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Showing NP-Card for (2e)-deca-2,4-dienedioic acid (NP0247518)

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Record Information
Version2.0
Created at2022-09-07 09:24:05 UTC
Updated at2022-09-07 09:24:05 UTC
NP-MRD IDNP0247518
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2e)-deca-2,4-dienedioic acid
DescriptionNot Available
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0247518 ((2e)-deca-2,4-dienedioic acid)


  Mrv1652309072211242D          

 14 13  0  0  0  0            999 V2000
    0.3316    5.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    3.9039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  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  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
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3D MOL for NP0247518 ((2e)-deca-2,4-dienedioic acid)

     RDKit          3D

 28 27  0  0  0  0  0  0  0  0999 V2000
    5.9057   -1.4228   -1.0367 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0486   -0.9661   -0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3094   -1.0234    1.0986 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8121   -0.3906   -0.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9335    0.0816    0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6792    0.6687   -0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7756    1.1490    0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4848    1.7386    0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6972    0.9996    0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6870   -0.4327    0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8829   -1.1740    0.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0977   -0.5017    0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5952    0.5245    0.6878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7311   -1.0158   -0.9659 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6182   -1.3354    1.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5798   -0.3314   -1.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1744    0.0253    1.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4876    0.7092   -1.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0025    1.0918    1.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5480    1.7295   -1.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4911    2.8032    0.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7364    1.0173    1.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5712    1.5112    0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7472   -0.5053   -0.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7420   -0.9487    0.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8596   -2.2332    0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8926   -1.1386    1.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5627   -0.6297   -1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 12  1  0
 12 13  2  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  2  0
  6  5  1  0
  5  4  2  0
  4  2  1  0
  2  3  1  0
  2  1  2  0
 14 28  1  0
 11 26  1  0
 11 27  1  0
 10 24  1  0
 10 25  1  0
  9 22  1  0
  9 23  1  0
  8 20  1  0
  8 21  1  0
  7 19  1  0
  6 18  1  0
  5 17  1  0
  4 16  1  0
  3 15  1  0
M  END
Download

3D SDF for NP0247518 ((2e)-deca-2,4-dienedioic acid)


  Mrv1652309072211242D          

 14 13  0  0  0  0            999 V2000
    0.3316    5.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    3.9039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  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  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0247518

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)CCCCC=C\C=C\C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1,3,5,7H,2,4,6,8H2,(H,11,12)(H,13,14)/b3-1?,7-5+

> <INCHI_KEY>
FRWVXIATCBRYHA-ZVMMGVQYSA-N

> <FORMULA>
C10H14O4

> <MOLECULAR_WEIGHT>
198.218

> <EXACT_MASS>
198.089208931

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
20.979374551663973

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-deca-2,4-dienedioic acid

> <JCHEM_LOGP>
1.9048308556666664

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.257529545011156

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.6465703977784525

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
53.352900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-deca-2,4-dienedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0247518 ((2e)-deca-2,4-dienedioic acid)

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PDB for NP0247518 ((2e)-deca-2,4-dienedioic acid)
HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  O   UNK     0       0.619   9.597   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.619   8.057   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.715   7.287   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.953   7.287   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.953   5.747   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.286   4.977   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       9.955   1.127   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    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                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

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3D PDB for NP0247518 ((2e)-deca-2,4-dienedioic acid)
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SMILES for NP0247518 ((2e)-deca-2,4-dienedioic acid)
OC(=O)CCCCC=C\C=C\C(O)=O
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INCHI for NP0247518 ((2e)-deca-2,4-dienedioic acid)
InChI=1S/C10H14O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1,3,5,7H,2,4,6,8H2,(H,11,12)(H,13,14)/b3-1?,7-5+
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View in JSmol
SynonymsNot Available
Chemical FormulaC10H14O4
Average Mass198.2180 Da
Monoisotopic Mass198.08921 Da
IUPAC Name(2E)-deca-2,4-dienedioic acid
Traditional Name(2E)-deca-2,4-dienedioic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CCCCC=C\C=C\C(O)=O
InChI Identifier
InChI=1S/C10H14O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1,3,5,7H,2,4,6,8H2,(H,11,12)(H,13,14)/b3-1?,7-5+
InChI KeyFRWVXIATCBRYHA-ZVMMGVQYSA-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 OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP1.9ChemAxon
pKa (Strongest Acidic)4.65ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity53.35 m³·mol⁻¹ChemAxon
Polarizability20.98 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General References
  1. LOTUS database [Link]