MiMeDB: Showing metabocard for 3-hydroxy-2-methyl-3-phytyl-2,3-dihydro-1,4-naphthoquinone (MMDBc0055369)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 19:50:18 UTC

Update Date

2022-08-12 20:09:21 UTC

Metabolite ID

MMDBc0055369

Metabolite Identification

Common Name

3-hydroxy-2-methyl-3-phytyl-2,3-dihydro-1,4-naphthoquinone

Description

3-Hydroxy-vitamin K, also known as 3-HDVK1 or 3-HMPDNQ, belongs to the class of organic compounds known as vitamin k compounds. These are quinone lipids containing a methylated naphthoquinone ring structure, and vary in the aliphatic side chain attached at the 3-position. Thus, 3-hydroxy-vitamin K is considered to be a quinone. Based on a literature review a significant number of articles have been published on 3-Hydroxy-vitamin K.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172221502D          

 38 39  0  0  1  0            999 V2000
   -9.0914    7.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3769    8.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5190    8.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6611    8.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1967    8.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5883    5.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0597    8.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5294    9.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9480    7.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0901    7.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2322    7.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6624    7.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2335    7.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8045    7.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3756    7.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9467    7.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5177    7.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7776    7.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7170    8.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9112    7.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6257    7.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3769    7.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5190    7.6670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6611    7.6670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1967    7.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9651    7.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4348    8.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    6.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6223    8.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3402    7.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2132    6.1338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920    8.6618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8099    6.6226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9112    6.4295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2335    8.0795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3756    8.0795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4008    5.9906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0  0  0  0
 12  9  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17 11  1  0  0  0  0
 18  7  1  0  0  0  0
 19  8  1  0  0  0  0
 21 20  1  0  0  0  0
 22  1  1  0  0  0  0
 22  2  1  0  0  0  0
 22 12  1  0  0  0  0
 23  3  1  1  0  0  0
 23 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24  4  1  1  0  0  0
 24 15  1  0  0  0  0
 24 16  1  0  0  0  0
 25  5  1  0  0  0  0
 25 17  1  0  0  0  0
 25 20  2  0  0  0  0
 26  6  1  0  0  0  0
 27 18  2  0  0  0  0
 28 19  2  0  0  0  0
 28 27  1  0  0  0  0
 29 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 21  1  0  0  0  0
 31 26  1  0  0  0  0
 31 30  1  0  0  0  0
 32 29  2  0  0  0  0
 33 30  2  0  0  0  0
 34 31  1  0  0  0  0
 35 20  1  0  0  0  0
 23 36  1  6  0  0  0
 24 37  1  6  0  0  0
 38 26  1  0  0  0  0
M  END


  Mrv1652306172221502D          

 38 39  0  0  1  0            999 V2000
   -9.0914    7.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3769    8.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5190    8.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6611    8.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1967    8.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5883    5.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0597    8.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5294    9.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9480    7.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0901    7.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2322    7.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6624    7.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2335    7.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8045    7.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3756    7.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9467    7.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5177    7.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7776    7.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7170    8.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9112    7.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6257    7.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3769    7.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5190    7.6670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6611    7.6670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1967    7.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9651    7.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4348    8.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    6.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6223    8.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3402    7.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2132    6.1338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920    8.6618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8099    6.6226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9112    6.4295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2335    8.0795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3756    8.0795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4008    5.9906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0  0  0  0
 12  9  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17 11  1  0  0  0  0
 18  7  1  0  0  0  0
 19  8  1  0  0  0  0
 21 20  1  0  0  0  0
 22  1  1  0  0  0  0
 22  2  1  0  0  0  0
 22 12  1  0  0  0  0
 23  3  1  1  0  0  0
 23 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24  4  1  1  0  0  0
 24 15  1  0  0  0  0
 24 16  1  0  0  0  0
 25  5  1  0  0  0  0
 25 17  1  0  0  0  0
 25 20  2  0  0  0  0
 26  6  1  0  0  0  0
 27 18  2  0  0  0  0
 28 19  2  0  0  0  0
 28 27  1  0  0  0  0
 29 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 21  1  0  0  0  0
 31 26  1  0  0  0  0
 31 30  1  0  0  0  0
 32 29  2  0  0  0  0
 33 30  2  0  0  0  0
 34 31  1  0  0  0  0
 35 20  1  0  0  0  0
 23 36  1  6  0  0  0
 24 37  1  6  0  0  0
 38 26  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0055369

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(CC1(O)C(=O)C2=CC=CC=C2C(=O)C1([H])C)=C(\C)CCC[C@]([H])(C)CCC[C@]([H])(C)CCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C31H48O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-31(34)26(6)29(32)27-18-7-8-19-28(27)30(31)33/h7-8,18-20,22-24,26,34H,9-17,21H2,1-6H3/b25-20+/t23-,24-,26?,31?/m1/s1

> <INCHI_KEY>
OOJSROHRRKVBFW-MNBFGQJISA-N

> <FORMULA>
C31H48O3

> <MOLECULAR_WEIGHT>
468.722

> <EXACT_MASS>
468.360345406

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
58.352895745729455

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-3-methyl-2-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]-1,2,3,4-tetrahydronaphthalene-1,4-dione

> <JCHEM_LOGP>
8.886323627333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.406725310185454

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.001106652159734

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9014682790440753

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
143.72160000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-vitamin K

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0     -16.971  13.542   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -15.637  15.852   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.302  15.852   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.967  15.852   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.367  15.852   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.831  10.915   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.445  15.791   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.455  16.971   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -12.970  14.312   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.635  14.312   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.300  14.312   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -14.303  13.542   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -11.636  13.542   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.968  13.542   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.301  13.542   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.634  13.542   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.966  13.542   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.918  14.344   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.938  16.703   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.701  13.542   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.035  14.312   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -15.637  14.312   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -10.302  14.312   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.967  14.312   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.367  14.312   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.358  12.362   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.402  14.077   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.412  15.256   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.875  12.630   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.895  14.989   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.368  13.542   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       7.865  11.450   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       3.905  16.169   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       3.378  12.362   0.000  0.00  0.00           O+0
HETATM   35  H   UNK     0       1.701  12.002   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0     -11.636  15.082   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0      -6.301  15.082   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       6.348  11.182   0.000  0.00  0.00           H+0
CONECT    1   22                                                            
CONECT    2   22                                                            
CONECT    3   23                                                            
CONECT    4   24                                                            
CONECT    5   25                                                            
CONECT    6   26                                                            
CONECT    7    8   18                                                       
CONECT    8    7   19                                                       
CONECT    9   12   13                                                       
CONECT   10   14   15                                                       
CONECT   11   16   17                                                       
CONECT   12    9   22                                                       
CONECT   13    9   23                                                       
CONECT   14   10   23                                                       
CONECT   15   10   24                                                       
CONECT   16   11   24                                                       
CONECT   17   11   25                                                       
CONECT   18    7   27                                                       
CONECT   19    8   28                                                       
CONECT   20   21   25   35                                                  
CONECT   21   20   31                                                       
CONECT   22    1    2   12                                                  
CONECT   23    3   13   14   36                                             
CONECT   24    4   15   16   37                                             
CONECT   25    5   17   20                                                  
CONECT   26    6   29   31   38                                             
CONECT   27   18   28   29                                                  
CONECT   28   19   27   30                                                  
CONECT   29   26   27   32                                                  
CONECT   30   28   31   33                                                  
CONECT   31   21   26   30   34                                             
CONECT   32   29                                                            
CONECT   33   30                                                            
CONECT   34   31                                                            
CONECT   35   20                                                            
CONECT   36   23                                                            
CONECT   37   24                                                            
CONECT   38   26                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   78    0
END

Synonyms

Value	Source
3-Hydroxy-2-methyl-3-phytyl-2,3-dihydronaphthoquinone	ChEBI
3-Hydroxy-2-methyl-3-phytyl-2,3-dihydro-1,4-naphthoquinone	Kegg
2,3-Dihydro-2(or 3)-hydroxy-2-methyl-3-phytyl-1,4-naphthoquinone	MeSH
3-HDVK1	MeSH
3-HMPDNQ	MeSH
3-Hydroxy-2,3-dihydrovitamin K1	MeSH

Molecular Formula

C₃₁H₄₈O₃

Average Mass

468.722

Monoisotopic Mass

468.360345406

IUPAC Name

2-hydroxy-3-methyl-2-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]-1,2,3,4-tetrahydronaphthalene-1,4-dione

Traditional Name

3-hydroxy-vitamin K

CAS Registry Number

Not Available

SMILES

[H]\C(CC1(O)C(=O)C2=CC=CC=C2C(=O)C1([H])C)=C(\C)CCC[C@]([H])(C)CCC[C@]([H])(C)CCCC(C)C

InChI Identifier

InChI=1S/C31H48O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-31(34)26(6)29(32)27-18-7-8-19-28(27)30(31)33/h7-8,18-20,22-24,26,34H,9-17,21H2,1-6H3/b25-20+/t23-,24-,26?,31?/m1/s1

InChI Key

OOJSROHRRKVBFW-MNBFGQJISA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as vitamin k compounds. These are quinone lipids containing a methylated naphthoquinone ring structure, and vary in the aliphatic side chain attached at the 3-position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Quinone and hydroquinone lipids

Direct Parent

Vitamin K compounds

Alternative Parents

Substituents

Diterpenoid
Naphthoquinone
Naphthalene
Tetralin
Quinone
Aryl alkyl ketone
Aryl ketone
Acyloin
Benzenoid
Tertiary alcohol
Ketone
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

phylloquinones (CHEBI:18298 )
vitamin K (C02785 )
Vitamin K (LMPR02030029 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	8.89	ChemAxon
pKa (Strongest Acidic)	12	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	143.72 m³·mol⁻¹	ChemAxon
Polarizability	58.35 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-09	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	8	Human feces; Human
Bacteria	nah	1

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4444171

KEGG Compound ID

C02785

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5280540

PDB ID

Not Available

ChEBI ID

18298

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for 3-hydroxy-2-methyl-3-phytyl-2,3-dihydro-1,4-naphthoquinone (MMDBc0055369)

MOL for #<Metabolite:0x00007fdb096c2ed8>

3D MOL for #<Metabolite:0x00007fdb096c2ed8>

3D SDF for #<Metabolite:0x00007fdb096c2ed8>

3D-SDF for #<Metabolite:0x00007fdb096c2ed8>

PDB for #<Metabolite:0x00007fdb096c2ed8>

3D PDB for #<Metabolite:0x00007fdb096c2ed8>

SMILES for #<Metabolite:0x00007fdb096c2ed8>

INCHI for #<Metabolite:0x00007fdb096c2ed8>

Structure for #<Metabolite:0x00007fdb096c2ed8>

3D Structure for #<Metabolite:0x00007fdb096c2ed8>