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Showing metabocard for N,N-dimethylindoliumolate (HMDB0060063)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-05-09 20:51:53 UTC
Update Date2023-02-21 17:29:41 UTC
HMDB IDHMDB0060063
Secondary Accession Numbers
  • HMDB60063
Metabolite Identification
Common NameN,N-dimethylindoliumolate
DescriptionN,N-dimethylindoliumolate belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. N,N-dimethylindoliumolate is an extremely weak basic (essentially neutral) compound (based on its pKa). These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0060063 (N,N-dimethylindoliumolate)

  Mrv0541 05091313512D          

 13 14  0  0  0  0            999 V2000
    0.4243   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4743   -2.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  7  3  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  4  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
M  CHG  2  11   1  13  -1
M  END
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3D MOL for HMDB0060063 (N,N-dimethylindoliumolate)

HMDB0060063
     RDKit          3D
N,N-dimethylindoliumolate
 24 25  0  0  0  0  0  0  0  0999 V2000
   -1.8361   -0.5325   -1.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3523   -0.1243   -0.1974 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.9582    1.1508    0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6749   -1.0468    0.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5881   -1.4105    1.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5383   -0.7090    0.8477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9152   -0.7312    1.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7387    0.0712    0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0960    0.0856    0.6345 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2315    0.8595   -0.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1143    1.6523   -1.3611 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.8983    0.8850   -0.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0277    0.0698   -0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6908   -1.2279   -1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0222   -0.9955   -2.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2774    0.3630   -1.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0535    1.1422    0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8225    1.2823    1.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4661    2.0073   -0.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7106   -1.4141    1.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5554   -2.1296    2.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2562   -1.3627    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7554    0.6366    0.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4365    1.4784   -1.6886 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13  2  1  0
 13  6  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  7 22  1  0
  9 23  1  0
 12 24  1  0
M  CHG  2   2   1  11  -1
M  END
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3D SDF for HMDB0060063 (N,N-dimethylindoliumolate)

  Mrv0541 05091313512D          

 13 14  0  0  0  0            999 V2000
    0.4243   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4743   -2.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  7  3  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  4  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
M  CHG  2  11   1  13  -1
M  END
> <DATABASE_ID>
HMDB0060063

> <DATABASE_NAME>
hmdb

> <SMILES>
C[N+]1(C)C=CC2=CC(O)=C([O-])C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C10H11NO2/c1-11(2)4-3-7-5-9(12)10(13)6-8(7)11/h3-6H,1-2H3,(H-,12,13)

> <INCHI_KEY>
AVORYUIJMLOMPW-UHFFFAOYSA-N

> <FORMULA>
C10H11NO2

> <MOLECULAR_WEIGHT>
177.1998

> <EXACT_MASS>
177.078978601

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
18.511602671471415

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-1,1-dimethyl-1H-indol-1-ium-6-olate

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
-2.439613052805079

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.919245247728975

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.483219714852211

> <JCHEM_PKA_STRONGEST_BASIC>
-6.342497446825093

> <JCHEM_POLAR_SURFACE_AREA>
43.29

> <JCHEM_REFRACTIVITY>
73.59410000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-1,1-dimethylindol-1-ium-6-olate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0060063 (N,N-dimethylindoliumolate)

HMDB0060063
     RDKit          3D
N,N-dimethylindoliumolate
 24 25  0  0  0  0  0  0  0  0999 V2000
   -1.8361   -0.5325   -1.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3523   -0.1243   -0.1974 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.9582    1.1508    0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6749   -1.0468    0.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5881   -1.4105    1.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5383   -0.7090    0.8477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9152   -0.7312    1.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7387    0.0712    0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0960    0.0856    0.6345 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2315    0.8595   -0.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1143    1.6523   -1.3611 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.8983    0.8850   -0.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0277    0.0698   -0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6908   -1.2279   -1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0222   -0.9955   -2.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2774    0.3630   -1.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0535    1.1422    0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8225    1.2823    1.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4661    2.0073   -0.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7106   -1.4141    1.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5554   -2.1296    2.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2562   -1.3627    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7554    0.6366    0.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4365    1.4784   -1.6886 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13  2  1  0
 13  6  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  7 22  1  0
  9 23  1  0
 12 24  1  0
M  CHG  2   2   1  11  -1
M  END
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PDB for HMDB0060063 (N,N-dimethylindoliumolate)

HEADER    PROTEIN                                 09-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-MAY-13         0                                  
HETATM    1  C   UNK     0       0.792  -3.319   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.752  -3.956   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       2.126  -2.549   0.000  0.00  0.00           N+1
HETATM   12  O   UNK     0       7.591   0.237   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       7.591  -2.843   0.000  0.00  0.00           O-1
CONECT    1   11                                                            
CONECT    2   11                                                            
CONECT    3    4    7                                                       
CONECT    4    3   11                                                       
CONECT    5    7    9                                                       
CONECT    6    8   10                                                       
CONECT    7    3    5    8                                                  
CONECT    8    6    7   11                                                  
CONECT    9    5   10   12                                                  
CONECT   10    6    9   13                                                  
CONECT   11    1    2    4    8                                             
CONECT   12    9                                                            
CONECT   13   10                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END
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3D PDB for HMDB0060063 (N,N-dimethylindoliumolate)

COMPND    HMDB0060063
HETATM    1  C1  UNL     1      -1.836  -0.533  -1.503  1.00  0.00           C  
HETATM    2  N1  UNL     1      -1.352  -0.124  -0.197  1.00  0.00           N1+
HETATM    3  C2  UNL     1      -1.958   1.151   0.196  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.675  -1.047   0.800  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.588  -1.410   1.433  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.538  -0.709   0.848  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.915  -0.731   1.145  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.739   0.071   0.384  1.00  0.00           C  
HETATM    9  O1  UNL     1       4.096   0.086   0.635  1.00  0.00           O  
HETATM   10  C8  UNL     1       2.232   0.859  -0.623  1.00  0.00           C  
HETATM   11  O2  UNL     1       3.114   1.652  -1.361  1.00  0.00           O1-
HETATM   12  C9  UNL     1       0.898   0.885  -0.915  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.028   0.070  -0.149  1.00  0.00           C  
HETATM   14  H1  UNL     1      -2.691  -1.228  -1.315  1.00  0.00           H  
HETATM   15  H2  UNL     1      -1.022  -0.995  -2.061  1.00  0.00           H  
HETATM   16  H3  UNL     1      -2.277   0.363  -1.988  1.00  0.00           H  
HETATM   17  H4  UNL     1      -3.053   1.142   0.021  1.00  0.00           H  
HETATM   18  H5  UNL     1      -1.822   1.282   1.295  1.00  0.00           H  
HETATM   19  H6  UNL     1      -1.466   2.007  -0.308  1.00  0.00           H  
HETATM   20  H7  UNL     1      -2.711  -1.414   1.019  1.00  0.00           H  
HETATM   21  H8  UNL     1      -0.555  -2.130   2.266  1.00  0.00           H  
HETATM   22  H9  UNL     1       2.256  -1.363   1.938  1.00  0.00           H  
HETATM   23  H10 UNL     1       4.755   0.637   0.131  1.00  0.00           H  
HETATM   24  H11 UNL     1       0.437   1.478  -1.689  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    4   13
CONECT    3   17   18   19
CONECT    4    5    5   20
CONECT    5    6   21
CONECT    6    7    7   13
CONECT    7    8   22
CONECT    8    9   10   10
CONECT    9   23
CONECT   10   11   12
CONECT   12   13   13   24
END
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SMILES for HMDB0060063 (N,N-dimethylindoliumolate)

C[N+]1(C)C=CC2=CC(O)=C([O-])C=C12
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INCHI for HMDB0060063 (N,N-dimethylindoliumolate)

InChI=1S/C10H11NO2/c1-11(2)4-3-7-5-9(12)10(13)6-8(7)11/h3-6H,1-2H3,(H-,12,13)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
N,N-Dimethylindoliumolic acidGenerator
Chemical FormulaC10H11NO2
Average Molecular Weight177.1998
Monoisotopic Molecular Weight177.078978601
IUPAC Name5-hydroxy-1,1-dimethyl-1H-indol-1-ium-6-olate
Traditional Name5-hydroxy-1,1-dimethylindol-1-ium-6-olate
CAS Registry NumberNot Available
SMILES
C[N+]1(C)C=CC2=CC(O)=C([O-])C=C12
InChI Identifier
InChI=1S/C10H11NO2/c1-11(2)4-3-7-5-9(12)10(13)6-8(7)11/h3-6H,1-2H3,(H-,12,13)
InChI KeyAVORYUIJMLOMPW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassNot Available
Direct ParentIndoles and derivatives
Alternative Parents
Substituents
  • Indole or derivatives
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenoxide
  • Benzenoid
  • Quaternary ammonium salt
  • Azacycle
  • Amine
  • Hydrocarbon derivative
  • Organic salt
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131769812
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDCE6317
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Thiele I, Swainston N, Fleming RM, Hoppe A, Sahoo S, Aurich MK, Haraldsdottir H, Mo ML, Rolfsson O, Stobbe MD, Thorleifsson SG, Agren R, Bolling C, Bordel S, Chavali AK, Dobson P, Dunn WB, Endler L, Hala D, Hucka M, Hull D, Jameson D, Jamshidi N, Jonsson JJ, Juty N, Keating S, Nookaew I, Le Novere N, Malys N, Mazein A, Papin JA, Price ND, Selkov E Sr, Sigurdsson MI, Simeonidis E, Sonnenschein N, Smallbone K, Sorokin A, van Beek JH, Weichart D, Goryanin I, Nielsen J, Westerhoff HV, Kell DB, Mendes P, Palsson BO: A community-driven global reconstruction of human metabolism. Nat Biotechnol. 2013 May;31(5):419-25. doi: 10.1038/nbt.2488. Epub 2013 Mar 3. [PubMed:23455439 ]