NP-MRD: Showing NP-Card for (2e,6e,10e,14e)-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenedioic acid (NP0331038)

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Record Information

Version

2.0

Created at

2022-09-12 16:59:01 UTC

Updated at

2022-09-12 16:59:01 UTC

NP-MRD ID

NP0331038

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e,6e,10e,14e)-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenedioic acid

Description

(2e,6e,10e,14e)-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenedioic acid is found in Nectandra puberula.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 54 53  0  0  0  0  0  0  0  0999 V2000
    2.1452   -0.9014    1.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7895   -0.7933    0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6762   -0.3147   -0.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0245    0.1104   -0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0488   -0.7380   -0.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4277   -0.3965   -0.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5613   -1.1306   -1.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6287    0.5513    0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9824    0.8665    0.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0117    0.3121    0.3323 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1843    1.8659    1.7315 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4614   -1.2098   -0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5686   -0.3470    0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9398   -0.6748   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6975    0.2417   -0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1461    1.6330   -0.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0832   -0.0765   -1.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0276    0.8201   -0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4438    0.5791   -0.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3121    0.1950    0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8089    0.0213    1.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7302   -0.0496   -0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5554   -0.4090    0.8267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1182    0.1375   -1.3412 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3313   -1.3486    2.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0314   -1.5632    1.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3399    0.1065    2.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4548   -0.2187   -1.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1659    1.1943   -0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0864   -0.0415    0.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9643   -0.6237   -2.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8640   -1.7930   -0.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1491   -1.7202   -0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1850   -1.8779   -1.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2321   -0.4690   -1.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8034    1.0943    0.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1922    2.8456    1.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4190   -1.0674   -1.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3268   -2.2764   -0.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4244   -0.5803    1.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3355    0.6899    0.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3309   -1.6786    0.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9289    2.2633   -1.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8303    2.0770    0.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2535    1.6176   -1.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1927    0.0394   -2.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3018   -1.1159   -0.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7987    1.8667   -0.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8170    0.7221    0.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7529    0.7231   -1.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9668   -0.7241    1.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4067    0.9328    2.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5810   -0.4489    2.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1346    1.0822   -1.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 24  1  0
 22 23  2  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 11  1  0
  9 10  2  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 16 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 21 51  1  0
 21 52  1  0
 21 53  1  0
 24 54  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  7 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
 11 37  1  0
M  END


  Mrv1652309122218592D          

 24 23  0  0  0  0            999 V2000
    4.5375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 C   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 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
    2.0625    2.1434    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
    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
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  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
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331038

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(CC\C=C(/C)CC\C=C(/C)C(O)=O)=C/CC\C(C)=C\C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O4/c1-15(10-6-12-17(3)14-19(21)22)8-5-9-16(2)11-7-13-18(4)20(23)24/h9-10,13-14H,5-8,11-12H2,1-4H3,(H,21,22)(H,23,24)/b15-10+,16-9+,17-14+,18-13+

> <INCHI_KEY>
HCVPUYBRWDQARC-CBWMIROOSA-N

> <FORMULA>
C20H30O4

> <MOLECULAR_WEIGHT>
334.456

> <EXACT_MASS>
334.214409446

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
39.673820821438774

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,6E,10E,14E)-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenedioic acid

> <JCHEM_LOGP>
5.333778983

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.398127461178894

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.794605061441767

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
100.37189999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2E,6E,10E,14E)-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       8.470   6.668   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.780   5.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.090   6.668   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.090   9.336   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.400   8.002   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      17.710   9.336   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      15.400  10.669   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       8.470   4.001   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.850   4.001   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -2.310  -1.334   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    2   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   46    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₃₀O₄

Average Mass

334.4560 Da

Monoisotopic Mass

334.21441 Da

IUPAC Name

(2E,6E,10E,14E)-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenedioic acid

Traditional Name

(2E,6E,10E,14E)-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenedioic acid

CAS Registry Number

Not Available

SMILES

C\C(CC\C=C(/C)CC\C=C(/C)C(O)=O)=C/CC\C(C)=C\C(O)=O

InChI Identifier

InChI=1S/C20H30O4/c1-15(10-6-12-17(3)14-19(21)22)8-5-9-16(2)11-7-13-18(4)20(23)24/h9-10,13-14H,5-8,11-12H2,1-4H3,(H,21,22)(H,23,24)/b15-10+,16-9+,17-14+,18-13+

InChI Key

HCVPUYBRWDQARC-CBWMIROOSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Nectandra puberula	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.33	ChemAxon
pKa (Strongest Acidic)	4.79	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	100.37 m³·mol⁻¹	ChemAxon
Polarizability	39.67 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2e,6e,10e,14e)-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenedioic acid (NP0331038)

MOL for NP0331038 ((2e,6e,10e,14e)-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenedioic acid)

3D MOL for NP0331038 ((2e,6e,10e,14e)-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenedioic acid)

3D SDF for NP0331038 ((2e,6e,10e,14e)-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenedioic acid)

3D-SDF for NP0331038 ((2e,6e,10e,14e)-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenedioic acid)

PDB for NP0331038 ((2e,6e,10e,14e)-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenedioic acid)

3D PDB for NP0331038 ((2e,6e,10e,14e)-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenedioic acid)

SMILES for NP0331038 ((2e,6e,10e,14e)-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenedioic acid)

INCHI for NP0331038 ((2e,6e,10e,14e)-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenedioic acid)

Structure for NP0331038 ((2e,6e,10e,14e)-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenedioic acid)

3D Structure for NP0331038 ((2e,6e,10e,14e)-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenedioic acid)