> <ALOGPS_LOGS>
-0.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.031307006720007

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
27.565900000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.26e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trans-2-pentenoic acid

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0032459 (2-Pentenoic acid)

HMDB0032459
     RDKit          3D
2-Pentenoic acid
 15 14  0  0  0  0  0  0  0  0999 V2000
   -1.8146    0.4797    0.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4585   -0.7134   -0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009   -0.7647   -0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7747    0.1442   -0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2224    0.0445   -0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7200   -0.8727   -0.9561 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1035    0.9757    0.2719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9132    0.5460    0.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4865    1.3865   -0.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3044    0.3306    1.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7562   -1.6731    0.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0071   -0.5762   -1.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4375   -1.5551   -1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4132    0.9635    0.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0701    1.2843    1.2303 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  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
  4 14  1  0
  7 15  1  0
M  END
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PDB for HMDB0032459 (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       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -2.310  -1.334   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 HMDB0032459 (2-Pentenoic acid)

COMPND    HMDB0032459
HETATM    1  C1  UNL     1      -1.815   0.480   0.484  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.459  -0.713  -0.376  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.001  -0.765  -0.576  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.775   0.144  -0.038  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.222   0.045  -0.269  1.00  0.00           C  
HETATM    6  O1  UNL     1       2.720  -0.873  -0.956  1.00  0.00           O  
HETATM    7  O2  UNL     1       3.103   0.976   0.272  1.00  0.00           O  
HETATM    8  H1  UNL     1      -2.913   0.546   0.642  1.00  0.00           H  
HETATM    9  H2  UNL     1      -1.486   1.387  -0.043  1.00  0.00           H  
HETATM   10  H3  UNL     1      -1.304   0.331   1.465  1.00  0.00           H  
HETATM   11  H4  UNL     1      -1.756  -1.673   0.112  1.00  0.00           H  
HETATM   12  H5  UNL     1      -2.007  -0.576  -1.344  1.00  0.00           H  
HETATM   13  H6  UNL     1       0.437  -1.555  -1.168  1.00  0.00           H  
HETATM   14  H7  UNL     1       0.413   0.964   0.566  1.00  0.00           H  
HETATM   15  H8  UNL     1       3.070   1.284   1.230  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3   11   12
CONECT    3    4    4   13
CONECT    4    5   14
CONECT    5    6    6    7
CONECT    7   15
END
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SMILES for HMDB0032459 (2-Pentenoic acid)

CC\C=C\C(O)=O
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INCHI for HMDB0032459 (2-Pentenoic acid)

InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h3-4H,2H2,1H3,(H,6,7)/b4-3+
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
Chemical FormulaC5H8O2
Average Molecular Weight100.1158
Monoisotopic Molecular Weight100.0524295
IUPAC Name(2E)-pent-2-enoic acid
Traditional Nametrans-2-pentenoic acid
CAS Registry Number626-98-2
SMILES
CC\C=C\C(O)=O
InChI Identifier
InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h3-4H,2H2,1H3,(H,6,7)/b4-3+
InChI KeyYIYBQIKDCADOSF-ONEGZZNKSA-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
  • Unsaturated fatty acid
  • 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 effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility62.9 mg/mL at 20 °CNot Available
LogPNot AvailableNot Available
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 IDFDB010036
KNApSAcK IDC00011928
Chemspider ID553682
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPentenoic acid
METLIN IDNot Available
PubChem Compound638122
PDB IDNot Available
ChEBI ID38366
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. (). EAFUS: Everything Added to Food in the United States.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.