NP-MRD: Showing NP-Card for Gerronemin B (NP0004062)

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Record Information

Version

1.0

Created at

2020-12-09 01:33:54 UTC

Updated at

2021-07-15 16:48:07 UTC

NP-MRD ID

NP0004062

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Gerronemin B

Provided By

NPAtlas

Description

Gerronemin B is found in Gerronema sp. It was first documented in 2002 (PMID: 11867096). Based on a literature review very few articles have been published on 3-[(4Z)-12-(2,3-dihydroxyphenyl)dodec-4-en-1-yl]benzene-1,2-diol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118033D          

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M  END


  Mrv1652306242118033D          

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   -5.8027   -3.5794   -0.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4051    2.1003    1.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3073    1.8707    2.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0228   -0.1496    3.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0560    1.3204    3.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1944    1.5173    2.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1657    0.4724    2.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4991    2.7161    1.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6447    1.3720   -1.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0753    1.5280   -0.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6325    0.6942   -2.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274   -0.7422   -2.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2618   -2.5306   -1.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9803   -3.7886   -0.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0929   -2.6025    0.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7512    0.8965   -0.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0332    1.7784   -1.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9831    2.0401   -1.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
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 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
  6 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27  2  1  0  0  0  0
 25 19  1  0  0  0  0
  1 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5 32  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
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 14 46  1  0  0  0  0
 15 47  1  0  0  0  0
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 18 53  1  0  0  0  0
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 20 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 57  1  0  0  0  0
 24 58  1  0  0  0  0
 26 59  1  0  0  0  0
 28 60  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004062

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C([H])C(=C1O[H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1=C([H])C([H])=C([H])C(O[H])=C1O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H32O4/c25-21-17-11-15-19(23(21)27)13-9-7-5-3-1-2-4-6-8-10-14-20-16-12-18-22(26)24(20)28/h3,5,11-12,15-18,25-28H,1-2,4,6-10,13-14H2/b5-3-

> <INCHI_KEY>
DHFYTZLZLPEBOW-HYXAFXHYSA-N

> <FORMULA>
C24H32O4

> <MOLECULAR_WEIGHT>
384.516

> <EXACT_MASS>
384.23005951

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
43.86423966911137

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(4Z)-12-(2,3-dihydroxyphenyl)dodec-4-en-1-yl]benzene-1,2-diol

> <ALOGPS_LOGP>
6.05

> <JCHEM_LOGP>
7.379112214666666

> <ALOGPS_LOGS>
-4.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.848960379054324

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.247219153177856

> <JCHEM_PKA_STRONGEST_BASIC>
-6.279935694327706

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
115.44639999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(4Z)-12-(2,3-dihydroxyphenyl)dodec-4-en-1-yl]benzene-1,2-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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 19 20  2  0
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 21 22  2  0
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 23 24  1  0
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  6 27  2  0
 27 28  1  0
 27  2  1  0
 25 19  1  0
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  3 30  1  0
  4 31  1  0
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  7 33  1  0
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  9 37  1  0
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 24 58  1  0
 26 59  1  0
 28 60  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  O   UNK     0      -4.847  -0.085  -3.399  0.00  0.00           O+0
HETATM    2  C   UNK     0      -5.186  -0.579  -2.136  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.345  -1.967  -2.018  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.677  -2.490  -0.801  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.857  -1.667   0.311  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.707  -0.302   0.221  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.942   0.560   1.356  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.840   1.275   2.001  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.699   0.551   2.598  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.858  -0.241   1.688  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.562  -0.044   1.491  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.728   0.990   2.135  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.113   1.932   1.124  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.766   1.244   0.113  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.909   0.542   0.791  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.806  -0.144  -0.242  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.403   0.841  -1.225  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.267  -0.002  -2.173  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.337  -0.713  -1.469  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.170  -2.033  -1.141  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.131  -2.735  -0.455  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.291  -2.091  -0.090  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.482  -0.770  -0.408  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.620  -0.071  -0.071  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.483  -0.080  -1.108  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.705   1.253  -1.420  0.00  0.00           O+0
HETATM   27  C   UNK     0      -5.367   0.223  -1.029  0.00  0.00           C+0
HETATM   28  O   UNK     0      -5.224   1.576  -1.094  0.00  0.00           O+0
HETATM   29  H   UNK     0      -4.726   0.900  -3.518  0.00  0.00           H+0
HETATM   30  H   UNK     0      -5.195  -2.563  -2.910  0.00  0.00           H+0
HETATM   31  H   UNK     0      -5.803  -3.579  -0.706  0.00  0.00           H+0
HETATM   32  H   UNK     0      -6.118  -2.144   1.244  0.00  0.00           H+0
HETATM   33  H   UNK     0      -6.718   1.341   1.077  0.00  0.00           H+0
HETATM   34  H   UNK     0      -6.479  -0.020   2.186  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.405   2.100   1.367  0.00  0.00           H+0
HETATM   36  H   UNK     0      -5.307   1.871   2.858  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.023  -0.150   3.427  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.056   1.320   3.097  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.321  -1.053   1.143  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.073  -0.733   0.768  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.194   1.517   2.969  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.166   0.472   2.614  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.499   2.716   1.606  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.898   2.477   0.546  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.120   0.526  -0.453  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.126   1.974  -0.655  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.529   1.245   1.349  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.540  -0.308   1.426  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.642  -0.669   0.255  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.161  -0.862  -0.771  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.645   1.372  -1.832  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.075   1.528  -0.686  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.633   0.694  -2.946  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.627  -0.742  -2.702  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.262  -2.531  -1.428  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.980  -3.789  -0.202  0.00  0.00           H+0
HETATM   57  H   UNK     0       8.093  -2.603   0.459  0.00  0.00           H+0
HETATM   58  H   UNK     0       8.751   0.897  -0.309  0.00  0.00           H+0
HETATM   59  H   UNK     0       6.033   1.778  -1.935  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.983   2.040  -1.941  0.00  0.00           H+0
CONECT    1    2   29                                                       
CONECT    2    1    3   27                                                  
CONECT    3    2    4   30                                                  
CONECT    4    3    5   31                                                  
CONECT    5    4    6   32                                                  
CONECT    6    5    7   27                                                  
CONECT    7    6    8   33   34                                             
CONECT    8    7    9   35   36                                             
CONECT    9    8   10   37   38                                             
CONECT   10    9   11   39                                                  
CONECT   11   10   12   40                                                  
CONECT   12   11   13   41   42                                             
CONECT   13   12   14   43   44                                             
CONECT   14   13   15   45   46                                             
CONECT   15   14   16   47   48                                             
CONECT   16   15   17   49   50                                             
CONECT   17   16   18   51   52                                             
CONECT   18   17   19   53   54                                             
CONECT   19   18   20   25                                                  
CONECT   20   19   21   55                                                  
CONECT   21   20   22   56                                                  
CONECT   22   21   23   57                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   58                                                       
CONECT   25   23   26   19                                                  
CONECT   26   25   59                                                       
CONECT   27    6   28    2                                                  
CONECT   28   27   60                                                       
CONECT   29    1                                                            
CONECT   30    3                                                            
CONECT   31    4                                                            
CONECT   32    5                                                            
CONECT   33    7                                                            
CONECT   34    7                                                            
CONECT   35    8                                                            
CONECT   36    8                                                            
CONECT   37    9                                                            
CONECT   38    9                                                            
CONECT   39   10                                                            
CONECT   40   11                                                            
CONECT   41   12                                                            
CONECT   42   12                                                            
CONECT   43   13                                                            
CONECT   44   13                                                            
CONECT   45   14                                                            
CONECT   46   14                                                            
CONECT   47   15                                                            
CONECT   48   15                                                            
CONECT   49   16                                                            
CONECT   50   16                                                            
CONECT   51   17                                                            
CONECT   52   17                                                            
CONECT   53   18                                                            
CONECT   54   18                                                            
CONECT   55   20                                                            
CONECT   56   21                                                            
CONECT   57   22                                                            
CONECT   58   24                                                            
CONECT   59   26                                                            
CONECT   60   28                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  122    0
END

RDKit          3D

60 61  0  0  0  0  0  0  0  0999 V2000
   -4.8469   -0.0852   -3.3994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1865   -0.5785   -2.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3454   -1.9671   -2.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6772   -2.4895   -0.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8569   -1.6669    0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7068   -0.3017    0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9416    0.5597    1.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8397    1.2754    2.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6991    0.5506    2.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576   -0.2412    1.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5621   -0.0439    1.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7283    0.9895    2.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1125    1.9320    1.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7663    1.2444    0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9089    0.5424    0.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8060   -0.1436   -0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4029    0.8413   -1.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2673   -0.0016   -2.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3367   -0.7128   -1.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1695   -2.0329   -1.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1306   -2.7351   -0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2909   -2.0911   -0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4824   -0.7699   -0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6204   -0.0714   -0.0708 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4834   -0.0804   -1.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7049    1.2530   -1.4202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3673    0.2227   -1.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2239    1.5761   -1.0936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7262    0.8998   -3.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1953   -2.5632   -2.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8027   -3.5794   -0.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1183   -2.1436    1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7184    1.3414    1.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4795   -0.0196    2.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4051    2.1003    1.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3073    1.8707    2.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0228   -0.1496    3.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0560    1.3204    3.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3213   -1.0529    1.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0728   -0.7327    0.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1944    1.5173    2.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1657    0.4724    2.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4991    2.7161    1.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8975    2.4769    0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1202    0.5263   -0.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1260    1.9737   -0.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5289    1.2450    1.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5402   -0.3081    1.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6416   -0.6691    0.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1612   -0.8618   -0.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6447    1.3720   -1.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0753    1.5280   -0.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6325    0.6942   -2.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274   -0.7422   -2.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2618   -2.5306   -1.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9803   -3.7886   -0.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0929   -2.6025    0.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7512    0.8965   -0.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0332    1.7784   -1.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9831    2.0401   -1.9410 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
  6 27  2  0
 27 28  1  0
 27  2  1  0
 25 19  1  0
  1 29  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 18 53  1  0
 18 54  1  0
 20 55  1  0
 21 56  1  0
 22 57  1  0
 24 58  1  0
 26 59  1  0
 28 60  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₄H₃₂O₄

Average Mass

384.5160 Da

Monoisotopic Mass

384.23006 Da

IUPAC Name

3-[(4Z)-12-(2,3-dihydroxyphenyl)dodec-4-en-1-yl]benzene-1,2-diol

Traditional Name

3-[(4Z)-12-(2,3-dihydroxyphenyl)dodec-4-en-1-yl]benzene-1,2-diol

CAS Registry Number

Not Available

SMILES

OC1=CC=CC(CCCCCCC\C=C/CCCC2=C(O)C(O)=CC=C2)=C1O

InChI Identifier

InChI=1S/C24H32O4/c25-21-17-11-15-19(23(21)27)13-9-7-5-3-1-2-4-6-8-10-14-20-16-12-18-22(26)24(20)28/h3,5,11-12,15-18,25-28H,1-2,4,6-10,13-14H2/b5-3-

InChI Key

DHFYTZLZLPEBOW-HYXAFXHYSA-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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Gerronema sp.	NPAtlas	11867096

Species Where Detected

Species Name	Source	Reference
Gerronema sp.86053	KNApSAcK Database	22123792

Chemical Taxonomy

Classification

Not classified

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	6.05	ALOGPS
logP	7.38	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	9.25	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	80.92 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	115.45 m³·mol⁻¹	ChemAxon
Polarizability	43.86 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

External Links

NPAtlas ID

NPA019825

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00037178

Chemspider ID

4476420

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5317576

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Silberborth S, Stumpf A, Erkel G, Anke T, Sterner O: Gerronemins A-F, cytotoxic biscatechols from a Gerronema species. Phytochemistry. 2002 Mar;59(6):643-8. doi: 10.1016/s0031-9422(02)00013-4. [PubMed:11867096 ]

Showing NP-Card for Gerronemin B (NP0004062)

MOL for NP0004062 (Gerronemin B)

3D MOL for NP0004062 (Gerronemin B)

3D SDF for NP0004062 (Gerronemin B)

3D-SDF for NP0004062 (Gerronemin B)

PDB for NP0004062 (Gerronemin B)

3D PDB for NP0004062 (Gerronemin B)

SMILES for NP0004062 (Gerronemin B)

INCHI for NP0004062 (Gerronemin B)

Structure for NP0004062 (Gerronemin B)

3D Structure for NP0004062 (Gerronemin B)