Showing metabocard for Menaquinone (MMDBc0029791)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:41:48 UTC
Update Date2024-04-30 19:42:00 UTC
Metabolite IDMMDBc0029791
Metabolite Identification
Common NameMenaquinone
DescriptionMenaquinone is a naphthoquinone without the isoprenoid side chain and biological activity. It is sometimes called vitamin K3, although derivatives of naphthoquinone without the sidechain in the 3-position cannot exert all the functions of the K vitamins.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fed15c03dc0>

170
  Mrv1652305271900202D          

 13 14  0  0  0  0            999 V2000
    3.0786   -1.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786    1.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5303   -0.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5303    0.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2777   -0.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2777    0.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  7  8  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007fed15c03dc0>

HMDB0001892
     RDKit          3D
Menadione
 21 22  0  0  0  0  0  0  0  0999 V2000
   -3.3530    0.4183    0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9285   -0.0276    0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213   -1.2921   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2493   -1.7281   -0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0433   -2.9573   -0.1427 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8501   -0.7514   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1695   -1.1501   -0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1561   -0.1909   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8789    1.1562    0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5449    1.5112    0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5292    0.5870    0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8865    0.9713    0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250    2.2026    0.1505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0277   -0.3854   -0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4388    1.2832   -0.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6924    0.6674    1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4265   -2.0406   -0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863   -2.2090   -0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2115   -0.4895   -0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6882    1.8776    0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2911    2.5473    0.1465 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  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12  2  1  0
 11  6  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  7 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007fed15c03dc0>

170
  Mrv1652305271900202D          

 13 14  0  0  0  0            999 V2000
    3.0786   -1.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786    1.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5303   -0.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5303    0.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2777   -0.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2777    0.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  7  8  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029791

> <DATABASE_NAME>
MIME

> <SMILES>
CC1=CC(=O)C2=CC=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3

> <INCHI_KEY>
MJVAVZPDRWSRRC-UHFFFAOYSA-N

> <FORMULA>
C11H8O2

> <MOLECULAR_WEIGHT>
172.18

> <EXACT_MASS>
172.0524295

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
17.637158614910383

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-1,4-dihydronaphthalene-1,4-dione

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
1.88986844

> <ALOGPS_LOGS>
-2.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.936644003276722

> <JCHEM_PKA_STRONGEST_BASIC>
-7.157932075900291

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
50.5403

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
menadione

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007fed15c03dc0>

HMDB0001892
     RDKit          3D
Menadione
 21 22  0  0  0  0  0  0  0  0999 V2000
   -3.3530    0.4183    0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9285   -0.0276    0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213   -1.2921   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2493   -1.7281   -0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0433   -2.9573   -0.1427 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8501   -0.7514   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1695   -1.1501   -0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1561   -0.1909   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8789    1.1562    0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5449    1.5112    0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5292    0.5870    0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8865    0.9713    0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250    2.2026    0.1505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0277   -0.3854   -0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4388    1.2832   -0.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6924    0.6674    1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4265   -2.0406   -0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863   -2.2090   -0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2115   -0.4895   -0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6882    1.8776    0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2911    2.5473    0.1465 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  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12  2  1  0
 11  6  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  7 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
M  END
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PDB for #<Metabolite:0x00007fed15c03dc0>

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 170                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  O   UNK     0       5.747  -3.080   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       5.747   3.080   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       7.080  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.080   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.413  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.747  -1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.747   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.413   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.457  -1.593   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.457   1.593   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.080  -1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.852  -0.802   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.852   0.802   0.000  0.00  0.00           C+0
CONECT    1    6                                                            
CONECT    2    7                                                            
CONECT    3    4    6    9                                                  
CONECT    4    3    7   10                                                  
CONECT    5    6    8   11                                                  
CONECT    6    1    3    5                                                  
CONECT    7    2    4    8                                                  
CONECT    8    5    7                                                       
CONECT    9    3   12                                                       
CONECT   10    4   13                                                       
CONECT   11    5                                                            
CONECT   12    9   13                                                       
CONECT   13   10   12                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END
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3D PDB for #<Metabolite:0x00007fed15c03dc0>

COMPND    HMDB0001892
HETATM    1  C1  UNL     1      -3.353   0.418   0.074  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.929  -0.028   0.036  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.621  -1.292  -0.036  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.249  -1.728  -0.073  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.043  -2.957  -0.143  1.00  0.00           O  
HETATM    6  C5  UNL     1       0.850  -0.751  -0.030  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.170  -1.150  -0.064  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.156  -0.191  -0.021  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.879   1.156   0.055  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.545   1.511   0.087  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.529   0.587   0.046  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.887   0.971   0.081  1.00  0.00           C  
HETATM   13  O2  UNL     1      -1.125   2.203   0.150  1.00  0.00           O  
HETATM   14  H1  UNL     1      -4.028  -0.385  -0.327  1.00  0.00           H  
HETATM   15  H2  UNL     1      -3.439   1.283  -0.631  1.00  0.00           H  
HETATM   16  H3  UNL     1      -3.692   0.667   1.087  1.00  0.00           H  
HETATM   17  H4  UNL     1      -2.427  -2.041  -0.069  1.00  0.00           H  
HETATM   18  H5  UNL     1       2.386  -2.209  -0.124  1.00  0.00           H  
HETATM   19  H6  UNL     1       4.211  -0.490  -0.047  1.00  0.00           H  
HETATM   20  H7  UNL     1       3.688   1.878   0.087  1.00  0.00           H  
HETATM   21  H8  UNL     1       1.291   2.547   0.146  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    3   12
CONECT    3    4   17
CONECT    4    5    5    6
CONECT    6    7    7   11
CONECT    7    8   18
CONECT    8    9    9   19
CONECT    9   10   20
CONECT   10   11   11   21
CONECT   11   12
CONECT   12   13   13
END
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SMILES for #<Metabolite:0x00007fed15c03dc0>

CC1=CC(=O)C2=CC=CC=C2C1=O
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INCHI for #<Metabolite:0x00007fed15c03dc0>

InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3
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Synonyms
ValueSource
2-Methyl-1,4-naphthalenedioneChEBI
2-Methyl-1,4-naphthochinonChEBI
2-Methyl-1,4-naphthoquinoneChEBI
Vitamin K3ChEBI
KappaxinKegg
2-Methyl-1,4-naftochinonHMDB
2-Methyl-1,4-naphthalendioneHMDB
2-Methyl-1,4-naphthodioneHMDB
2-MethylnaphthoquinoneHMDB
3-Methyl-1,4-naphthoquinoneHMDB
AquakayHMDB
AquinoneHMDB
HemodalHMDB
Juva-KHMDB
K-ThrombylHMDB
K-VitanHMDB
KaergonaHMDB
KanoneHMDB
KappaxanHMDB
KarconHMDB
KareonHMDB
Kativ-gHMDB
KayklotHMDB
KaykotHMDB
KaynoneHMDB
KayquinoneHMDB
KipcaHMDB
Kipca-oil solubleHMDB
KlottoneHMDB
KoaxinHMDB
KolklotHMDB
MenadionHMDB
MenaphtheneHMDB
MenaphthonHMDB
MenaphthoneHMDB
MenaphtoneHMDB
MenaquinoneHMDB
Menaquinone OHMDB
MitenonHMDB
MitenoneHMDB
MNQHMDB
PanosineHMDB
ProkayvitHMDB
SynkayHMDB
ThyloquinoneHMDB
Vitamin K0HMDB
Vitamin K2HMDB
Vitamin K3: 1,4-dihydro-1,4-dioxo-2-methylnaphthaleneHMDB
Bisulfite, menadioneHMDB
VicasolHMDB
Bisulfite, menadione sodiumHMDB
Menadione sodium bisulfiteHMDB
VikasolHMDB
Vitamin K 3HMDB
Menadione sodium bisulfite, trihydrateHMDB
Vitamin K3 sodium bisulfiteHMDB
Menadione bisulfiteHMDB
Sodium bisulfite, menadioneHMDB
Molecular FormulaC11H8O2
Average Mass172.18
Monoisotopic Mass172.0524295
IUPAC Name2-methyl-1,4-dihydronaphthalene-1,4-dione
Traditional Namemenadione
CAS Registry Number58-27-5
SMILES
CC1=CC(=O)C2=CC=CC=C2C1=O
InChI Identifier
InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3
InChI KeyMJVAVZPDRWSRRC-UHFFFAOYSA-N