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Showing NP-Card for pentylmalonic acid (NP0281445)

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Record Information
Version2.0
Created at2022-09-09 07:47:41 UTC
Updated at2022-09-09 07:47:41 UTC
NP-MRD IDNP0281445
Secondary Accession NumbersNone
Natural Product Identification
Common Namepentylmalonic acid
DescriptionN-Pentylmalonic acid, also known as N-pentylmalonate, belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. pentylmalonic acid is found in Bellis perennis. Based on a literature review very few articles have been published on n-Pentylmalonic acid.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0281445 (pentylmalonic acid)


  Mrv1652309092209472D          

 12 11  0  0  0  0            999 V2000
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.1434    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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
Download

3D MOL for NP0281445 (pentylmalonic acid)

     RDKit          3D

 26 25  0  0  0  0  0  0  0  0999 V2000
    3.0635    0.6755   -0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6953   -0.7834   -0.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1941   -0.9789   -0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6606   -0.2879    0.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8185   -0.4273    0.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6154    0.1404   -0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0629   -0.0846    0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8744    0.8662    0.2696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5817   -1.3679    0.3178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4247    1.6113   -0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7476    2.2874    0.5758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0598    2.2433   -1.3220 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2890    1.0473    0.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2308    1.2899   -0.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0046    0.7776   -1.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1465   -1.2985   -1.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1555   -1.2039    0.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6919   -0.6104   -1.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0077   -2.0694   -0.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9672    0.7678    0.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1597   -0.7672    1.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1538   -1.4653    1.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1175    0.1825    1.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3748   -0.3749   -1.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4716   -2.0828   -0.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9636    1.9128   -1.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  9  1  0
  7  8  2  0
  6 10  1  0
 10 12  1  0
 10 11  2  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  9 25  1  0
 12 26  1  0
M  END
Download

3D SDF for NP0281445 (pentylmalonic acid)


  Mrv1652309092209472D          

 12 11  0  0  0  0            999 V2000
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.1434    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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0281445

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O4/c1-2-3-4-5-6(7(9)10)8(11)12/h6H,2-5H2,1H3,(H,9,10)(H,11,12)

> <INCHI_KEY>
LAWHHRXCBUNWFI-UHFFFAOYSA-N

> <FORMULA>
C8H14O4

> <MOLECULAR_WEIGHT>
174.196

> <EXACT_MASS>
174.089208931

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
18.08457599176257

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-pentylpropanedioic acid

> <JCHEM_LOGP>
1.9901436699999995

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.261399065112198

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4674303292941646

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
41.966300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
pentylmalonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0281445 (pentylmalonic acid)

Download
PDB for NP0281445 (pentylmalonic acid)
HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       0.000  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540  -2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310  -4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.850  -4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.620  -5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.160  -5.335   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.930  -6.668   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.470  -6.668   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       6.160  -8.002   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.930  -4.001   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.160  -2.667   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       8.470  -4.001   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                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    6   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

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3D PDB for NP0281445 (pentylmalonic acid)
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SMILES for NP0281445 (pentylmalonic acid)
CCCCCC(C(O)=O)C(O)=O
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INCHI for NP0281445 (pentylmalonic acid)
InChI=1S/C8H14O4/c1-2-3-4-5-6(7(9)10)8(11)12/h6H,2-5H2,1H3,(H,9,10)(H,11,12)
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View in JSmol
Synonyms
ValueSource
N-PentylmalonateGenerator
Chemical FormulaC8H14O4
Average Mass174.1960 Da
Monoisotopic Mass174.08921 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
CCCCCC(C(O)=O)C(O)=O
InChI Identifier
InChI=1S/C8H14O4/c1-2-3-4-5-6(7(9)10)8(11)12/h6H,2-5H2,1H3,(H,9,10)(H,11,12)
InChI KeyLAWHHRXCBUNWFI-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
Bellis perennisLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acids and conjugates  
Direct ParentMedium-chain fatty acids  
Alternative Parents
Substituents
  • Medium-chain fatty acid
    • 

  • Methyl-branched fatty acid
    • 

  • Branched fatty acid
    • 

  • 1,3-dicarbonyl compound
    • 

  • Dicarboxylic 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
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID11539  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12034  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]