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Showing NP-Card for deca-4,6-diynoic acid (NP0292552)

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Record Information
Version2.0
Created at2022-09-10 00:07:55 UTC
Updated at2022-09-10 00:07:55 UTC
NP-MRD IDNP0292552
Secondary Accession NumbersNone
Natural Product Identification
Common Namedeca-4,6-diynoic acid
DescriptionDeca-4,6-diynoic acid 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. deca-4,6-diynoic acid is found in Bellis perennis. Deca-4,6-diynoic acid is a weakly acidic compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0292552 (deca-4,6-diynoic acid)


  Mrv1533004241510262D          

 12 11  0  0  0  0            999 V2000
    4.5375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    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
   -0.8250   -0.0000    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
   -2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -0.0000    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  3  0  0  0  0
  5  6  1  0  0  0  0
  6  7  3  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
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3D MOL for NP0292552 (deca-4,6-diynoic acid)

     RDKit          3D

 24 23  0  0  0  0  0  0  0  0999 V2000
   -4.1686   -0.3075   -0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9798    1.1857    0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9036    1.6333   -0.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6927    0.8964   -0.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6724    0.2820   -0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5280   -0.4207   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5446   -1.0211    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7837   -1.7736    0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9618   -0.7923    0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0578   -0.2006   -0.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2259   -0.5454   -1.7499 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0319    0.7194   -1.2229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6991   -0.4466   -1.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2245   -0.8552   -0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8358   -0.7017    0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9425    1.6641   -0.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7372    1.4299    1.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    1.4394   -1.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7334    2.7295   -0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6558   -2.1461    1.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9085   -2.6192   -0.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7962   -0.0199    1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8612   -1.4016    0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5043    1.2716   -0.5115 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  3  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  1  0
  9 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
  8 20  1  0
  8 21  1  0
  9 22  1  0
  9 23  1  0
 12 24  1  0
M  END
Download

3D SDF for NP0292552 (deca-4,6-diynoic acid)


  Mrv1533004241510262D          

 12 11  0  0  0  0            999 V2000
    4.5375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    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
   -0.8250   -0.0000    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
   -2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -0.0000    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  3  0  0  0  0
  5  6  1  0  0  0  0
  6  7  3  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0292552

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC#CC#CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-3,8-9H2,1H3,(H,11,12)

> <INCHI_KEY>
XCPOOOWWRLQSDS-UHFFFAOYSA-N

> <FORMULA>
C10H12O2

> <MOLECULAR_WEIGHT>
164.204

> <EXACT_MASS>
164.083729626

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
19.219146427807775

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
deca-4,6-diynoic acid

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
2.758584117

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.743862299376047

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
48.20040000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
deca-4,6-diynoic acid

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0292552 (deca-4,6-diynoic acid)

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PDB for NP0292552 (deca-4,6-diynoic acid)
HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       8.470   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.930   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.160  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.620  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.080  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.540  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.850  -1.334   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.620  -2.667   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -4.620  -0.000   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                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   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 NP0292552 (deca-4,6-diynoic acid)
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SMILES for NP0292552 (deca-4,6-diynoic acid)
CCCC#CC#CCCC(O)=O
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INCHI for NP0292552 (deca-4,6-diynoic acid)
InChI=1S/C10H12O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-3,8-9H2,1H3,(H,11,12)
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Synonyms
ValueSource
Deca-4,6-diynoateGenerator
Chemical FormulaC10H12O2
Average Mass164.2040 Da
Monoisotopic Mass164.08373 Da
IUPAC Namedeca-4,6-diynoic acid
Traditional Namedeca-4,6-diynoic acid
CAS Registry NumberNot Available
SMILES
CCCC#CC#CCCC(O)=O
InChI Identifier
InChI=1S/C10H12O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-3,8-9H2,1H3,(H,11,12)
InChI KeyXCPOOOWWRLQSDS-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
    • 

  • 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 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
logP2.74ALOGPS
logP2.76ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)3.74ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity48.2 m³·mol⁻¹ChemAxon
Polarizability19.22 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10352027  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]