NP-MRD: Showing NP-Card for 1,4-dimethyl 2,3-bis[5-(3,7-dimethylocta-2,6-dien-1-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl]butanedioate (NP0253580)

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Record Information

Version

2.0

Created at

2022-09-07 17:29:22 UTC

Updated at

2022-09-07 17:29:22 UTC

NP-MRD ID

NP0253580

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,4-dimethyl 2,3-bis[5-(3,7-dimethylocta-2,6-dien-1-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl]butanedioate

Description

1,4-Dimethyl 2,3-bis[5-(3,7-dimethylocta-2,6-dien-1-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl]butanedioate belongs to the class of organic compounds known as prenylquinones. These are quinones with a structure characterized by the quinone ring substituted by an prenyl side-chain. 1,4-dimethyl 2,3-bis[5-(3,7-dimethylocta-2,6-dien-1-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl]butanedioate is found in Lettowianthus stellatus. 1,4-Dimethyl 2,3-bis[5-(3,7-dimethylocta-2,6-dien-1-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl]butanedioate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 04121514082D          

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M  END

     RDKit          3D

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M  END


  Mrv0541 04121514082D          

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    1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    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  2  0  0  0  0
  3  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
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  4  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 16 27  1  0  0  0  0
 11 27  1  0  0  0  0
 27 28  2  0  0  0  0
  5 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 36 35  1  4  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 34 45  1  0  0  0  0
 29 45  1  0  0  0  0
 45 46  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0253580

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C(C(C(=O)OC)C1=CC(=O)C=C(CC=C(C)CCC=C(C)C)C1=O)C1=CC(=O)C=C(CC=C(C)CCC=C(C)C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H46O8/c1-23(2)11-9-13-25(5)15-17-27-19-29(39)21-31(35(27)41)33(37(43)45-7)34(38(44)46-8)32-22-30(40)20-28(36(32)42)18-16-26(6)14-10-12-24(3)4/h11-12,15-16,19-22,33-34H,9-10,13-14,17-18H2,1-8H3

> <INCHI_KEY>
HWCOBRZEMVYVFD-UHFFFAOYSA-N

> <FORMULA>
C38H46O8

> <MOLECULAR_WEIGHT>
630.778

> <EXACT_MASS>
630.319268441

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
70.56703450739386

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,4-dimethyl 2,3-bis[5-(3,7-dimethylocta-2,6-dien-1-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl]butanedioate

> <ALOGPS_LOGP>
4.88

> <JCHEM_LOGP>
7.6537005859999985

> <ALOGPS_LOGS>
-6.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.515175440011692

> <JCHEM_PKA_STRONGEST_BASIC>
-6.823404849217142

> <JCHEM_POLAR_SURFACE_AREA>
120.88

> <JCHEM_REFRACTIVITY>
185.71020000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.08e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4-dimethyl 2,3-bis[5-(3,7-dimethylocta-2,6-dien-1-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl]butanedioate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-APR-15         0                                  
HETATM    1  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.334  -3.850   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.667  -1.540   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669   3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.336   5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.669   7.700   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.003  10.010   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.337   7.700   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.002  -1.540   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.668  -8.470   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.001  -8.470   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.334  -8.470   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.000 -10.780   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.334 -13.090   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.667 -15.400   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   29                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9                                                            
CONECT   11    6   12   27                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   27                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   16   11   28                                                  
CONECT   28   27                                                            
CONECT   29    5   30   45                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   45                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   34   29   46                                                  
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   94    0
END

View in JSmol

Synonyms

Value	Source
1,4-Dimethyl 2,3-bis[5-(3,7-dimethylocta-2,6-dien-1-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl]butanedioic acid	Generator

Chemical Formula

C₃₈H₄₆O₈

Average Mass

630.7780 Da

Monoisotopic Mass

630.31927 Da

IUPAC Name

1,4-dimethyl 2,3-bis[5-(3,7-dimethylocta-2,6-dien-1-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl]butanedioate

Traditional Name

1,4-dimethyl 2,3-bis[5-(3,7-dimethylocta-2,6-dien-1-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl]butanedioate

CAS Registry Number

Not Available

SMILES

COC(=O)C(C(C(=O)OC)C1=CC(=O)C=C(CC=C(C)CCC=C(C)C)C1=O)C1=CC(=O)C=C(CC=C(C)CCC=C(C)C)C1=O

InChI Identifier

InChI=1S/C38H46O8/c1-23(2)11-9-13-25(5)15-17-27-19-29(39)21-31(35(27)41)33(37(43)45-7)34(38(44)46-8)32-22-30(40)20-28(36(32)42)18-16-26(6)14-10-12-24(3)4/h11-12,15-16,19-22,33-34H,9-10,13-14,17-18H2,1-8H3

InChI Key

HWCOBRZEMVYVFD-UHFFFAOYSA-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
Lettowianthus stellatus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as prenylquinones. These are quinones with a structure characterized by the quinone ring substituted by an prenyl side-chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Quinone and hydroquinone lipids

Direct Parent

Prenylquinones

Alternative Parents

Substituents

Prenylbenzoquinone
Monocyclic monoterpenoid
Monoterpenoid
P-benzoquinone
Quinone
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Methyl ester
Cyclic ketone
Ketone
Carboxylic acid ester
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

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	4.88	ALOGPS
logP	7.65	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	16.52	ChemAxon
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	120.88 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	185.71 m³·mol⁻¹	ChemAxon
Polarizability	70.57 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

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KEGG Compound ID

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BioCyc ID

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BiGG ID

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Wikipedia Link

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METLIN ID

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PubChem Compound

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PDB ID

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ChEBI ID

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Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for 1,4-dimethyl 2,3-bis[5-(3,7-dimethylocta-2,6-dien-1-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl]butanedioate (NP0253580)

MOL for NP0253580 (1,4-dimethyl 2,3-bis[5-(3,7-dimethylocta-2,6-dien-1-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl]butanedioate)

3D MOL for NP0253580 (1,4-dimethyl 2,3-bis[5-(3,7-dimethylocta-2,6-dien-1-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl]butanedioate)

3D SDF for NP0253580 (1,4-dimethyl 2,3-bis[5-(3,7-dimethylocta-2,6-dien-1-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl]butanedioate)

3D-SDF for NP0253580 (1,4-dimethyl 2,3-bis[5-(3,7-dimethylocta-2,6-dien-1-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl]butanedioate)

PDB for NP0253580 (1,4-dimethyl 2,3-bis[5-(3,7-dimethylocta-2,6-dien-1-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl]butanedioate)

3D PDB for NP0253580 (1,4-dimethyl 2,3-bis[5-(3,7-dimethylocta-2,6-dien-1-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl]butanedioate)

SMILES for NP0253580 (1,4-dimethyl 2,3-bis[5-(3,7-dimethylocta-2,6-dien-1-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl]butanedioate)

INCHI for NP0253580 (1,4-dimethyl 2,3-bis[5-(3,7-dimethylocta-2,6-dien-1-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl]butanedioate)

Structure for NP0253580 (1,4-dimethyl 2,3-bis[5-(3,7-dimethylocta-2,6-dien-1-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl]butanedioate)

3D Structure for NP0253580 (1,4-dimethyl 2,3-bis[5-(3,7-dimethylocta-2,6-dien-1-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl]butanedioate)