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Showing NP-Card for 5-{2,5-dihydroxy-3h-imidazo[4,5-b]pyridin-6-yl}-6-hydroxypyridine-2,3-dione (NP0200883)

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Record Information
Version2.0
Created at2022-09-04 19:49:20 UTC
Updated at2022-09-04 19:49:20 UTC
NP-MRD IDNP0200883
Secondary Accession NumbersNone
Natural Product Identification
Common Name5-{2,5-dihydroxy-3h-imidazo[4,5-b]pyridin-6-yl}-6-hydroxypyridine-2,3-dione
Description5-{2,5-Dihydroxy-3H-imidazo[4,5-b]pyridin-6-yl}-6-hydroxy-2,3-dihydropyridine-2,3-dione belongs to the class of organic compounds known as imidazopyridines. These are organic polycyclic compounds containing an imidazole ring fused to a pyridine ring. Imidazole is 5-membered ring consisting of three carbon atoms, and two nitrogen centers at the 1- and 3-positions. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center. 5-{2,5-dihydroxy-3h-imidazo[4,5-b]pyridin-6-yl}-6-hydroxypyridine-2,3-dione is found in Streptomyces chattanoogensis, Streptomyces chromofuscus and Vogesella indigofera. Based on a literature review very few articles have been published on 5-{2,5-dihydroxy-3H-imidazo[4,5-b]pyridin-6-yl}-6-hydroxy-2,3-dihydropyridine-2,3-dione.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0200883 (5-{2,5-dihydroxy-3h-imidazo[4,5-b]pyridin-6-yl}-6-hydroxypyridine-2,3-dione)


  Mrv1652309042221492D          

 20 22  0  0  0  0            999 V2000
    3.4990   -1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -0.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  5 14  2  0  0  0  0
 14 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
Download

3D MOL for NP0200883 (5-{2,5-dihydroxy-3h-imidazo[4,5-b]pyridin-6-yl}-6-hydroxypyridine-2,3-dione)

     RDKit          3D

 26 28  0  0  0  0  0  0  0  0999 V2000
   -3.1510    3.4498    0.7326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0490    2.2333    0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7545    1.5860    0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6106    0.2793    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2648   -0.2314   -0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7849    0.6802   -0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0999    0.2709   -0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2703    0.9234   -0.3693 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2948    0.0630   -0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6281    0.3943   -0.4287 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7687   -1.1490   -0.1623 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191   -1.0569   -0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4078   -1.9028    0.0418 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1013   -1.5365    0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8400   -2.5825    0.2410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8085   -0.4851   -0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8005   -1.8536   -0.5512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9943    0.0712   -0.1171 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2238    1.4250    0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3644    1.9310    0.2879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9111    2.2380    0.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6525    1.7431   -0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0502    1.1493    0.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544   -2.0634   -0.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6070   -3.3920    0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3525   -2.1846   -1.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0
  9  8  2  0
  8  7  1  0
  7  6  2  0
  6  5  1  0
  5 14  2  0
 14 15  1  0
 14 13  1  0
 13 12  2  0
 12 11  1  0
  5  4  1  0
  4  3  2  0
  3  2  1  0
  2  1  2  0
  2 19  1  0
 19 20  2  0
 19 18  1  0
 18 16  2  0
 16 17  1  0
 11  9  1  0
 16  4  1  0
 12  7  1  0
 10 23  1  0
  6 22  1  0
 15 25  1  0
 11 24  1  0
  3 21  1  0
 17 26  1  0
M  END
Download

3D SDF for NP0200883 (5-{2,5-dihydroxy-3h-imidazo[4,5-b]pyridin-6-yl}-6-hydroxypyridine-2,3-dione)


  Mrv1652309042221492D          

 20 22  0  0  0  0            999 V2000
    3.4990   -1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -0.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  5 14  2  0  0  0  0
 14 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0200883

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=NC2=CC(=C(O)N=C2N1)C1=CC(=O)C(=O)N=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C11H6N4O5/c16-6-2-4(9(18)15-10(6)19)3-1-5-7(13-8(3)17)14-11(20)12-5/h1-2H,(H,15,18,19)(H3,12,13,14,17,20)

> <INCHI_KEY>
MATSXHRJPJFIIA-UHFFFAOYSA-N

> <FORMULA>
C11H6N4O5

> <MOLECULAR_WEIGHT>
274.192

> <EXACT_MASS>
274.033819309

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
24.332042094852888

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{2,5-dihydroxy-3H-imidazo[4,5-b]pyridin-6-yl}-6-hydroxy-2,3-dihydropyridine-2,3-dione

> <JCHEM_LOGP>
0.6115801064197809

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.227009643409108

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0583202628945703

> <JCHEM_PKA_STRONGEST_BASIC>
0.6129173039246003

> <JCHEM_POLAR_SURFACE_AREA>
148.76

> <JCHEM_REFRACTIVITY>
63.926

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
5-{2,5-dihydroxy-3H-imidazo[4,5-b]pyridin-6-yl}-6-hydroxypyridine-2,3-dione

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0200883 (5-{2,5-dihydroxy-3h-imidazo[4,5-b]pyridin-6-yl}-6-hydroxypyridine-2,3-dione)

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PDB for NP0200883 (5-{2,5-dihydroxy-3h-imidazo[4,5-b]pyridin-6-yl}-6-hydroxypyridine-2,3-dione)
HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  O   UNK     0       6.531  -2.547   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.531  -1.007   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.198  -0.237   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.198   1.303   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -0.268   1.597   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.713   2.843   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0      -0.268   4.089   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       2.530   4.383   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.198   4.383   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.531   2.073   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.531   3.613   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0       7.865   1.303   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       7.865  -0.237   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.199  -1.007   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   19                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   16                                                  
CONECT    5    4    6   14                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11    7   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13    5   15                                                  
CONECT   15   14                                                            
CONECT   16    4   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18    2   20                                                  
CONECT   20   19                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END

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3D PDB for NP0200883 (5-{2,5-dihydroxy-3h-imidazo[4,5-b]pyridin-6-yl}-6-hydroxypyridine-2,3-dione)
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SMILES for NP0200883 (5-{2,5-dihydroxy-3h-imidazo[4,5-b]pyridin-6-yl}-6-hydroxypyridine-2,3-dione)
OC1=NC2=CC(=C(O)N=C2N1)C1=CC(=O)C(=O)N=C1O
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INCHI for NP0200883 (5-{2,5-dihydroxy-3h-imidazo[4,5-b]pyridin-6-yl}-6-hydroxypyridine-2,3-dione)
InChI=1S/C11H6N4O5/c16-6-2-4(9(18)15-10(6)19)3-1-5-7(13-8(3)17)14-11(20)12-5/h1-2H,(H,15,18,19)(H3,12,13,14,17,20)
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View in JSmol
SynonymsNot Available
Chemical FormulaC11H6N4O5
Average Mass274.1920 Da
Monoisotopic Mass274.03382 Da
IUPAC Name5-{2,5-dihydroxy-3H-imidazo[4,5-b]pyridin-6-yl}-6-hydroxy-2,3-dihydropyridine-2,3-dione
Traditional Name5-{2,5-dihydroxy-3H-imidazo[4,5-b]pyridin-6-yl}-6-hydroxypyridine-2,3-dione
CAS Registry NumberNot Available
SMILES
OC1=NC2=CC(=C(O)N=C2N1)C1=CC(=O)C(=O)N=C1O
InChI Identifier
InChI=1S/C11H6N4O5/c16-6-2-4(9(18)15-10(6)19)3-1-5-7(13-8(3)17)14-11(20)12-5/h1-2H,(H,15,18,19)(H3,12,13,14,17,20)
InChI KeyMATSXHRJPJFIIA-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Streptomyces chattanoogensisLOTUS Database
Streptomyces chromofuscusLOTUS Database
Vogesella indigoferaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as imidazopyridines. These are organic polycyclic compounds containing an imidazole ring fused to a pyridine ring. Imidazole is 5-membered ring consisting of three carbon atoms, and two nitrogen centers at the 1- and 3-positions. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassImidazopyridines  
Sub ClassNot Available
Direct ParentImidazopyridines  
Alternative Parents
Substituents
  • Imidazopyridine
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  • Pyridinone
    • 

  • Hydropyridine
    • 

  • Pyridine
    • 

  • Azole
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  • Carboxylic acid imide
    • 

  • Dicarboximide
    • 

  • Heteroaromatic compound
    • 

  • Imidazole
    • 

  • Carboxylic acid imide, n-unsubstituted
    • 

  • Cyclic ketone
    • 

  • Urea
    • 

  • Ketone
    • 

  • Lactam
    • 

  • Carboxylic acid derivative
    • 

  • Azacycle
    • 

  • Organic nitrogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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
logP0.61ChemAxon
pKa (Strongest Acidic)2.06ChemAxon
pKa (Strongest Basic)0.61ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area148.76 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity63.93 m³·mol⁻¹ChemAxon
Polarizability24.33 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID4532422  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5385275  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]