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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:44:39 UTC

Update Date

2021-09-26 23:08:25 UTC

HMDB ID

HMDB0254433

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Menahydroquinone-4

Description

Menahydroquinone-4 belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review a significant number of articles have been published on Menahydroquinone-4. This compound has been identified in human blood as reported by (PMID: 31557052 ). Menahydroquinone-4 is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Menahydroquinone-4 is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309112115442D          

 33 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
    2.8579    0.0000    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
    3.5724   -1.2375    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
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 29 31  1  0  0  0  0
 10 32  1  0  0  0  0
  3 33  1  0  0  0  0
M  END

HMDB0254433
     RDKit          3D
Menahydroquinone-4
 75 76  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309112115442D          

 33 34  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0254433

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=C(O)C2=CC=CC=C2C(O)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C31H42O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,12,14,16,18-20,32-33H,9-11,13,15,17,21H2,1-6H3

> <INCHI_KEY>
NIOZAZRLJCBEGX-UHFFFAOYSA-N

> <FORMULA>
C31H42O2

> <MOLECULAR_WEIGHT>
446.675

> <EXACT_MASS>
446.318480592

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
55.80627011357856

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-3-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl)naphthalene-1,4-diol

> <ALOGPS_LOGP>
8.27

> <JCHEM_LOGP>
9.576723143000002

> <ALOGPS_LOGS>
-6.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.295748335293982

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.384535433726278

> <JCHEM_PKA_STRONGEST_BASIC>
-5.995354564508905

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
147.16180000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.44e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-3-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl)naphthalene-1,4-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254433
     RDKit          3D
Menahydroquinone-4
 75 76  0  0  0  0  0  0  0  0999 V2000
   -8.7903   -0.4145   -1.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0916    0.8708   -1.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5901    1.6754   -2.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9451    1.2411   -0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2892    2.4591    0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1104    2.1817    1.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0890    1.3804    0.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4940    1.9457   -0.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7314    0.1730    0.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7218   -0.6798    0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6052   -0.8783    1.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5982   -1.7168    0.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0583   -3.0901    0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560   -1.3930    0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2271   -0.1031    0.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2419   -0.2551    1.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133   -1.0925    1.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3453   -2.5590    1.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6014   -0.5141    1.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8428   -1.2584    1.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7464   -0.6071    0.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4836   -0.7310   -0.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3294   -1.5312   -1.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3423   -0.0948   -1.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1545   -0.1656   -3.1479 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4338    0.6434   -1.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802    1.2715   -2.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3800    2.0188   -1.7667 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    2.1262   -0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7642    1.4920    0.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6796    0.7558    0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8196    0.1186    0.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1205    0.2717    2.2646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0885   -0.9946   -0.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6872   -0.1533   -2.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1422   -1.0455   -2.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1524    1.4189   -3.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7333    2.7624   -2.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5336    1.4209   -2.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3536    0.5726    0.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0412    2.9921    0.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0214    3.1080   -0.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3869    1.6797    2.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5999    3.1405    1.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4432    2.3117   -0.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0904    2.8055   -1.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4449    1.2273   -1.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1889   -0.2126    1.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3075   -0.2217   -0.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1665   -1.6767    0.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1292   -1.4029    2.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2745    0.0968    1.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1863   -3.7670    0.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9020   -3.4396    0.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4145   -2.9816   -0.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3070   -2.1278   -0.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5356    0.6052    1.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024    0.3871   -0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6720   -0.6852    2.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5328    0.7993    2.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1304   -3.0833    2.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4792   -2.8018    0.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3732   -2.9959    1.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6663    0.5460    1.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3740   -1.4823    2.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5964   -2.2645    0.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3493   -1.0824   -1.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4103   -2.6019   -1.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2721   -1.6196   -2.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4472   -0.6349   -3.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0650    1.1675   -3.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0371    2.5070   -2.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4713    2.7025   -0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9720    1.5908    1.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6106   -0.1073    3.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 21  1  0
 31 26  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  8 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 13 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 15 57  1  0
 15 58  1  0
 16 59  1  0
 16 60  1  0
 18 61  1  0
 18 62  1  0
 18 63  1  0
 19 64  1  0
 20 65  1  0
 20 66  1  0
 23 67  1  0
 23 68  1  0
 23 69  1  0
 25 70  1  0
 27 71  1  0
 28 72  1  0
 29 73  1  0
 30 74  1  0
 33 75  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -8.002 -18.480   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -9.336 -19.250   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -9.336 -20.790   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -10.669 -18.480   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4   33                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4   10                                                  
CONECT   10    9   11   32                                                  
CONECT   11   10    2   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
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   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   10                                                            
CONECT   33    3                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   68    0
END

COMPND    HMDB0254433
HETATM    1  C1  UNL     1      -8.790  -0.414  -1.825  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.092   0.871  -1.462  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.590   1.675  -2.609  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.945   1.241  -0.202  1.00  0.00           C  
HETATM    5  C5  UNL     1      -7.289   2.459   0.278  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.110   2.182   1.182  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.089   1.380   0.452  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.494   1.946  -0.766  1.00  0.00           C  
HETATM    9  C9  UNL     1      -4.731   0.173   0.910  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.722  -0.680   0.236  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.605  -0.878   1.286  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.598  -1.717   0.652  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.058  -3.090   0.205  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.356  -1.393   0.441  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.227  -0.103   0.819  1.00  0.00           C  
HETATM   16  C16 UNL     1       1.242  -0.255   1.905  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.413  -1.093   1.645  1.00  0.00           C  
HETATM   18  C18 UNL     1       2.345  -2.559   1.430  1.00  0.00           C  
HETATM   19  C19 UNL     1       3.601  -0.514   1.676  1.00  0.00           C  
HETATM   20  C20 UNL     1       4.843  -1.258   1.426  1.00  0.00           C  
HETATM   21  C21 UNL     1       5.746  -0.607   0.432  1.00  0.00           C  
HETATM   22  C22 UNL     1       5.484  -0.731  -0.929  1.00  0.00           C  
HETATM   23  C23 UNL     1       4.329  -1.531  -1.362  1.00  0.00           C  
HETATM   24  C24 UNL     1       6.342  -0.095  -1.794  1.00  0.00           C  
HETATM   25  O1  UNL     1       6.154  -0.166  -3.148  1.00  0.00           O  
HETATM   26  C25 UNL     1       7.434   0.643  -1.297  1.00  0.00           C  
HETATM   27  C26 UNL     1       8.280   1.271  -2.184  1.00  0.00           C  
HETATM   28  C27 UNL     1       9.380   2.019  -1.767  1.00  0.00           C  
HETATM   29  C28 UNL     1       9.620   2.126  -0.409  1.00  0.00           C  
HETATM   30  C29 UNL     1       8.764   1.492   0.474  1.00  0.00           C  
HETATM   31  C30 UNL     1       7.680   0.756   0.044  1.00  0.00           C  
HETATM   32  C31 UNL     1       6.820   0.119   0.928  1.00  0.00           C  
HETATM   33  O2  UNL     1       7.121   0.272   2.265  1.00  0.00           O  
HETATM   34  H1  UNL     1      -9.089  -0.995  -0.953  1.00  0.00           H  
HETATM   35  H2  UNL     1      -9.687  -0.153  -2.416  1.00  0.00           H  
HETATM   36  H3  UNL     1      -8.142  -1.046  -2.469  1.00  0.00           H  
HETATM   37  H4  UNL     1      -8.152   1.419  -3.554  1.00  0.00           H  
HETATM   38  H5  UNL     1      -7.733   2.762  -2.429  1.00  0.00           H  
HETATM   39  H6  UNL     1      -6.534   1.421  -2.837  1.00  0.00           H  
HETATM   40  H7  UNL     1      -8.354   0.573   0.562  1.00  0.00           H  
HETATM   41  H8  UNL     1      -8.041   2.992   0.932  1.00  0.00           H  
HETATM   42  H9  UNL     1      -7.021   3.108  -0.571  1.00  0.00           H  
HETATM   43  H10 UNL     1      -6.387   1.680   2.108  1.00  0.00           H  
HETATM   44  H11 UNL     1      -5.600   3.140   1.455  1.00  0.00           H  
HETATM   45  H12 UNL     1      -3.443   2.312  -0.623  1.00  0.00           H  
HETATM   46  H13 UNL     1      -5.090   2.805  -1.128  1.00  0.00           H  
HETATM   47  H14 UNL     1      -4.445   1.227  -1.609  1.00  0.00           H  
HETATM   48  H15 UNL     1      -5.189  -0.213   1.811  1.00  0.00           H  
HETATM   49  H16 UNL     1      -3.308  -0.222  -0.672  1.00  0.00           H  
HETATM   50  H17 UNL     1      -4.166  -1.677   0.083  1.00  0.00           H  
HETATM   51  H18 UNL     1      -3.129  -1.403   2.136  1.00  0.00           H  
HETATM   52  H19 UNL     1      -2.275   0.097   1.645  1.00  0.00           H  
HETATM   53  H20 UNL     1      -1.186  -3.767   0.273  1.00  0.00           H  
HETATM   54  H21 UNL     1      -2.902  -3.440   0.853  1.00  0.00           H  
HETATM   55  H22 UNL     1      -2.414  -2.982  -0.839  1.00  0.00           H  
HETATM   56  H23 UNL     1       0.307  -2.128  -0.081  1.00  0.00           H  
HETATM   57  H24 UNL     1      -0.536   0.605   1.189  1.00  0.00           H  
HETATM   58  H25 UNL     1       0.702   0.387  -0.097  1.00  0.00           H  
HETATM   59  H26 UNL     1       0.672  -0.685   2.793  1.00  0.00           H  
HETATM   60  H27 UNL     1       1.533   0.799   2.198  1.00  0.00           H  
HETATM   61  H28 UNL     1       3.130  -3.083   2.062  1.00  0.00           H  
HETATM   62  H29 UNL     1       2.479  -2.802   0.372  1.00  0.00           H  
HETATM   63  H30 UNL     1       1.373  -2.996   1.793  1.00  0.00           H  
HETATM   64  H31 UNL     1       3.666   0.546   1.893  1.00  0.00           H  
HETATM   65  H32 UNL     1       5.374  -1.482   2.361  1.00  0.00           H  
HETATM   66  H33 UNL     1       4.596  -2.265   0.982  1.00  0.00           H  
HETATM   67  H34 UNL     1       3.349  -1.082  -1.061  1.00  0.00           H  
HETATM   68  H35 UNL     1       4.410  -2.602  -1.001  1.00  0.00           H  
HETATM   69  H36 UNL     1       4.272  -1.620  -2.459  1.00  0.00           H  
HETATM   70  H37 UNL     1       5.447  -0.635  -3.619  1.00  0.00           H  
HETATM   71  H38 UNL     1       8.065   1.167  -3.235  1.00  0.00           H  
HETATM   72  H39 UNL     1      10.037   2.507  -2.472  1.00  0.00           H  
HETATM   73  H40 UNL     1      10.471   2.702  -0.027  1.00  0.00           H  
HETATM   74  H41 UNL     1       8.972   1.591   1.522  1.00  0.00           H  
HETATM   75  H42 UNL     1       6.611  -0.107   3.009  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3    4    4
CONECT    3   37   38   39
CONECT    4    5   40
CONECT    5    6   41   42
CONECT    6    7   43   44
CONECT    7    8    9    9
CONECT    8   45   46   47
CONECT    9   10   48
CONECT   10   11   49   50
CONECT   11   12   51   52
CONECT   12   13   14   14
CONECT   13   53   54   55
CONECT   14   15   56
CONECT   15   16   57   58
CONECT   16   17   59   60
CONECT   17   18   19   19
CONECT   18   61   62   63
CONECT   19   20   64
CONECT   20   21   65   66
CONECT   21   22   22   32
CONECT   22   23   24
CONECT   23   67   68   69
CONECT   24   25   26   26
CONECT   25   70
CONECT   26   27   31
CONECT   27   28   28   71
CONECT   28   29   72
CONECT   29   30   30   73
CONECT   30   31   74
CONECT   31   32   32
CONECT   32   33
CONECT   33   75
END

HMDB0254433
     RDKit          3D
Menahydroquinone-4
 75 76  0  0  0  0  0  0  0  0999 V2000
   -8.7903   -0.4145   -1.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0916    0.8708   -1.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5901    1.6754   -2.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9451    1.2411   -0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2892    2.4591    0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1104    2.1817    1.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0890    1.3804    0.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4940    1.9457   -0.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7314    0.1730    0.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7218   -0.6798    0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6052   -0.8783    1.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5982   -1.7168    0.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0583   -3.0901    0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560   -1.3930    0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2271   -0.1031    0.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2419   -0.2551    1.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133   -1.0925    1.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3453   -2.5590    1.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6014   -0.5141    1.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8428   -1.2584    1.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7464   -0.6071    0.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4836   -0.7310   -0.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3294   -1.5312   -1.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3423   -0.0948   -1.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1545   -0.1656   -3.1479 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4338    0.6434   -1.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802    1.2715   -2.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3800    2.0188   -1.7667 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    2.1262   -0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7642    1.4920    0.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6796    0.7558    0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8196    0.1186    0.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1205    0.2717    2.2646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0885   -0.9946   -0.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6872   -0.1533   -2.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1422   -1.0455   -2.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1524    1.4189   -3.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7333    2.7624   -2.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5336    1.4209   -2.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3536    0.5726    0.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0412    2.9921    0.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0214    3.1080   -0.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3869    1.6797    2.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5999    3.1405    1.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4432    2.3117   -0.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0904    2.8055   -1.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4449    1.2273   -1.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1889   -0.2126    1.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3075   -0.2217   -0.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1665   -1.6767    0.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1292   -1.4029    2.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2745    0.0968    1.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1863   -3.7670    0.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9020   -3.4396    0.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4145   -2.9816   -0.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3070   -2.1278   -0.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5356    0.6052    1.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024    0.3871   -0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6720   -0.6852    2.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5328    0.7993    2.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1304   -3.0833    2.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4792   -2.8018    0.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3732   -2.9959    1.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6663    0.5460    1.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3740   -1.4823    2.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5964   -2.2645    0.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3493   -1.0824   -1.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4103   -2.6019   -1.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2721   -1.6196   -2.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4472   -0.6349   -3.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0650    1.1675   -3.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0371    2.5070   -2.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4713    2.7025   -0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9720    1.5908    1.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6106   -0.1073    3.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 21  1  0
 31 26  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  8 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 13 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 15 57  1  0
 15 58  1  0
 16 59  1  0
 16 60  1  0
 18 61  1  0
 18 62  1  0
 18 63  1  0
 19 64  1  0
 20 65  1  0
 20 66  1  0
 23 67  1  0
 23 68  1  0
 23 69  1  0
 25 70  1  0
 27 71  1  0
 28 72  1  0
 29 73  1  0
 30 74  1  0
 33 75  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₁H₄₂O₂

Average Molecular Weight

446.675

Monoisotopic Molecular Weight

446.318480592

IUPAC Name

2-methyl-3-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl)naphthalene-1,4-diol

Traditional Name

2-methyl-3-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl)naphthalene-1,4-diol

CAS Registry Number

Not Available

SMILES

CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=C(O)C2=CC=CC=C2C(O)=C1C

InChI Identifier

InChI=1S/C31H42O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,12,14,16,18-20,32-33H,9-11,13,15,17,21H2,1-6H3

InChI Key

NIOZAZRLJCBEGX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Prenylbenzoquinol
1-naphthol
Naphthalene
Hydroquinone
Phenol
Benzenoid
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	8.27	ALOGPS
logP	9.58	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	9.38	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	147.16 m³·mol⁻¹	ChemAxon
Polarizability	55.81 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	205.714	30932474
DeepCCS	[M-H]-	203.356	30932474
DeepCCS	[M-2H]-	237.349	30932474
DeepCCS	[M+Na]+	213.442	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	32.5981 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.12 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	4810.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	965.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	422.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	547.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	391.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1372.1 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	1416.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	102.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2816.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	1124.1 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	2250.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	990.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	828.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	383.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	733.8 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	9.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Menahydroquinone-4	CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=C(O)C2=CC=CC=C2C(O)=C1C	4789.4	Standard polar	33892256
Menahydroquinone-4	CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=C(O)C2=CC=CC=C2C(O)=C1C	3431.1	Standard non polar	33892256
Menahydroquinone-4	CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=C(O)C2=CC=CC=C2C(O)=C1C	3611.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Menahydroquinone-4 GC-MS (Non-derivatized) - 70eV, Positive	splash10-057m-4595300000-7cb429a12098a17efd26	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Menahydroquinone-4 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Menahydroquinone-4 GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Menahydroquinone-4 GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Menahydroquinone-4 GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Menahydroquinone-4 GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Menahydroquinone-4 GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Menahydroquinone-4 GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	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 - Menahydroquinone-4 10V, Positive-QTOF	splash10-0002-3336900000-886365a1e7e90f638980	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Menahydroquinone-4 20V, Positive-QTOF	splash10-00li-4907000000-7bfaeb68849ca74dd893	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Menahydroquinone-4 40V, Positive-QTOF	splash10-067u-7902000000-2eedbc68f7bf2e075a4c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Menahydroquinone-4 10V, Negative-QTOF	splash10-0002-0000900000-c5139b38865de736dc0d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Menahydroquinone-4 20V, Negative-QTOF	splash10-000b-0713900000-0f13f89f79fbd44fd7e1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Menahydroquinone-4 40V, Negative-QTOF	splash10-06tb-2809100000-5d520ae0a7e815013529	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162393

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Menahydroquinone-4 (HMDB0254433)

MOL for HMDB0254433 (Menahydroquinone-4)

3D MOL for HMDB0254433 (Menahydroquinone-4)

3D SDF for HMDB0254433 (Menahydroquinone-4)

3D-SDF for HMDB0254433 (Menahydroquinone-4)

PDB for HMDB0254433 (Menahydroquinone-4)

3D PDB for HMDB0254433 (Menahydroquinone-4)

SMILES for HMDB0254433 (Menahydroquinone-4)

INCHI for HMDB0254433 (Menahydroquinone-4)

Structure for HMDB0254433 (Menahydroquinone-4)

3D Structure for HMDB0254433 (Menahydroquinone-4)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra