Showing metabocard for p-hydroxy- methylbenzene diazonium ion (MMDBc0009913)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 02:17:03 UTC
Update Date2024-04-30 19:34:17 UTC
Metabolite IDMMDBc0009913
Metabolite Identification
Common Namep-hydroxy- methylbenzene diazonium ion
Description4-(Hydroxymethyl)benzenediazonium(1+) is found in mushrooms. 4-(Hydroxymethyl)benzenediazonium(1+) is a constituent of the basal stalk of the common edible mushroom Agaricus bisporus
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00005634be92ebd8>


  Mrv0541 05061306352D          

 10 10  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  1  2  0  0  0  0
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  3  0  0  0  0
 10  5  1  0  0  0  0
M  CHG  1   9   1
M  END
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3D MOL for #<Metabolite:0x00005634be92ebd8>

HMDB0032593
     RDKit          3D
4-(Hydroxymethyl)benzenediazonium(1+)
 17 17  0  0  0  0  0  0  0  0999 V2000
    4.5091    0.0449    0.0355 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3887    0.0185    0.0042 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.0065   -0.0020   -0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3063   -1.1856   -0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0731   -1.1932   -0.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8192   -0.0356   -0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3169   -0.0633   -0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8330   -0.1911    1.1061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1231    1.1476   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2556    1.1596    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9087   -2.0875   -0.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5948   -2.1293   -0.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7404    0.7673   -0.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5904   -1.0022   -0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3652    0.5908    1.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7125    2.0580    0.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7937    2.1029    0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  2  0
 10  3  1  0
  4 11  1  0
  5 12  1  0
  7 13  1  0
  7 14  1  0
  8 15  1  0
  9 16  1  0
 10 17  1  0
M  CHG  1   2   1
M  END
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3D SDF for #<Metabolite:0x00005634be92ebd8>


  Mrv0541 05061306352D          

 10 10  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  1  2  0  0  0  0
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  3  0  0  0  0
 10  5  1  0  0  0  0
M  CHG  1   9   1
M  END
> <DATABASE_ID>
MMDBc0009913

> <DATABASE_NAME>
MIME

> <SMILES>
OCC1=CC=C(C=C1)[N+]#N

> <INCHI_IDENTIFIER>
InChI=1S/C7H7N2O/c8-9-7-3-1-6(5-10)2-4-7/h1-4,10H,5H2/q+1

> <INCHI_KEY>
BTKRSPXVXZNYGV-UHFFFAOYSA-N

> <FORMULA>
C7H7N2O

> <MOLECULAR_WEIGHT>
135.1433

> <EXACT_MASS>
135.055837856

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
13.639263974635734

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(hydroxymethyl)benzene-1-diazonium

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
1.0423895371949206

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.333224581510681

> <JCHEM_PKA_STRONGEST_BASIC>
-3.090447568047229

> <JCHEM_POLAR_SURFACE_AREA>
48.379999999999995

> <JCHEM_REFRACTIVITY>
58.519999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(hydroxymethyl)benzenediazonium

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00005634be92ebd8>

HMDB0032593
     RDKit          3D
4-(Hydroxymethyl)benzenediazonium(1+)
 17 17  0  0  0  0  0  0  0  0999 V2000
    4.5091    0.0449    0.0355 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3887    0.0185    0.0042 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.0065   -0.0020   -0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3063   -1.1856   -0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0731   -1.1932   -0.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8192   -0.0356   -0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3169   -0.0633   -0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8330   -0.1911    1.1061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1231    1.1476   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2556    1.1596    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9087   -2.0875   -0.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5948   -2.1293   -0.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7404    0.7673   -0.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5904   -1.0022   -0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3652    0.5908    1.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7125    2.0580    0.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7937    2.1029    0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  2  0
 10  3  1  0
  4 11  1  0
  5 12  1  0
  7 13  1  0
  7 14  1  0
  8 15  1  0
  9 16  1  0
 10 17  1  0
M  CHG  1   2   1
M  END
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PDB for #<Metabolite:0x00005634be92ebd8>

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       1.334   5.390   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+1
HETATM   10  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
CONECT    1    3    6                                                       
CONECT    2    4    6                                                       
CONECT    3    1    7                                                       
CONECT    4    2    7                                                       
CONECT    5    6   10                                                       
CONECT    6    1    2    5                                                  
CONECT    7    3    4    9                                                  
CONECT    8    9                                                            
CONECT    9    7    8                                                       
CONECT   10    5                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for #<Metabolite:0x00005634be92ebd8>

COMPND    HMDB0032593
HETATM    1  N1  UNL     1       4.509   0.045   0.036  1.00  0.00           N  
HETATM    2  N2  UNL     1       3.389   0.018   0.004  1.00  0.00           N1+
HETATM    3  C1  UNL     1       2.007  -0.002  -0.042  1.00  0.00           C  
HETATM    4  C2  UNL     1       1.306  -1.186  -0.172  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.073  -1.193  -0.217  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.819  -0.036  -0.135  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.317  -0.063  -0.185  1.00  0.00           C  
HETATM    8  O1  UNL     1      -2.833  -0.191   1.106  1.00  0.00           O  
HETATM    9  C6  UNL     1      -0.123   1.148  -0.005  1.00  0.00           C  
HETATM   10  C7  UNL     1       1.256   1.160   0.040  1.00  0.00           C  
HETATM   11  H1  UNL     1       1.909  -2.087  -0.235  1.00  0.00           H  
HETATM   12  H2  UNL     1      -0.595  -2.129  -0.319  1.00  0.00           H  
HETATM   13  H3  UNL     1      -2.740   0.767  -0.748  1.00  0.00           H  
HETATM   14  H4  UNL     1      -2.590  -1.002  -0.718  1.00  0.00           H  
HETATM   15  H5  UNL     1      -3.365   0.591   1.386  1.00  0.00           H  
HETATM   16  H6  UNL     1      -0.712   2.058   0.059  1.00  0.00           H  
HETATM   17  H7  UNL     1       1.794   2.103   0.143  1.00  0.00           H  
CONECT    1    2    2    2
CONECT    2    3
CONECT    3    4    4   10
CONECT    4    5   11
CONECT    5    6    6   12
CONECT    6    7    9
CONECT    7    8   13   14
CONECT    8   15
CONECT    9   10   10   16
CONECT   10   17
END
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SMILES for #<Metabolite:0x00005634be92ebd8>

OCC1=CC=C(C=C1)[N+]#N
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INCHI for #<Metabolite:0x00005634be92ebd8>

InChI=1S/C7H7N2O/c8-9-7-3-1-6(5-10)2-4-7/h1-4,10H,5H2/q+1
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Synonyms
ValueSource
4-(Hydroxymethyl)-benzenediazoniumHMDB
4-(Hydroxymethyl)benzenediazonium ionHMDB
4-(Hydroxymethyl)benzenediazonium sulfateHMDB
4-(Hydroxymethyl)benzenediazonium sulphateHMDB
4-(Hydroxymethyl)benzenediazonium tetrafluoroborateHMDB
4-HmbdiHMDB
4-(Hydroxymethyl)benzenediazonium ion, tetrafluoroborate (1-)HMDB
Molecular FormulaC7H7N2O
Average Mass135.1433
Monoisotopic Mass135.055837856
IUPAC Name4-(hydroxymethyl)benzene-1-diazonium
Traditional Name4-(hydroxymethyl)benzenediazonium
CAS Registry NumberNot Available
SMILES
OCC1=CC=C(C=C1)[N+]#N
InChI Identifier
InChI=1S/C7H7N2O/c8-9-7-3-1-6(5-10)2-4-7/h1-4,10H,5H2/q+1
InChI KeyBTKRSPXVXZNYGV-UHFFFAOYSA-N