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Showing NP-Card for 1,4-Dihydroxy-2-naphthanoic acid (NP0002850)

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Record Information
Version1.0
Created at2020-11-23 19:41:59 UTC
Updated at2021-08-12 19:52:19 UTC
NP-MRD IDNP0002850
Secondary Accession NumbersNone
Natural Product Identification
Common Name1,4-Dihydroxy-2-naphthanoic acid
Provided ByBMRBBMRB logo
Description1,4-Dihydroxy-2-naphthoic acid belongs to the class of organic compounds known as naphthalenecarboxylic acids. Naphthalenecarboxylic acids are compounds containing a naphthalene moiety, which bears a carboxylic acid group one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene ring. 1,4-Dihydroxy-2-naphthoic acid is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. 1,4-Dihydroxy-2-naphthanoic acid is found in Propionibacterium freudenreichii. It was first documented in 1975 (PMID: 1091286). Based on a literature review a small amount of articles have been published on 1,4-Dihydroxy-2-naphthoic acid (PMID: 17984079) (PMID: 23801651) (PMID: 34226909) (PMID: 33755417).
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for NP0002850 (1,4-Dihydroxy-2-naphthanoic acid)


     RDKit          2D

 23 24  0  0  0  0  0  0  0  0999 V2000
   -4.1975    1.2140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2678    0.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8224   -1.3569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7835    0.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2290    1.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2553    1.8638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8099    3.2575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850    0.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6693    0.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990   -0.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0444   -1.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5602   -1.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6304   -0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8538   -0.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4084   -2.3174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3067   -1.5734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1587    2.8243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1198    4.4346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2239    2.2969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0833   -0.0573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9741   -2.8448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0056   -3.2779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8927   -2.5340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14  4  1  0
 13  8  1  0
  3 16  1  0
  5 17  1  0
  7 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
 15 23  1  0
M  END
Download

3D MOL for NP0002850 (1,4-Dihydroxy-2-naphthanoic acid)

NP0002850
     RDKit          3D

 23 24  0  0  0  0  0  0  0  0999 V2000
    3.4160   -1.8747   -0.5645 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1655   -0.6664   -0.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1955    0.2599   -0.3711 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7774   -0.2029   -0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4999    1.1330   -0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2044    1.6255    0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0706    2.9676    0.3190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8206    0.7100    0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0988    1.1676    0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1452    0.2903    0.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9005   -1.0529    0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6048   -1.4933   -0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5354   -0.6416   -0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7419   -1.1143   -0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368   -2.4225   -0.4245 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4324    0.6802    0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3620    1.8107   -0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7224    3.5336    0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2645    2.2180    0.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1777    0.6348    0.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7133   -1.7857    0.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4040   -2.5447   -0.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4848   -3.2322   -0.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14  4  1  0
 13  8  1  0
  3 16  1  0
  5 17  1  0
  7 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
 15 23  1  0
M  END
Download

3D SDF for NP0002850 (1,4-Dihydroxy-2-naphthanoic acid)


     RDKit          2D

 23 24  0  0  0  0  0  0  0  0999 V2000
   -4.1975    1.2140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2678    0.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8224   -1.3569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7835    0.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2290    1.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2553    1.8638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8099    3.2575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850    0.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6693    0.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990   -0.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0444   -1.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5602   -1.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6304   -0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8538   -0.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4084   -2.3174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3067   -1.5734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1587    2.8243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1198    4.4346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2239    2.2969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0833   -0.0573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9741   -2.8448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0056   -3.2779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8927   -2.5340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14  4  1  0
 13  8  1  0
  3 16  1  0
  5 17  1  0
  7 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
 15 23  1  0
M  END
> <DATABASE_ID>
NP0002850

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H8O4/c12-9-5-8(11(14)15)10(13)7-4-2-1-3-6(7)9/h1-5,12-13H,(H,14,15)

> <INCHI_KEY>
VOJUXHHACRXLTD-UHFFFAOYSA-N

> <FORMULA>
C11H8O4

> <MOLECULAR_WEIGHT>
204.1788

> <EXACT_MASS>
204.042258744

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
19.576522094481

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,4-dihydroxynaphthalene-2-carboxylic acid

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
2.663174837333333

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.644808371416538

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4402589581288656

> <JCHEM_PKA_STRONGEST_BASIC>
-6.04967030840928

> <JCHEM_POLAR_SURFACE_AREA>
77.75999999999999

> <JCHEM_REFRACTIVITY>
53.726200000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4-dihydroxy-2-naphthoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0002850 (1,4-Dihydroxy-2-naphthanoic acid)

NP0002850
     RDKit          3D

 23 24  0  0  0  0  0  0  0  0999 V2000
    3.4160   -1.8747   -0.5645 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1655   -0.6664   -0.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1955    0.2599   -0.3711 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7774   -0.2029   -0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4999    1.1330   -0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2044    1.6255    0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0706    2.9676    0.3190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8206    0.7100    0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0988    1.1676    0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1452    0.2903    0.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9005   -1.0529    0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6048   -1.4933   -0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5354   -0.6416   -0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7419   -1.1143   -0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368   -2.4225   -0.4245 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4324    0.6802    0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3620    1.8107   -0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7224    3.5336    0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2645    2.2180    0.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1777    0.6348    0.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7133   -1.7857    0.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4040   -2.5447   -0.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4848   -3.2322   -0.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14  4  1  0
 13  8  1  0
  3 16  1  0
  5 17  1  0
  7 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
 15 23  1  0
M  END
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PDB for NP0002850 (1,4-Dihydroxy-2-naphthanoic acid)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       1.334   3.850   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       2.667   4.620   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       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   4.620   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       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    6                                                       
CONECT    4    2    7                                                       
CONECT    5    8    9                                                       
CONECT    6    3    7    9                                                  
CONECT    7    4    6   10                                                  
CONECT    8    5   10   11                                                  
CONECT    9    5    6   12                                                  
CONECT   10    7    8   13                                                  
CONECT   11    8   14   15                                                  
CONECT   12    9                                                            
CONECT   13   10                                                            
CONECT   14   11                                                            
CONECT   15   11                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END
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3D PDB for NP0002850 (1,4-Dihydroxy-2-naphthanoic acid)

COMPND    NP0002850
HETATM    1  O1  UNL     1       3.416  -1.875  -0.564  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.166  -0.666  -0.395  1.00  0.00           C  
HETATM    3  O2  UNL     1       4.195   0.260  -0.371  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.777  -0.203  -0.217  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.500   1.133  -0.030  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.204   1.626   0.143  1.00  0.00           C  
HETATM    7  O3  UNL     1       0.071   2.968   0.319  1.00  0.00           O  
HETATM    8  C5  UNL     1      -0.821   0.710   0.120  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.099   1.168   0.287  1.00  0.00           C  
HETATM   10  C7  UNL     1      -3.145   0.290   0.271  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.900  -1.053   0.086  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.605  -1.493  -0.081  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.535  -0.642  -0.070  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.742  -1.114  -0.239  1.00  0.00           C  
HETATM   15  O4  UNL     1       1.037  -2.423  -0.425  1.00  0.00           O  
HETATM   16  H1  UNL     1       4.432   0.680   0.533  1.00  0.00           H  
HETATM   17  H2  UNL     1       2.362   1.811  -0.022  1.00  0.00           H  
HETATM   18  H3  UNL     1      -0.722   3.534   0.457  1.00  0.00           H  
HETATM   19  H4  UNL     1      -2.264   2.218   0.430  1.00  0.00           H  
HETATM   20  H5  UNL     1      -4.178   0.635   0.403  1.00  0.00           H  
HETATM   21  H6  UNL     1      -3.713  -1.786   0.067  1.00  0.00           H  
HETATM   22  H7  UNL     1      -1.404  -2.545  -0.227  1.00  0.00           H  
HETATM   23  H8  UNL     1       0.485  -3.232  -0.476  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   16
CONECT    4    5    5   14
CONECT    5    6   17
CONECT    6    7    8    8
CONECT    7   18
CONECT    8    9   13
CONECT    9   10   10   19
CONECT   10   11   20
CONECT   11   12   12   21
CONECT   12   13   22
CONECT   13   14   14
CONECT   14   15
CONECT   15   23
END
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SMILES for NP0002850 (1,4-Dihydroxy-2-naphthanoic acid)

OC(=O)C1=C(O)C2=CC=CC=C2C(O)=C1
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INCHI for NP0002850 (1,4-Dihydroxy-2-naphthanoic acid)

InChI=1S/C11H8O4/c12-9-5-8(11(14)15)10(13)7-4-2-1-3-6(7)9/h1-5,12-13H,(H,14,15)
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Synonyms
ValueSource
1,4-Dihydroxy-2-naphthalenecarboxylic acidChEBI
1,4-Dihydroxy-2-naphthalenecarboxylateGenerator
1,4-Dihydroxy-2-naphthoateGenerator
1,4-Dihydroxy-2-naphthoic acidGenerator, KEGG
Chemical FormulaC11H8O4
Average Mass204.1788 Da
Monoisotopic Mass204.04226 Da
IUPAC Name1,4-dihydroxynaphthalene-2-carboxylic acid
Traditional Name1,4-dihydroxy-2-naphthoic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C1=C(O)C2=CC=CC=C2C(O)=C1
InChI Identifier
InChI=1S/C11H8O4/c12-9-5-8(11(14)15)10(13)7-4-2-1-3-6(7)9/h1-5,12-13H,(H,14,15)
InChI KeyVOJUXHHACRXLTD-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 500 MHz, ethanol, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, ethanol, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, ethanol, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Propionibacterium freudenreichiiLOTUS Database
Triticum aestivumKNApSAcK Database
Species Where Detected
Species NameSourceReference
Escherichia coliKNApSAcK Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as naphthalenecarboxylic acids. Naphthalenecarboxylic acids are compounds containing a naphthalene moiety, which bears a carboxylic acid group one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNaphthalenecarboxylic acids and derivatives
Direct ParentNaphthalenecarboxylic acids
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.4ALOGPS
logP2.66ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)2.44ChemAxon
pKa (Strongest Basic)-6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area77.76 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity53.73 m³·mol⁻¹ChemAxon
Polarizability19.58 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0244212
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB030191
KNApSAcK IDC00000736
Chemspider ID651
KEGG Compound IDC03657
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound671
PDB IDNot Available
ChEBI ID18094
Good Scents IDNot Available
References
General References
  1. Ulrich EL, Akutsu H, Doreleijers JF, Harano Y, Ioannidis YE, Lin J, Livny M, Mading S, Maziuk D, Miller Z, Nakatani E, Schulte CF, Tolmie DE, Kent Wenger R, Yao H, Markley JL: BioMagResBank. Nucleic Acids Res. 2008 Jan;36(Database issue):D402-8. doi: 10.1093/nar/gkm957. Epub 2007 Nov 4. [PubMed:17984079 ]
  2. Young IG: Biosynthesis of bacterial menaquinones. Menaquinone mutants of Escherichia coli. Biochemistry. 1975 Jan 28;14(2):399-406. doi: 10.1021/bi00673a029. [PubMed:1091286 ]
  3. Okada Y, Tsuzuki Y, Narimatsu K, Sato H, Ueda T, Hozumi H, Sato S, Hokari R, Kurihara C, Komoto S, Watanabe C, Tomita K, Kawaguchi A, Nagao S, Miura S: 1,4-Dihydroxy-2-naphthoic acid from Propionibacterium freudenreichii reduces inflammation in interleukin-10-deficient mice with colitis by suppressing macrophage-derived proinflammatory cytokines. J Leukoc Biol. 2013 Sep;94(3):473-80. doi: 10.1189/jlb.0212104. Epub 2013 Jun 25. [PubMed:23801651 ]
  4. Han J, Liu X, Zhang L, Quinn RJ, Feng Y: Anti-mycobacterial natural products and mechanisms of action. Nat Prod Rep. 2021 Jul 6. doi: 10.1039/d1np00011j. [PubMed:34226909 ]
  5. Gao Q, Chen H, Wang G, Yang W, Zhong X, Liu J, Huo X, Liu W, Huang J, Tao Y, Lin B: Highly Efficient Production of Menaquinone-7 from Glucose by Metabolically Engineered Escherichia coli. ACS Synth Biol. 2021 Apr 16;10(4):756-765. doi: 10.1021/acssynbio.0c00568. Epub 2021 Mar 23. [PubMed:33755417 ]