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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:51:24 UTC

Update Date

2022-03-07 02:53:26 UTC

HMDB ID

HMDB0032721

Secondary Accession Numbers

HMDB32721

Metabolite Identification

Common Name

2-Methyl-1,4-naphthalenediol bis(dihydrogen phosphate)

Description

2-Methyl-1,4-naphthalenediol bis(dihydrogen phosphate) belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. 2-Methyl-1,4-naphthalenediol bis(dihydrogen phosphate) is a drug. Based on a literature review a significant number of articles have been published on 2-Methyl-1,4-naphthalenediol bis(dihydrogen phosphate).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0032721
     RDKit          3D
2-Methyl-1,4-naphthalenediol bis(dihydrogen phosphate)
 33 34  0  0  0  0  0  0  0  0999 V2000
   -2.3798    1.4796   -1.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1993    0.8525   -0.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0587    1.2552   -1.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378    0.7395   -0.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3836    1.2151   -1.0556 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9815    1.2319   -0.9843 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.5225    1.7272    0.3769 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7038    2.3090   -2.1480 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7246   -0.2767   -1.3597 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0377   -0.2217    0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1279   -0.7966    1.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9878   -1.7622    1.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7231   -2.1732    2.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3579   -1.6123    1.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1969   -0.6507    0.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3463   -0.1040    0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5149   -0.5711    0.5159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0985   -0.4404    0.3011 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.6991    0.9723    0.2482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9891   -1.1590    1.6203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6346   -1.2905   -1.0728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7496    2.2959   -0.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0709    0.6924   -1.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9357    1.9817   -2.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1750    2.0205   -2.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8376    3.1938   -1.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7847   -0.3577   -2.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0924   -0.4786    0.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8738   -2.1646    2.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6104   -2.9307    3.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3429   -1.9257    1.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4088   -1.1596    2.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9387   -1.8910   -1.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  4 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 16  2  1  0
 15 10  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  8 26  1  0
  9 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 14 31  1  0
 20 32  1  0
 21 33  1  0
M  END


  Mrv0541 05061306392D          

 21 22  0  0  0  0            999 V2000
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    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
    2.1434    1.2375    0.0000 C   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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    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
    2.5559   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  2  0  0  0  0
  9  8  1  0  0  0  0
 10  6  2  0  0  0  0
 10  8  1  0  0  0  0
 11  7  2  0  0  0  0
 11  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 20 13  1  0  0  0  0
 20 14  2  0  0  0  0
 20 18  1  0  0  0  0
 21 15  1  0  0  0  0
 21 16  1  0  0  0  0
 21 17  2  0  0  0  0
 21 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032721

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(OP(O)(O)=O)C2=CC=CC=C2C(OP(O)(O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H12O8P2/c1-7-6-10(18-20(12,13)14)8-4-2-3-5-9(8)11(7)19-21(15,16)17/h2-6H,1H3,(H2,12,13,14)(H2,15,16,17)

> <INCHI_KEY>
JTNHOVZOOVVGHI-UHFFFAOYSA-N

> <FORMULA>
C11H12O8P2

> <MOLECULAR_WEIGHT>
334.1557

> <EXACT_MASS>
334.000740384

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
27.428663525030892

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[2-methyl-4-(phosphonooxy)naphthalen-1-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
1.5612830273333334

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.075618569922639

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4713832235792101

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
73.257

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[2-methyl-4-(phosphonooxy)naphthalen-1-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032721
     RDKit          3D
2-Methyl-1,4-naphthalenediol bis(dihydrogen phosphate)
 33 34  0  0  0  0  0  0  0  0999 V2000
   -2.3798    1.4796   -1.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1993    0.8525   -0.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0587    1.2552   -1.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378    0.7395   -0.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3836    1.2151   -1.0556 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9815    1.2319   -0.9843 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.5225    1.7272    0.3769 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7038    2.3090   -2.1480 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7246   -0.2767   -1.3597 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0377   -0.2217    0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1279   -0.7966    1.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9878   -1.7622    1.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7231   -2.1732    2.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3579   -1.6123    1.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1969   -0.6507    0.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3463   -0.1040    0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5149   -0.5711    0.5159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0985   -0.4404    0.3011 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.6991    0.9723    0.2482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9891   -1.1590    1.6203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6346   -1.2905   -1.0728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7496    2.2959   -0.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0709    0.6924   -1.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9357    1.9817   -2.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1750    2.0205   -2.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8376    3.1938   -1.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7847   -0.3577   -2.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0924   -0.4786    0.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8738   -2.1646    2.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6104   -2.9307    3.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3429   -1.9257    1.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4088   -1.1596    2.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9387   -1.8910   -1.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  4 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 16  2  1  0
 15 10  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  8 26  1  0
  9 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 14 31  1  0
 20 32  1  0
 21 33  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   2.310   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  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.667  -1.540   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       4.771  -2.104   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       3.231   0.564   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       2.667   7.700   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       4.771   8.264   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       3.231   5.596   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   20  P   UNK     0       4.001  -0.770   0.000  0.00  0.00           P+0
HETATM   21  P   UNK     0       4.001   6.930   0.000  0.00  0.00           P+0
CONECT    1    7                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    8                                                       
CONECT    5    3    9                                                       
CONECT    6    7   10                                                       
CONECT    7    1    6   11                                                  
CONECT    8    4    9   10                                                  
CONECT    9    5    8   11                                                  
CONECT   10    6    8   18                                                  
CONECT   11    7    9   19                                                  
CONECT   12   20                                                            
CONECT   13   20                                                            
CONECT   14   20                                                            
CONECT   15   21                                                            
CONECT   16   21                                                            
CONECT   17   21                                                            
CONECT   18   10   20                                                       
CONECT   19   11   21                                                       
CONECT   20   12   13   14   18                                             
CONECT   21   15   16   17   19                                             
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

COMPND    HMDB0032721
HETATM    1  C1  UNL     1      -2.380   1.480  -1.592  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.199   0.853  -0.880  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.059   1.255  -1.225  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.238   0.739  -0.629  1.00  0.00           C  
HETATM    5  O1  UNL     1       2.384   1.215  -1.056  1.00  0.00           O  
HETATM    6  P1  UNL     1       3.982   1.232  -0.984  1.00  0.00           P  
HETATM    7  O2  UNL     1       4.523   1.727   0.377  1.00  0.00           O  
HETATM    8  O3  UNL     1       4.704   2.309  -2.148  1.00  0.00           O  
HETATM    9  O4  UNL     1       4.725  -0.277  -1.360  1.00  0.00           O  
HETATM   10  C5  UNL     1       1.038  -0.222   0.351  1.00  0.00           C  
HETATM   11  C6  UNL     1       2.128  -0.797   1.003  1.00  0.00           C  
HETATM   12  C7  UNL     1       1.988  -1.762   1.990  1.00  0.00           C  
HETATM   13  C8  UNL     1       0.723  -2.173   2.344  1.00  0.00           C  
HETATM   14  C9  UNL     1      -0.358  -1.612   1.707  1.00  0.00           C  
HETATM   15  C10 UNL     1      -0.197  -0.651   0.725  1.00  0.00           C  
HETATM   16  C11 UNL     1      -1.346  -0.104   0.098  1.00  0.00           C  
HETATM   17  O5  UNL     1      -2.515  -0.571   0.516  1.00  0.00           O  
HETATM   18  P2  UNL     1      -4.098  -0.440   0.301  1.00  0.00           P  
HETATM   19  O6  UNL     1      -4.699   0.972   0.248  1.00  0.00           O  
HETATM   20  O7  UNL     1      -4.989  -1.159   1.620  1.00  0.00           O  
HETATM   21  O8  UNL     1      -4.635  -1.291  -1.073  1.00  0.00           O  
HETATM   22  H1  UNL     1      -2.750   2.296  -0.977  1.00  0.00           H  
HETATM   23  H2  UNL     1      -3.071   0.692  -1.880  1.00  0.00           H  
HETATM   24  H3  UNL     1      -1.936   1.982  -2.513  1.00  0.00           H  
HETATM   25  H4  UNL     1       0.175   2.020  -2.006  1.00  0.00           H  
HETATM   26  H5  UNL     1       4.838   3.194  -1.725  1.00  0.00           H  
HETATM   27  H6  UNL     1       4.785  -0.358  -2.337  1.00  0.00           H  
HETATM   28  H7  UNL     1       3.092  -0.479   0.729  1.00  0.00           H  
HETATM   29  H8  UNL     1       2.874  -2.165   2.454  1.00  0.00           H  
HETATM   30  H9  UNL     1       0.610  -2.931   3.119  1.00  0.00           H  
HETATM   31  H10 UNL     1      -1.343  -1.926   1.975  1.00  0.00           H  
HETATM   32  H11 UNL     1      -4.409  -1.160   2.423  1.00  0.00           H  
HETATM   33  H12 UNL     1      -3.939  -1.891  -1.422  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3    3   16
CONECT    3    4   25
CONECT    4    5   10   10
CONECT    5    6
CONECT    6    7    7    8    9
CONECT    8   26
CONECT    9   27
CONECT   10   11   15
CONECT   11   12   12   28
CONECT   12   13   29
CONECT   13   14   14   30
CONECT   14   15   31
CONECT   15   16   16
CONECT   16   17
CONECT   17   18
CONECT   18   19   19   20   21
CONECT   20   32
CONECT   21   33
END

HMDB0032721
     RDKit          3D
2-Methyl-1,4-naphthalenediol bis(dihydrogen phosphate)
 33 34  0  0  0  0  0  0  0  0999 V2000
   -2.3798    1.4796   -1.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1993    0.8525   -0.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0587    1.2552   -1.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378    0.7395   -0.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3836    1.2151   -1.0556 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9815    1.2319   -0.9843 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.5225    1.7272    0.3769 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7038    2.3090   -2.1480 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7246   -0.2767   -1.3597 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0377   -0.2217    0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1279   -0.7966    1.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9878   -1.7622    1.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7231   -2.1732    2.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3579   -1.6123    1.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1969   -0.6507    0.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3463   -0.1040    0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5149   -0.5711    0.5159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0985   -0.4404    0.3011 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.6991    0.9723    0.2482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9891   -1.1590    1.6203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6346   -1.2905   -1.0728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7496    2.2959   -0.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0709    0.6924   -1.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9357    1.9817   -2.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1750    2.0205   -2.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8376    3.1938   -1.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7847   -0.3577   -2.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0924   -0.4786    0.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8738   -2.1646    2.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6104   -2.9307    3.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3429   -1.9257    1.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4088   -1.1596    2.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9387   -1.8910   -1.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  4 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 16  2  1  0
 15 10  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  8 26  1  0
  9 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 14 31  1  0
 20 32  1  0
 21 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Methyl-1,4-naphthalenediol bis(dihydrogen phosphoric acid)	Generator
1,4-Naphthalenediol, 2-methyl-, bis(dihydrogen phosphate)	HMDB
131-13-5 (Tetra-hydrochloride salt)	HMDB
Menadiol diphosphate	HMDB
2-Methyl-1,4-naphthoquinol	MeSH, HMDB
Synkavite	MeSH, HMDB
Menadiol diphosphate ion	MeSH, HMDB
Menadiol diphosphate, monosodium salt	MeSH, HMDB
Menadiol, (-1)-ion	MeSH, HMDB
2-Methyl-1,4-naphthohydroquinone	MeSH, HMDB
Dihydrovitamin K3	MeSH, HMDB
Menadiol diphosphate, tetrasodium salt	MeSH, HMDB
Menadiol, monopotassium salt	MeSH, HMDB
Naphtadon	MeSH, HMDB
Synkavit	MeSH, HMDB
Menadiol	MeSH, HMDB
Reduced menadione	MeSH, HMDB
{[3-methyl-4-(phosphonooxy)naphthalen-1-yl]oxy}phosphonate	Generator

Chemical Formula

C₁₁H₁₂O₈P₂

Average Molecular Weight

334.1557

Monoisotopic Molecular Weight

334.000740384

IUPAC Name

{[2-methyl-4-(phosphonooxy)naphthalen-1-yl]oxy}phosphonic acid

Traditional Name

[2-methyl-4-(phosphonooxy)naphthalen-1-yl]oxyphosphonic acid

CAS Registry Number

84-98-0

SMILES

CC1=C(OP(O)(O)=O)C2=CC=CC=C2C(OP(O)(O)=O)=C1

InChI Identifier

InChI=1S/C11H12O8P2/c1-7-6-10(18-20(12,13)14)8-4-2-3-5-9(8)11(7)19-21(15,16)17/h2-6H,1H3,(H2,12,13,14)(H2,15,16,17)

InChI Key

JTNHOVZOOVVGHI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Not Available

Direct Parent

Naphthalenes

Alternative Parents

Substituents

Aryl phosphate
Aryl phosphomonoester
Naphthalene
Phosphoric acid ester
Organic phosphoric acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0032721)
Cytoplasm (HMDB: HMDB0032721)

Source

Exogenous

Exogenous (HMDB: HMDB0032721)

Food

Food (HMDB: HMDB0032721)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0032721)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	282.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	Not Available	Not Available
LogP	-0.287 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.85 g/L	ALOGPS
logP	0.84	ALOGPS
logP	1.56	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	1.47	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.52 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	73.26 m³·mol⁻¹	ChemAxon
Polarizability	27.43 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	172.795	31661259
DarkChem	[M-H]-	169.059	31661259
DeepCCS	[M+H]+	156.914	30932474
DeepCCS	[M-H]-	154.556	30932474
DeepCCS	[M-2H]-	187.92	30932474
DeepCCS	[M+Na]+	163.585	30932474
AllCCS	[M+H]+	171.8	32859911
AllCCS	[M+H-H2O]+	168.5	32859911
AllCCS	[M+NH4]+	174.8	32859911
AllCCS	[M+Na]+	175.7	32859911
AllCCS	[M-H]-	163.9	32859911
AllCCS	[M+Na-2H]-	163.6	32859911
AllCCS	[M+HCOO]-	163.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	4.5 minutes	32390414
Predicted by Siyang on May 30, 2022	10.3693 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.42 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	432.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	279.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	99.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	181.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	53.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	332.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	357.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	704.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	585.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	251.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	665.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	150.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	279.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	751.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	311.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	469.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Methyl-1,4-naphthalenediol bis(dihydrogen phosphate)	CC1=C(OP(O)(O)=O)C2=CC=CC=C2C(OP(O)(O)=O)=C1	3613.3	Standard polar	33892256
2-Methyl-1,4-naphthalenediol bis(dihydrogen phosphate)	CC1=C(OP(O)(O)=O)C2=CC=CC=C2C(OP(O)(O)=O)=C1	2480.5	Standard non polar	33892256
2-Methyl-1,4-naphthalenediol bis(dihydrogen phosphate)	CC1=C(OP(O)(O)=O)C2=CC=CC=C2C(OP(O)(O)=O)=C1	2891.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Methyl-1,4-naphthalenediol bis(dihydrogen phosphate),1TMS,isomer #1	CC1=CC(OP(=O)(O)O)=C2C=CC=CC2=C1OP(=O)(O)O[Si](C)(C)C	2755.2	Semi standard non polar	33892256
2-Methyl-1,4-naphthalenediol bis(dihydrogen phosphate),1TMS,isomer #1	CC1=CC(OP(=O)(O)O)=C2C=CC=CC2=C1OP(=O)(O)O[Si](C)(C)C	2700.7	Standard non polar	33892256
2-Methyl-1,4-naphthalenediol bis(dihydrogen phosphate),1TMS,isomer #2	CC1=CC(OP(=O)(O)O[Si](C)(C)C)=C2C=CC=CC2=C1OP(=O)(O)O	2727.8	Semi standard non polar	33892256
2-Methyl-1,4-naphthalenediol bis(dihydrogen phosphate),1TMS,isomer #2	CC1=CC(OP(=O)(O)O[Si](C)(C)C)=C2C=CC=CC2=C1OP(=O)(O)O	2739.2	Standard non polar	33892256
2-Methyl-1,4-naphthalenediol bis(dihydrogen phosphate),2TMS,isomer #1	CC1=CC(OP(=O)(O)O[Si](C)(C)C)=C2C=CC=CC2=C1OP(=O)(O)O[Si](C)(C)C	2707.3	Semi standard non polar	33892256
2-Methyl-1,4-naphthalenediol bis(dihydrogen phosphate),2TMS,isomer #1	CC1=CC(OP(=O)(O)O[Si](C)(C)C)=C2C=CC=CC2=C1OP(=O)(O)O[Si](C)(C)C	2716.9	Standard non polar	33892256
2-Methyl-1,4-naphthalenediol bis(dihydrogen phosphate),2TMS,isomer #2	CC1=CC(OP(=O)(O)O)=C2C=CC=CC2=C1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2733.0	Semi standard non polar	33892256
2-Methyl-1,4-naphthalenediol bis(dihydrogen phosphate),2TMS,isomer #2	CC1=CC(OP(=O)(O)O)=C2C=CC=CC2=C1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2749.4	Standard non polar	33892256
2-Methyl-1,4-naphthalenediol bis(dihydrogen phosphate),2TMS,isomer #3	CC1=CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C=CC=CC2=C1OP(=O)(O)O	2698.0	Semi standard non polar	33892256
2-Methyl-1,4-naphthalenediol bis(dihydrogen phosphate),2TMS,isomer #3	CC1=CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C=CC=CC2=C1OP(=O)(O)O	2779.7	Standard non polar	33892256
2-Methyl-1,4-naphthalenediol bis(dihydrogen phosphate),3TMS,isomer #1	CC1=CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C=CC=CC2=C1OP(=O)(O)O[Si](C)(C)C	2684.2	Semi standard non polar	33892256
2-Methyl-1,4-naphthalenediol bis(dihydrogen phosphate),3TMS,isomer #1	CC1=CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C=CC=CC2=C1OP(=O)(O)O[Si](C)(C)C	2771.1	Standard non polar	33892256
2-Methyl-1,4-naphthalenediol bis(dihydrogen phosphate),3TMS,isomer #2	CC1=CC(OP(=O)(O)O[Si](C)(C)C)=C2C=CC=CC2=C1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2702.0	Semi standard non polar	33892256
2-Methyl-1,4-naphthalenediol bis(dihydrogen phosphate),3TMS,isomer #2	CC1=CC(OP(=O)(O)O[Si](C)(C)C)=C2C=CC=CC2=C1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2766.4	Standard non polar	33892256
2-Methyl-1,4-naphthalenediol bis(dihydrogen phosphate),4TMS,isomer #1	CC1=CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C=CC=CC2=C1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2711.6	Semi standard non polar	33892256
2-Methyl-1,4-naphthalenediol bis(dihydrogen phosphate),4TMS,isomer #1	CC1=CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C=CC=CC2=C1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2824.1	Standard non polar	33892256
2-Methyl-1,4-naphthalenediol bis(dihydrogen phosphate),1TBDMS,isomer #1	CC1=CC(OP(=O)(O)O)=C2C=CC=CC2=C1OP(=O)(O)O[Si](C)(C)C(C)(C)C	3008.8	Semi standard non polar	33892256
2-Methyl-1,4-naphthalenediol bis(dihydrogen phosphate),1TBDMS,isomer #1	CC1=CC(OP(=O)(O)O)=C2C=CC=CC2=C1OP(=O)(O)O[Si](C)(C)C(C)(C)C	2865.3	Standard non polar	33892256
2-Methyl-1,4-naphthalenediol bis(dihydrogen phosphate),1TBDMS,isomer #2	CC1=CC(OP(=O)(O)O[Si](C)(C)C(C)(C)C)=C2C=CC=CC2=C1OP(=O)(O)O	2983.0	Semi standard non polar	33892256
2-Methyl-1,4-naphthalenediol bis(dihydrogen phosphate),1TBDMS,isomer #2	CC1=CC(OP(=O)(O)O[Si](C)(C)C(C)(C)C)=C2C=CC=CC2=C1OP(=O)(O)O	2896.9	Standard non polar	33892256
2-Methyl-1,4-naphthalenediol bis(dihydrogen phosphate),2TBDMS,isomer #1	CC1=CC(OP(=O)(O)O[Si](C)(C)C(C)(C)C)=C2C=CC=CC2=C1OP(=O)(O)O[Si](C)(C)C(C)(C)C	3157.3	Semi standard non polar	33892256
2-Methyl-1,4-naphthalenediol bis(dihydrogen phosphate),2TBDMS,isomer #1	CC1=CC(OP(=O)(O)O[Si](C)(C)C(C)(C)C)=C2C=CC=CC2=C1OP(=O)(O)O[Si](C)(C)C(C)(C)C	3054.4	Standard non polar	33892256
2-Methyl-1,4-naphthalenediol bis(dihydrogen phosphate),2TBDMS,isomer #2	CC1=CC(OP(=O)(O)O)=C2C=CC=CC2=C1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3210.7	Semi standard non polar	33892256
2-Methyl-1,4-naphthalenediol bis(dihydrogen phosphate),2TBDMS,isomer #2	CC1=CC(OP(=O)(O)O)=C2C=CC=CC2=C1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3065.2	Standard non polar	33892256
2-Methyl-1,4-naphthalenediol bis(dihydrogen phosphate),2TBDMS,isomer #3	CC1=CC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C2C=CC=CC2=C1OP(=O)(O)O	3155.7	Semi standard non polar	33892256
2-Methyl-1,4-naphthalenediol bis(dihydrogen phosphate),2TBDMS,isomer #3	CC1=CC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C2C=CC=CC2=C1OP(=O)(O)O	3088.6	Standard non polar	33892256
2-Methyl-1,4-naphthalenediol bis(dihydrogen phosphate),3TBDMS,isomer #1	CC1=CC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C2C=CC=CC2=C1OP(=O)(O)O[Si](C)(C)C(C)(C)C	3262.3	Semi standard non polar	33892256
2-Methyl-1,4-naphthalenediol bis(dihydrogen phosphate),3TBDMS,isomer #1	CC1=CC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C2C=CC=CC2=C1OP(=O)(O)O[Si](C)(C)C(C)(C)C	3227.3	Standard non polar	33892256
2-Methyl-1,4-naphthalenediol bis(dihydrogen phosphate),3TBDMS,isomer #2	CC1=CC(OP(=O)(O)O[Si](C)(C)C(C)(C)C)=C2C=CC=CC2=C1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3289.0	Semi standard non polar	33892256
2-Methyl-1,4-naphthalenediol bis(dihydrogen phosphate),3TBDMS,isomer #2	CC1=CC(OP(=O)(O)O[Si](C)(C)C(C)(C)C)=C2C=CC=CC2=C1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3220.1	Standard non polar	33892256
2-Methyl-1,4-naphthalenediol bis(dihydrogen phosphate),4TBDMS,isomer #1	CC1=CC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C2C=CC=CC2=C1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3402.0	Semi standard non polar	33892256
2-Methyl-1,4-naphthalenediol bis(dihydrogen phosphate),4TBDMS,isomer #1	CC1=CC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C2C=CC=CC2=C1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3350.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methyl-1,4-naphthalenediol bis(dihydrogen phosphate) GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uea-4094000000-4107530b0b6887cca2df	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methyl-1,4-naphthalenediol bis(dihydrogen phosphate) GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methyl-1,4-naphthalenediol bis(dihydrogen phosphate) GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-1,4-naphthalenediol bis(dihydrogen phosphate) 10V, Positive-QTOF	splash10-000i-3049000000-2e05a185bdc4d7833333	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-1,4-naphthalenediol bis(dihydrogen phosphate) 20V, Positive-QTOF	splash10-000i-1093000000-1809708f2dcdcd79c88c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-1,4-naphthalenediol bis(dihydrogen phosphate) 40V, Positive-QTOF	splash10-0a4i-2950000000-5f0868b32e90d385980b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-1,4-naphthalenediol bis(dihydrogen phosphate) 10V, Negative-QTOF	splash10-0059-9004000000-15c9b20f0d45dcf6f1f4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-1,4-naphthalenediol bis(dihydrogen phosphate) 20V, Negative-QTOF	splash10-004i-9011000000-8390536696a900262840	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-1,4-naphthalenediol bis(dihydrogen phosphate) 40V, Negative-QTOF	splash10-004i-9000000000-d960785aae5cd8902ec2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-1,4-naphthalenediol bis(dihydrogen phosphate) 10V, Negative-QTOF	splash10-004i-9002000000-c1800ed0c2c494d0ddb0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-1,4-naphthalenediol bis(dihydrogen phosphate) 20V, Negative-QTOF	splash10-004i-9000000000-a5e502a2627af2048a1f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-1,4-naphthalenediol bis(dihydrogen phosphate) 40V, Negative-QTOF	splash10-004i-9000000000-a5e502a2627af2048a1f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-1,4-naphthalenediol bis(dihydrogen phosphate) 10V, Positive-QTOF	splash10-000i-0019000000-fe8308482677b0962200	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-1,4-naphthalenediol bis(dihydrogen phosphate) 20V, Positive-QTOF	splash10-052r-0970000000-3e71aff62f4491cf495e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-1,4-naphthalenediol bis(dihydrogen phosphate) 40V, Positive-QTOF	splash10-0a4i-0910000000-c5e243603554befdabd9	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DBSALT000878

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB010682

KNApSAcK ID

Not Available

Chemspider ID

8238

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

8556

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1371721

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 2-Methyl-1,4-naphthalenediol bis(dihydrogen phosphate) (HMDB0032721)

MOL for HMDB0032721 (2-Methyl-1,4-naphthalenediol bis(dihydrogen phosphate))

3D MOL for HMDB0032721 (2-Methyl-1,4-naphthalenediol bis(dihydrogen phosphate))

3D SDF for HMDB0032721 (2-Methyl-1,4-naphthalenediol bis(dihydrogen phosphate))

3D-SDF for HMDB0032721 (2-Methyl-1,4-naphthalenediol bis(dihydrogen phosphate))

PDB for HMDB0032721 (2-Methyl-1,4-naphthalenediol bis(dihydrogen phosphate))

3D PDB for HMDB0032721 (2-Methyl-1,4-naphthalenediol bis(dihydrogen phosphate))

SMILES for HMDB0032721 (2-Methyl-1,4-naphthalenediol bis(dihydrogen phosphate))

INCHI for HMDB0032721 (2-Methyl-1,4-naphthalenediol bis(dihydrogen phosphate))

Structure for HMDB0032721 (2-Methyl-1,4-naphthalenediol bis(dihydrogen phosphate))

3D Structure for HMDB0032721 (2-Methyl-1,4-naphthalenediol bis(dihydrogen phosphate))

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra