Showing metabocard for Betaine aldehyde (MMDBc0029599)

Plant
Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:33:53 UTC
Update Date2022-08-31 13:58:48 UTC
Metabolite IDMMDBc0029599
Metabolite Identification
Common NameBetaine aldehyde
DescriptionBetaine aldehyde is an intermediate in the metabolism of glycine, serine and threonine. Betaine aldehyde dehydrogenase facilitates the conversion of betaine aldehyde to betaine. (PMID: 12467448 , 7646513 )
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f1240c504c8>


  Mrv1652306222023512D          

  7  6  0  0  0  0            999 V2000
    2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
M  CHG  1   6   1
M  END
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3D MOL for #<Metabolite:0x00007f1240c504c8>

HMDB0001252
     RDKit          3D
Betaine aldehyde
 19 18  0  0  0  0  0  0  0  0999 V2000
   -1.3148   -0.8089   -0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2624   -0.0076   -0.0161 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.4218   -0.2105    1.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5011    1.3587   -0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9904   -0.5008   -0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1612    0.1292    0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2658   -0.2338   -0.2307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2783   -0.2931   -0.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3171   -1.8013   -0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0218   -0.9408   -1.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4634    0.1199    1.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2471    0.4073    2.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3265   -1.2849    1.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1159    1.4215   -1.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1426    1.8115    0.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4114    1.9419   -0.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0316   -1.6037   -0.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9860   -0.3850   -1.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0723    0.8803    0.9200 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
  2  5  1  0
  5  6  1  0
  6  7  2  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  3 11  1  0
  3 12  1  0
  3 13  1  0
  4 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
M  CHG  1   2   1
M  END
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3D SDF for #<Metabolite:0x00007f1240c504c8>


  Mrv1652306222023512D          

  7  6  0  0  0  0            999 V2000
    2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
M  CHG  1   6   1
M  END
> <DATABASE_ID>
MMDBc0029599

> <DATABASE_NAME>
MIME

> <SMILES>
C[N+](C)(C)CC=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H12NO/c1-6(2,3)4-5-7/h5H,4H2,1-3H3/q+1

> <INCHI_KEY>
SXKNCCSPZDCRFD-UHFFFAOYSA-N

> <FORMULA>
C5H12NO

> <MOLECULAR_WEIGHT>
102.1549

> <EXACT_MASS>
102.091889011

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
11.63573187359404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl(2-oxoethyl)azanium

> <ALOGPS_LOGP>
-2.69

> <JCHEM_LOGP>
-4.6528000948050785

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
-8.17672175984932

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
41.0609

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
betaine aldehyde

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f1240c504c8>

HMDB0001252
     RDKit          3D
Betaine aldehyde
 19 18  0  0  0  0  0  0  0  0999 V2000
   -1.3148   -0.8089   -0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2624   -0.0076   -0.0161 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.4218   -0.2105    1.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5011    1.3587   -0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9904   -0.5008   -0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1612    0.1292    0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2658   -0.2338   -0.2307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2783   -0.2931   -0.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3171   -1.8013   -0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0218   -0.9408   -1.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4634    0.1199    1.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2471    0.4073    2.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3265   -1.2849    1.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1159    1.4215   -1.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1426    1.8115    0.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4114    1.9419   -0.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0316   -1.6037   -0.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9860   -0.3850   -1.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0723    0.8803    0.9200 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
  2  5  1  0
  5  6  1  0
  6  7  2  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  3 11  1  0
  3 12  1  0
  3 13  1  0
  4 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
M  CHG  1   2   1
M  END
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PDB for #<Metabolite:0x00007f1240c504c8>

HEADER    PROTEIN                                 22-JUN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUN-20         0                                  
HETATM    1  C   UNK     0       5.390  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.850   0.206   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.850  -2.874   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       3.850  -1.334   0.000  0.00  0.00           N+1
HETATM    7  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    6                                                            
CONECT    3    6                                                            
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    1    2    3    4                                             
CONECT    7    5                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for #<Metabolite:0x00007f1240c504c8>

COMPND    HMDB0001252
HETATM    1  C1  UNL     1      -1.315  -0.809  -0.658  1.00  0.00           C  
HETATM    2  N1  UNL     1      -0.262  -0.008  -0.016  1.00  0.00           N1+
HETATM    3  C2  UNL     1      -0.422  -0.210   1.409  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.501   1.359  -0.393  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.990  -0.501  -0.522  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.161   0.129   0.140  1.00  0.00           C  
HETATM    7  O1  UNL     1       3.266  -0.234  -0.231  1.00  0.00           O  
HETATM    8  H1  UNL     1      -2.278  -0.293  -0.636  1.00  0.00           H  
HETATM    9  H2  UNL     1      -1.317  -1.801  -0.161  1.00  0.00           H  
HETATM   10  H3  UNL     1      -1.022  -0.941  -1.726  1.00  0.00           H  
HETATM   11  H4  UNL     1      -1.463   0.120   1.655  1.00  0.00           H  
HETATM   12  H5  UNL     1       0.247   0.407   2.019  1.00  0.00           H  
HETATM   13  H6  UNL     1      -0.326  -1.285   1.617  1.00  0.00           H  
HETATM   14  H7  UNL     1      -1.116   1.421  -1.333  1.00  0.00           H  
HETATM   15  H8  UNL     1      -1.143   1.812   0.402  1.00  0.00           H  
HETATM   16  H9  UNL     1       0.411   1.942  -0.550  1.00  0.00           H  
HETATM   17  H10 UNL     1       1.032  -1.604  -0.326  1.00  0.00           H  
HETATM   18  H11 UNL     1       0.986  -0.385  -1.612  1.00  0.00           H  
HETATM   19  H12 UNL     1       2.072   0.880   0.920  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3    4    5
CONECT    3   11   12   13
CONECT    4   14   15   16
CONECT    5    6   17   18
CONECT    6    7    7   19
END
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SMILES for #<Metabolite:0x00007f1240c504c8>

C[N+](C)(C)CC=O
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INCHI for #<Metabolite:0x00007f1240c504c8>

InChI=1S/C5H12NO/c1-6(2,3)4-5-7/h5H,4H2,1-3H3/q+1
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Synonyms
ValueSource
Glycine betaine aldehydeChEBI
(Formylmethyl)trimethyl-ammoniumHMDB
(Formylmethyl)trimethylammoniumHMDB
BTLHMDB
N,N,N-Trimethyl-2-oxo ethanaminiumHMDB
N,N,N-Trimethyl-2-oxo-ethanaminiumHMDB
Trimethyl(formylmethyl)ammoniumHMDB
Betaine aldehydeHMDB
N,N,N-Trimethyl-2-oxoethanaminiumHMDB
Molecular FormulaC5H12NO
Average Mass102.1549
Monoisotopic Mass102.091889011
IUPAC Nametrimethyl(2-oxoethyl)azanium
Traditional Namebetaine aldehyde
CAS Registry Number7418-61-3
SMILES
C[N+](C)(C)CC=O
InChI Identifier
InChI=1S/C5H12NO/c1-6(2,3)4-5-7/h5H,4H2,1-3H3/q+1
InChI KeySXKNCCSPZDCRFD-UHFFFAOYSA-N