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Showing NP-Card for 2-ethylpent-3-enoic acid (NP0219150)

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Record Information
Version1.0
Created at2022-09-05 20:03:28 UTC
Updated at2022-09-05 20:03:28 UTC
NP-MRD IDNP0219150
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-ethylpent-3-enoic acid
Description2-Ethylpent-3-enoic 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. 2-ethylpent-3-enoic acid is found in Artemisia judaica. It was first documented in 2022 (PMID: 36075445). Based on a literature review a significant number of articles have been published on 2-ethylpent-3-enoic acid (PMID: 36075423) (PMID: 36075416) (PMID: 36075366) (PMID: 36075339).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0219150 (2-ethylpent-3-enoic acid)


  Mrv1652309052222032D          

  9  8  0  0  0  0            999 V2000
    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
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
Download

3D MOL for NP0219150 (2-ethylpent-3-enoic acid)

     RDKit          3D

 21 20  0  0  0  0  0  0  0  0999 V2000
    3.3127   -0.6272    0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9694   -0.6088   -0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9763    0.0541    0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3929    0.0823   -0.3131 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3814   -0.6294    0.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7413   -0.5808   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8404    1.4412   -0.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0480    1.7485   -1.8386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0514    2.4240    0.3160 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7581   -1.6258    0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2107   -0.4770    1.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9713    0.1864   -0.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7453   -1.1404   -1.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839    0.5832    1.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3755   -0.5264   -1.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558   -1.7039    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3268   -0.2397    1.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5065   -0.2381    0.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0870   -1.5553   -0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7958    0.1466   -0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5250    3.2866    0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  2  0
  2  1  1  0
  4  7  1  0
  7  9  1  0
  7  8  2  0
  6 18  1  0
  6 19  1  0
  6 20  1  0
  5 16  1  0
  5 17  1  0
  4 15  1  6
  3 14  1  0
  2 13  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  9 21  1  0
M  END
Download

3D SDF for NP0219150 (2-ethylpent-3-enoic acid)


  Mrv1652309052222032D          

  9  8  0  0  0  0            999 V2000
    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
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0219150

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H12O2/c1-3-5-6(4-2)7(8)9/h3,5-6H,4H2,1-2H3,(H,8,9)

> <INCHI_KEY>
RPVFKZTXNWHGGE-UHFFFAOYSA-N

> <FORMULA>
C7H12O2

> <MOLECULAR_WEIGHT>
128.171

> <EXACT_MASS>
128.083729626

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
14.335756363725176

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethylpent-3-enoic acid

> <JCHEM_LOGP>
1.9919607493333331

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.95009208903256

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
36.764700000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-ethylpent-3-enoic acid

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0219150 (2-ethylpent-3-enoic acid)

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PDB for NP0219150 (2-ethylpent-3-enoic acid)
HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -2.667   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.770  -4.001   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       1.540  -2.667   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    4    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

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3D PDB for NP0219150 (2-ethylpent-3-enoic acid)
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SMILES for NP0219150 (2-ethylpent-3-enoic acid)
CCC(C=CC)C(O)=O
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INCHI for NP0219150 (2-ethylpent-3-enoic acid)
InChI=1S/C7H12O2/c1-3-5-6(4-2)7(8)9/h3,5-6H,4H2,1-2H3,(H,8,9)
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View in JSmol
Synonyms
ValueSource
2-Ethylpent-3-enoateGenerator
Chemical FormulaC7H12O2
Average Mass128.1710 Da
Monoisotopic Mass128.08373 Da
IUPAC Name2-ethylpent-3-enoic acid
Traditional Name2-ethylpent-3-enoic acid
CAS Registry NumberNot Available
SMILES
CCC(C=CC)C(O)=O
InChI Identifier
InChI=1S/C7H12O2/c1-3-5-6(4-2)7(8)9/h3,5-6H,4H2,1-2H3,(H,8,9)
InChI KeyRPVFKZTXNWHGGE-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Artemisia judaicaLOTUS Database
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
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.99ChemAxon
pKa (Strongest Acidic)4.95ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity36.76 m³·mol⁻¹ChemAxon
Polarizability14.34 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID110433648  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound54141565  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Duan SF, Zhang MM, Zhang X, Liu W, Zhang SH, Yang B, Dong Q, Han JG, Yu HL, Li T, Ji XY, Wu DD, Zhang XJ: HA-ADT suppresses esophageal squamous cell carcinoma progression via apoptosis promotion and autophagy inhibition. Exp Cell Res. 2022 Sep 6;420(1):113341. doi: 10.1016/j.yexcr.2022.113341. [PubMed:36075445  ] 
  2. Zhu Y, Xu T, Zhao D: Metal-doped carbon-supported/modified titanate nanotubes for perfluorooctane sulfonate degradation in water: Effects of preparation conditions, mechanisms, and parameter optimization. Sci Total Environ. 2022 Sep 5:158573. doi: 10.1016/j.scitotenv.2022.158573. [PubMed:36075423  ] 
  3. Ju YR, Chen CF, Lim YC, Tsai CY, Chen CW, Dong CD: Developing ecological risk assessment of metals released from sediment based on sediment quality guidelines linking with the properties: A case study for Kaohsiung Harbor. Sci Total Environ. 2022 Sep 6;852:158407. doi: 10.1016/j.scitotenv.2022.158407. [PubMed:36075416  ] 
  4. Lasters R, Groffen T, Eens M, Coertjens D, Gebbink WA, Hofman J, Bervoets L: Home-produced eggs: An important human exposure pathway of perfluoroalkylated substances (PFAS). Chemosphere. 2022 Sep 5;308(Pt 1):136283. doi: 10.1016/j.chemosphere.2022.136283. [PubMed:36075366  ] 
  5. Zou M, Tian W, Chu M, Gao H, Zhang D: Biochar composite derived from cellulase hydrolysis apple branch for quinolone antibiotics enhanced removal: Precursor pyrolysis performance, functional group introduction and adsorption mechanisms. Environ Pollut. 2022 Sep 5;313:120104. doi: 10.1016/j.envpol.2022.120104. [PubMed:36075339  ] 
  6. LOTUS database [Link]