NP-MRD: Showing NP-Card for Resorcinin (NP0022924)

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Record Information

Version

2.0

Created at

2021-01-06 08:04:35 UTC

Updated at

2021-07-15 17:40:22 UTC

NP-MRD ID

NP0022924

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Resorcinin

Provided By

NPAtlas

Description

Resorcinin is found in Cytophaga and Flavobacterium johnsoniae. Resorcinin was first documented in 1993 (PMID: 8407598). Based on a literature review very few articles have been published on Resorcinin.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242105383D          

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M  END


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   -1.0548   -1.0532   -0.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3989    2.2934    0.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 24 12  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
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  3 30  1  0  0  0  0
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  4 33  1  0  0  0  0
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  5 35  1  0  0  0  0
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 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 23 64  1  0  0  0  0
 25 65  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0022924

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(=C([H])C(O[H])=C1C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H40O2/c1-18(2)12-9-7-5-6-8-10-15-21-22(24)16-20(17-23(21)25)14-11-13-19(3)4/h16-19,24-25H,5-15H2,1-4H3

> <INCHI_KEY>
OSVNQUBJWRJOER-UHFFFAOYSA-N

> <FORMULA>
C23H40O2

> <MOLECULAR_WEIGHT>
348.571

> <EXACT_MASS>
348.302830528

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
44.12041217900929

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(9-methyldecyl)-5-(4-methylpentyl)benzene-1,3-diol

> <ALOGPS_LOGP>
7.73

> <JCHEM_LOGP>
8.746388789000001

> <ALOGPS_LOGS>
-6.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.023066390674286

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.681333449358853

> <JCHEM_PKA_STRONGEST_BASIC>
-5.655891601367441

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
109.01239999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.34e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(9-methyldecyl)-5-(4-methylpentyl)benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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 25 65  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.987   2.413  -1.485  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.036   1.347  -1.301  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.023   0.329  -2.413  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.975   0.729   0.061  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.637   0.067   0.346  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.706  -0.507   1.722  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.466  -1.204   2.174  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.081  -2.359   1.306  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.842  -3.028   1.788  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.640  -2.150   1.836  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.245  -1.565   0.520  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.957  -0.727   0.733  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.164  -1.369   0.898  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.207  -2.755   0.858  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.314  -0.644   1.100  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.327   0.742   1.149  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.554   1.516   1.363  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.235   1.872   0.047  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.577   0.590  -0.655  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.259   0.804  -1.976  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.439   1.585  -2.963  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.466  -0.586  -2.595  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.087   1.367   0.978  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.928   0.646   0.775  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.303   1.288   0.606  0.00  0.00           O+0
HETATM   26  H   UNK     0      -5.320   3.153  -2.242  0.00  0.00           H+0
HETATM   27  H   UNK     0      -4.883   2.959  -0.526  0.00  0.00           H+0
HETATM   28  H   UNK     0      -3.995   1.990  -1.743  0.00  0.00           H+0
HETATM   29  H   UNK     0      -7.029   1.871  -1.361  0.00  0.00           H+0
HETATM   30  H   UNK     0      -7.034  -0.089  -2.612  0.00  0.00           H+0
HETATM   31  H   UNK     0      -5.345  -0.509  -2.246  0.00  0.00           H+0
HETATM   32  H   UNK     0      -5.735   0.867  -3.360  0.00  0.00           H+0
HETATM   33  H   UNK     0      -6.160   1.534   0.801  0.00  0.00           H+0
HETATM   34  H   UNK     0      -6.742  -0.033   0.188  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.333  -0.616  -0.441  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.888   0.913   0.334  0.00  0.00           H+0
HETATM   37  H   UNK     0      -5.610  -1.149   1.774  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.899   0.337   2.426  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.664  -0.466   2.321  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.685  -1.622   3.193  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.916  -2.058   0.247  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.913  -3.114   1.382  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.960  -3.506   2.789  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.593  -3.885   1.096  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.220  -2.796   2.178  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.730  -1.368   2.641  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.078  -2.423  -0.134  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.055  -1.053  -0.010  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.081  -3.254   0.977  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.248  -1.199   1.226  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.279   0.997   2.053  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.294   2.459   1.882  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.491   2.488  -0.518  0.00  0.00           H+0
HETATM   54  H   UNK     0       6.113   2.498   0.200  0.00  0.00           H+0
HETATM   55  H   UNK     0       6.255   0.020  -0.014  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.684  -0.030  -0.850  0.00  0.00           H+0
HETATM   57  H   UNK     0       7.260   1.257  -1.865  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.897   0.930  -3.679  0.00  0.00           H+0
HETATM   59  H   UNK     0       6.154   2.174  -3.600  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.749   2.307  -2.530  0.00  0.00           H+0
HETATM   61  H   UNK     0       6.714  -1.252  -1.745  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.481  -0.912  -2.983  0.00  0.00           H+0
HETATM   63  H   UNK     0       7.249  -0.566  -3.379  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.067   2.452   1.012  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.399   2.293   0.625  0.00  0.00           H+0
CONECT    1    2   26   27   28                                             
CONECT    2    1    3    4   29                                             
CONECT    3    2   30   31   32                                             
CONECT    4    2    5   33   34                                             
CONECT    5    4    6   35   36                                             
CONECT    6    5    7   37   38                                             
CONECT    7    6    8   39   40                                             
CONECT    8    7    9   41   42                                             
CONECT    9    8   10   43   44                                             
CONECT   10    9   11   45   46                                             
CONECT   11   10   12   47   48                                             
CONECT   12   11   13   24                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13   49                                                       
CONECT   15   13   16   50                                                  
CONECT   16   15   17   23                                                  
CONECT   17   16   18   51   52                                             
CONECT   18   17   19   53   54                                             
CONECT   19   18   20   55   56                                             
CONECT   20   19   21   22   57                                             
CONECT   21   20   58   59   60                                             
CONECT   22   20   61   62   63                                             
CONECT   23   16   24   64                                                  
CONECT   24   23   25   12                                                  
CONECT   25   24   65                                                       
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    2                                                            
CONECT   30    3                                                            
CONECT   31    3                                                            
CONECT   32    3                                                            
CONECT   33    4                                                            
CONECT   34    4                                                            
CONECT   35    5                                                            
CONECT   36    5                                                            
CONECT   37    6                                                            
CONECT   38    6                                                            
CONECT   39    7                                                            
CONECT   40    7                                                            
CONECT   41    8                                                            
CONECT   42    8                                                            
CONECT   43    9                                                            
CONECT   44    9                                                            
CONECT   45   10                                                            
CONECT   46   10                                                            
CONECT   47   11                                                            
CONECT   48   11                                                            
CONECT   49   14                                                            
CONECT   50   15                                                            
CONECT   51   17                                                            
CONECT   52   17                                                            
CONECT   53   18                                                            
CONECT   54   18                                                            
CONECT   55   19                                                            
CONECT   56   19                                                            
CONECT   57   20                                                            
CONECT   58   21                                                            
CONECT   59   21                                                            
CONECT   60   21                                                            
CONECT   61   22                                                            
CONECT   62   22                                                            
CONECT   63   22                                                            
CONECT   64   23                                                            
CONECT   65   25                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  130    0
END

RDKit          3D

65 65  0  0  0  0  0  0  0  0999 V2000
   -4.9870    2.4127   -1.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0357    1.3471   -1.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7061   -0.5073    1.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6402   -2.1504    1.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9565   -0.7269    0.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5540    1.5160    1.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1597    1.5339    0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7422   -0.0334    0.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3333   -0.6164   -0.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8878    0.9125    0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6104   -1.1486    1.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8991    0.3366    2.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6641   -0.4659    2.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6846   -1.6221    3.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9157   -2.0581    0.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9132   -3.1141    1.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9597   -3.5056    2.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5932   -3.8845    1.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2195   -2.7955    2.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7298   -1.3676    2.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0783   -2.4234   -0.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0548   -1.0532   -0.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0812   -3.2542    0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2485   -1.1991    1.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2785    0.9967    2.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2944    2.4593    1.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4909    2.4884   -0.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1128    2.4980    0.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2555    0.0200   -0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6840   -0.0297   -0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2601    1.2569   -1.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8972    0.9300   -3.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1545    2.1736   -3.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7489    2.3068   -2.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7136   -1.2515   -1.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4806   -0.9115   -2.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2491   -0.5655   -3.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0669    2.4523    1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3989    2.2934    0.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 16 23  1  0
 23 24  2  0
 24 25  1  0
 24 12  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 14 49  1  0
 15 50  1  0
 17 51  1  0
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 19 56  1  0
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 21 60  1  0
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 22 63  1  0
 23 64  1  0
 25 65  1  0
M  END

View in JSmol View NMR Assignments View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₃H₄₀O₂

Average Mass

348.5710 Da

Monoisotopic Mass

348.30283 Da

IUPAC Name

2-(9-methyldecyl)-5-(4-methylpentyl)benzene-1,3-diol

Traditional Name

2-(9-methyldecyl)-5-(4-methylpentyl)benzene-1,3-diol

CAS Registry Number

Not Available

SMILES

CC(C)CCCCCCCCC1=C(O)C=C(CCCC(C)C)C=C1O

InChI Identifier

InChI=1S/C23H40O2/c1-18(2)12-9-7-5-6-8-10-15-21-22(24)16-20(17-23(21)25)14-11-13-19(3)4/h16-19,24-25H,5-15H2,1-4H3

InChI Key

OSVNQUBJWRJOER-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cytophaga	NPAtlas	8407598
Flavobacterium johnsoniae	LOTUS Database	35616633

Species Where Detected

Species Name	Source	Reference
Cytophaga johnsonae AJ No. 12589	KNApSAcK Database	22123792

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as resorcinols. These are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	7.73	ALOGPS
logP	8.75	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	9.68	ChemAxon
pKa (Strongest Basic)	-5.7	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	13	ChemAxon
Refractivity	109.01 m³·mol⁻¹	ChemAxon
Polarizability	44.12 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA016784

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00016871

Chemspider ID

166616

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

191912

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Imai S, Fujioka K, Furihata K, Fudo R, Yamanaka S, Seto H: Studies on cell growth stimulating substances of low molecular weight. Part 3. Resorcinin, a mammalian cell growth stimulating substance produced by Cytophaga johnsonae. J Antibiot (Tokyo). 1993 Aug;46(8):1319-22. doi: 10.7164/antibiotics.46.1319. [PubMed:8407598 ]

Showing NP-Card for Resorcinin (NP0022924)

MOL for NP0022924 (Resorcinin)

3D MOL for NP0022924 (Resorcinin)

3D SDF for NP0022924 (Resorcinin)

3D-SDF for NP0022924 (Resorcinin)

PDB for NP0022924 (Resorcinin)

3D PDB for NP0022924 (Resorcinin)

SMILES for NP0022924 (Resorcinin)

INCHI for NP0022924 (Resorcinin)

Structure for NP0022924 (Resorcinin)

3D Structure for NP0022924 (Resorcinin)