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Showing metabocard for 2-Propylacrylic acid (HMDB0245232)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:19:22 UTC
Update Date2021-09-26 22:53:34 UTC
HMDB IDHMDB0245232
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Propylacrylic acid
Description2-Propylacrylic acid, also known as 2-propylacrylate, 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 very few articles have been published on 2-Propylacrylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-propylacrylic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Propylacrylic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0245232 (2-Propylacrylic acid)

  Mrv1652309112100192D          

  8  7  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
    1.9520    1.9520    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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
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3D MOL for HMDB0245232 (2-Propylacrylic acid)

HMDB0245232
     RDKit          3D
2-Propylacrylic acid
 18 17  0  0  0  0  0  0  0  0999 V2000
    1.1732    0.9645   -0.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0698    0.0602   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2309   -0.3299    0.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3906    0.3738   -0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6599   -0.1615    0.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2755   -0.5525    0.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2592   -1.4267    1.4332 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5331   -0.2011    0.0387 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1240    1.2731   -1.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2777    1.4350   -1.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2683   -0.1248    1.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4034   -1.4280    0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4388    0.0675   -1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3571    1.4664   -0.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5352    0.4346    0.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7467   -1.2304    0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5513   -0.1302    1.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8700   -0.4901   -0.8812 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
  2  6  1  0
  6  7  2  0
  6  8  1  0
  1  9  1  0
  1 10  1  0
  3 11  1  0
  3 12  1  0
  4 13  1  0
  4 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 HMDB0245232 (2-Propylacrylic acid)

  Mrv1652309112100192D          

  8  7  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
    1.9520    1.9520    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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245232

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O2/c1-3-4-5(2)6(7)8/h2-4H2,1H3,(H,7,8)

> <INCHI_KEY>
HEBDGRTWECSNNT-UHFFFAOYSA-N

> <FORMULA>
C6H10O2

> <MOLECULAR_WEIGHT>
114.144

> <EXACT_MASS>
114.068079562

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
12.268032966152305

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylidenepentanoic acid

> <ALOGPS_LOGP>
1.66

> <JCHEM_LOGP>
1.817635112

> <ALOGPS_LOGS>
-0.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.067064497712588

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
30.8505

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.69e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylidenepentanoic acid

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0245232 (2-Propylacrylic acid)

HMDB0245232
     RDKit          3D
2-Propylacrylic acid
 18 17  0  0  0  0  0  0  0  0999 V2000
    1.1732    0.9645   -0.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0698    0.0602   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2309   -0.3299    0.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3906    0.3738   -0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6599   -0.1615    0.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2755   -0.5525    0.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2592   -1.4267    1.4332 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5331   -0.2011    0.0387 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1240    1.2731   -1.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2777    1.4350   -1.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2683   -0.1248    1.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4034   -1.4280    0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4388    0.0675   -1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3571    1.4664   -0.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5352    0.4346    0.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7467   -1.2304    0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5513   -0.1302    1.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8700   -0.4901   -0.8812 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
  2  6  1  0
  6  7  2  0
  6  8  1  0
  1  9  1  0
  1 10  1  0
  3 11  1  0
  3 12  1  0
  4 13  1  0
  4 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 HMDB0245232 (2-Propylacrylic acid)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         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       3.644   3.644   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.311   2.104   0.000  0.00  0.00           O+0
HETATM    8  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    6                                                  
CONECT    5    4                                                            
CONECT    6    4    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 HMDB0245232 (2-Propylacrylic acid)

COMPND    HMDB0245232
HETATM    1  C1  UNL     1       1.173   0.964  -0.952  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.070   0.060  -0.002  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.231  -0.330   0.526  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.391   0.374  -0.097  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.660  -0.162   0.580  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.275  -0.552   0.522  1.00  0.00           C  
HETATM    7  O1  UNL     1       2.259  -1.427   1.433  1.00  0.00           O  
HETATM    8  O2  UNL     1       3.533  -0.201   0.039  1.00  0.00           O  
HETATM    9  H1  UNL     1       2.124   1.273  -1.362  1.00  0.00           H  
HETATM   10  H2  UNL     1       0.278   1.435  -1.357  1.00  0.00           H  
HETATM   11  H3  UNL     1      -0.268  -0.125   1.630  1.00  0.00           H  
HETATM   12  H4  UNL     1      -0.403  -1.428   0.404  1.00  0.00           H  
HETATM   13  H5  UNL     1      -1.439   0.068  -1.177  1.00  0.00           H  
HETATM   14  H6  UNL     1      -1.357   1.466  -0.011  1.00  0.00           H  
HETATM   15  H7  UNL     1      -3.535   0.435   0.317  1.00  0.00           H  
HETATM   16  H8  UNL     1      -2.747  -1.230   0.308  1.00  0.00           H  
HETATM   17  H9  UNL     1      -2.551  -0.130   1.684  1.00  0.00           H  
HETATM   18  H10 UNL     1       3.870  -0.490  -0.881  1.00  0.00           H  
CONECT    1    2    2    9   10
CONECT    2    3    6
CONECT    3    4   11   12
CONECT    4    5   13   14
CONECT    5   15   16   17
CONECT    6    7    7    8
CONECT    8   18
END
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SMILES for HMDB0245232 (2-Propylacrylic acid)

CCCC(=C)C(O)=O
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INCHI for HMDB0245232 (2-Propylacrylic acid)

InChI=1S/C6H10O2/c1-3-4-5(2)6(7)8/h2-4H2,1H3,(H,7,8)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-PropylacrylateGenerator
Chemical FormulaC6H10O2
Average Molecular Weight114.144
Monoisotopic Molecular Weight114.068079562
IUPAC Name2-methylidenepentanoic acid
Traditional Name2-methylidenepentanoic acid
CAS Registry NumberNot Available
SMILES
CCCC(=C)C(O)=O
InChI Identifier
InChI=1S/C6H10O2/c1-3-4-5(2)6(7)8/h2-4H2,1H3,(H,7,8)
InChI KeyHEBDGRTWECSNNT-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 DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
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 LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal 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 ID4337755
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5165043
PDB IDNot Available
ChEBI IDNot Available
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. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]