Showing metabocard for Trimethylamine (MMDBc0000168)

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Record Information
Version1.0
StatusDetected and Quantified
Creation Date2020-10-27 23:38:22 UTC
Update Date2024-09-29 06:39:10 UTC
Metabolite IDMMDBc0000168
Metabolite Identification
Common NameTrimethylamine
Description
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fd5f9f9cd48>

Trimethylamine Oxide.mol
  Mrv1652305271900312D          

  4  3  0  0  0  0            999 V2000
   -0.2062    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fd5f9f9cd48>

HMDB0000906
     RDKit          3D
Trimethylamine
 13 12  0  0  0  0  0  0  0  0999 V2000
   -0.8222   -1.0742    0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0463   -0.0736   -0.3039 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5746    1.2525   -0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3656   -0.1719   -0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7202   -0.7169    0.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1910   -1.8062   -0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2423   -1.7034    1.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1727    1.9418    0.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6521    1.6221   -1.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5680    1.3368    0.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6490   -1.2160    0.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7782    0.5078    0.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8513    0.1012   -1.0875 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
  1  5  1  0
  1  6  1  0
  1  7  1  0
  3  8  1  0
  3  9  1  0
  3 10  1  0
  4 11  1  0
  4 12  1  0
  4 13  1  0
M  END
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3D SDF for #<Metabolite:0x00007fd5f9f9cd48>

Trimethylamine Oxide.mol
  Mrv1652305271900312D          

  4  3  0  0  0  0            999 V2000
   -0.2062    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000168

> <DATABASE_NAME>
MIME

> <SMILES>
CN(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C3H9N/c1-4(2)3/h1-3H3

> <INCHI_KEY>
GETQZCLCWQTVFV-UHFFFAOYSA-N

> <FORMULA>
C3H9N

> <MOLECULAR_WEIGHT>
59.1103

> <EXACT_MASS>
59.073499293

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
7.638513658561092

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethylamine

> <ALOGPS_LOGP>
-0.14

> <JCHEM_LOGP>
0.19016946566666637

> <ALOGPS_LOGS>
1.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.57376321286538

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
19.9881

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.54e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimethylamine

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007fd5f9f9cd48>

HMDB0000906
     RDKit          3D
Trimethylamine
 13 12  0  0  0  0  0  0  0  0999 V2000
   -0.8222   -1.0742    0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0463   -0.0736   -0.3039 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5746    1.2525   -0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3656   -0.1719   -0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7202   -0.7169    0.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1910   -1.8062   -0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2423   -1.7034    1.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1727    1.9418    0.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6521    1.6221   -1.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5680    1.3368    0.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6490   -1.2160    0.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7782    0.5078    0.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8513    0.1012   -1.0875 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
  1  5  1  0
  1  6  1  0
  1  7  1  0
  3  8  1  0
  3  9  1  0
  3 10  1  0
  4 11  1  0
  4 12  1  0
  4 13  1  0
M  END
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PDB for #<Metabolite:0x00007fd5f9f9cd48>

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Trimethylamine Oxide.mol                          
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  N   UNK     0      -0.385   0.000   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -1.155  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.155   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.155   0.000   0.000  0.00  0.00           C+0
CONECT    1    2    3    4                                                  
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    1                                                            
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END
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3D PDB for #<Metabolite:0x00007fd5f9f9cd48>

COMPND    HMDB0000906
HETATM    1  C1  UNL     1      -0.822  -1.074   0.341  1.00  0.00           C  
HETATM    2  N1  UNL     1      -0.046  -0.074  -0.304  1.00  0.00           N  
HETATM    3  C2  UNL     1      -0.575   1.252  -0.236  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.366  -0.172  -0.114  1.00  0.00           C  
HETATM    5  H1  UNL     1      -1.720  -0.717   0.864  1.00  0.00           H  
HETATM    6  H2  UNL     1      -1.191  -1.806  -0.429  1.00  0.00           H  
HETATM    7  H3  UNL     1      -0.242  -1.703   1.069  1.00  0.00           H  
HETATM    8  H4  UNL     1       0.173   1.942   0.237  1.00  0.00           H  
HETATM    9  H5  UNL     1      -0.652   1.622  -1.299  1.00  0.00           H  
HETATM   10  H6  UNL     1      -1.568   1.337   0.221  1.00  0.00           H  
HETATM   11  H7  UNL     1       1.649  -1.216   0.087  1.00  0.00           H  
HETATM   12  H8  UNL     1       1.778   0.508   0.652  1.00  0.00           H  
HETATM   13  H9  UNL     1       1.851   0.101  -1.087  1.00  0.00           H  
CONECT    1    2    5    6    7
CONECT    2    3    4
CONECT    3    8    9   10
CONECT    4   11   12   13
END
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SMILES for #<Metabolite:0x00007fd5f9f9cd48>

CN(C)C
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INCHI for #<Metabolite:0x00007fd5f9f9cd48>

InChI=1S/C3H9N/c1-4(2)3/h1-3H3
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Synonyms
ValueSource
(CH3)3NChEBI
N(CH3)3ChEBI
N,N,N-TrimethylamineChEBI
N,N-DimethylmethanamineChEBI
NMe3ChEBI
TMAChEBI
TridimethylaminomethaneChEBI
TrimethylaminChEBI
DimethylmethaneamineHMDB
N,N-Dimethyl-methanamineHMDB
N-TrimethylamineHMDB
Trimethylamine anhydrousHMDB
Trimethylamine aqueous solutionHMDB
HI OF trimethylamineHMDB
HCL OF TrimethylamineHMDB
HBR OF TrimethylamineHMDB
Molecular FormulaC3H9N
Average Mass59.1103
Monoisotopic Mass59.073499293
IUPAC Nametrimethylamine
Traditional Nametrimethylamine
CAS Registry Number75-50-3
SMILES
CN(C)C
InChI Identifier
InChI=1S/C3H9N/c1-4(2)3/h1-3H3
InChI KeyGETQZCLCWQTVFV-UHFFFAOYSA-N