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Showing metabocard for betaine aldehyde hydrate (HMDB0304272)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 08:31:36 UTC
Update Date2021-09-24 08:31:36 UTC
HMDB IDHMDB0304272
Secondary Accession NumbersNone
Metabolite Identification
Common Namebetaine aldehyde hydrate
DescriptionBetaine aldehyde hydrate, also known as glycine betaine aldehyde hydric acid, is a member of the class of compounds known as cholines. Cholines are organic compounds containing a N,N,N-trimethylethanolammonium cation. Betaine aldehyde hydrate is soluble (in water) and a very weakly acidic compound (based on its pKa). Betaine aldehyde hydrate can be found in a number of food items such as wax apple, winter squash, cabbage, and common oregano, which makes betaine aldehyde hydrate a potential biomarker for the consumption of these food products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304272 (betaine aldehyde hydrate)


  Mrv1652303082008122D          

  8  7  0  0  0  0            999 V2000
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.8250    0.0000 O   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  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
M  CHG  1   2   1
M  END
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3D MOL for HMDB0304272 (betaine aldehyde hydrate)

HMDB0304272
     RDKit          3D
betaine aldehyde hydrate
 22 21  0  0  0  0  0  0  0  0999 V2000
   -0.8552    1.3618   -0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6625   -0.0216    0.0369 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.9257   -0.7864   -1.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7090   -0.4053    1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5852   -0.3350    0.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7896   -0.0369   -0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8586    1.3068   -0.4953 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9203   -0.3077    0.6250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3454    1.7249   -1.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6505    2.0051    0.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9571    1.5138   -0.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2806   -0.4542   -1.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8353   -1.8729   -0.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9789   -0.5307   -1.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3476    0.0047    1.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6545   -1.4981    1.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6829    0.0029    0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6633    0.2203    1.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5722   -1.4164    0.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8793   -0.6856   -1.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7129    1.4722   -0.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9039   -1.2615    0.8586 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  1  0
  6  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
M  CHG  1   2   1
M  END
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3D SDF for HMDB0304272 (betaine aldehyde hydrate)


  Mrv1652303082008122D          

  8  7  0  0  0  0            999 V2000
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.8250    0.0000 O   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  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_ID>
HMDB0304272

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H14NO2/c1-6(2,3)4-5(7)8/h5,7-8H,4H2,1-3H3/q+1

> <INCHI_KEY>
HEHORKLRCFPRON-UHFFFAOYSA-N

> <FORMULA>
C5H14NO2

> <MOLECULAR_WEIGHT>
120.171

> <EXACT_MASS>
120.101905115

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
13.21960654678261

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2,2-dihydroxyethyl)trimethylazanium

> <ALOGPS_LOGP>
-2.96

> <JCHEM_LOGP>
-5.026493104471745

> <ALOGPS_LOGS>
-0.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.728299203166792

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.687216656189939

> <JCHEM_PKA_STRONGEST_BASIC>
-4.553540914479094

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
43.22389999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.66e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2,2-dihydroxyethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0304272 (betaine aldehyde hydrate)

HMDB0304272
     RDKit          3D
betaine aldehyde hydrate
 22 21  0  0  0  0  0  0  0  0999 V2000
   -0.8552    1.3618   -0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6625   -0.0216    0.0369 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.9257   -0.7864   -1.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7090   -0.4053    1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5852   -0.3350    0.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7896   -0.0369   -0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8586    1.3068   -0.4953 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9203   -0.3077    0.6250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3454    1.7249   -1.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6505    2.0051    0.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9571    1.5138   -0.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2806   -0.4542   -1.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8353   -1.8729   -0.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9789   -0.5307   -1.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3476    0.0047    1.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6545   -1.4981    1.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6829    0.0029    0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6633    0.2203    1.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5722   -1.4164    0.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8793   -0.6856   -1.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7129    1.4722   -0.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9039   -1.2615    0.8586 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  1  0
  6  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
M  CHG  1   2   1
M  END
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PDB for HMDB0304272 (betaine aldehyde hydrate)

HEADER    PROTEIN                                 08-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-MAR-20         0                                  
HETATM    1  C   UNK     0       1.540  -1.540   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       1.540   0.000   0.000  0.00  0.00           N+1
HETATM    3  C   UNK     0       3.080   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.874   2.310   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.874   3.850   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       4.207   1.540   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    8                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    2                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0304272 (betaine aldehyde hydrate)

COMPND    HMDB0304272
HETATM    1  C1  UNL     1      -0.855   1.362  -0.256  1.00  0.00           C  
HETATM    2  N1  UNL     1      -0.663  -0.022   0.037  1.00  0.00           N1+
HETATM    3  C2  UNL     1      -0.926  -0.786  -1.162  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.709  -0.405   1.000  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.585  -0.335   0.650  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.790  -0.037  -0.178  1.00  0.00           C  
HETATM    7  O1  UNL     1       1.859   1.307  -0.495  1.00  0.00           O  
HETATM    8  O2  UNL     1       2.920  -0.308   0.625  1.00  0.00           O  
HETATM    9  H1  UNL     1      -0.345   1.725  -1.157  1.00  0.00           H  
HETATM   10  H2  UNL     1      -0.650   2.005   0.642  1.00  0.00           H  
HETATM   11  H3  UNL     1      -1.957   1.514  -0.451  1.00  0.00           H  
HETATM   12  H4  UNL     1      -0.281  -0.454  -1.998  1.00  0.00           H  
HETATM   13  H5  UNL     1      -0.835  -1.873  -0.949  1.00  0.00           H  
HETATM   14  H6  UNL     1      -1.979  -0.531  -1.464  1.00  0.00           H  
HETATM   15  H7  UNL     1      -1.348   0.005   1.980  1.00  0.00           H  
HETATM   16  H8  UNL     1      -1.654  -1.498   1.074  1.00  0.00           H  
HETATM   17  H9  UNL     1      -2.683   0.003   0.737  1.00  0.00           H  
HETATM   18  H10 UNL     1       0.663   0.220   1.596  1.00  0.00           H  
HETATM   19  H11 UNL     1       0.572  -1.416   0.918  1.00  0.00           H  
HETATM   20  H12 UNL     1       1.879  -0.686  -1.066  1.00  0.00           H  
HETATM   21  H13 UNL     1       2.713   1.472  -0.941  1.00  0.00           H  
HETATM   22  H14 UNL     1       2.904  -1.261   0.859  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3    4    5
CONECT    3   12   13   14
CONECT    4   15   16   17
CONECT    5    6   18   19
CONECT    6    7    8   20
CONECT    7   21
CONECT    8   22
END
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SMILES for HMDB0304272 (betaine aldehyde hydrate)

C[N+](C)(C)CC(O)O
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INCHI for HMDB0304272 (betaine aldehyde hydrate)

InChI=1S/C5H14NO2/c1-6(2,3)4-5(7)8/h5,7-8H,4H2,1-3H3/q+1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Glycine betaine aldehyde hydrateChEBI
Glycine betaine aldehyde hydric acidGenerator
Betaine aldehyde hydric acidGenerator
Chemical FormulaC5H14NO2
Average Molecular Weight120.171
Monoisotopic Molecular Weight120.101905115
IUPAC Name(2,2-dihydroxyethyl)trimethylazanium
Traditional Name(2,2-dihydroxyethyl)trimethylazanium
CAS Registry NumberNot Available
SMILES
C[N+](C)(C)CC(O)O
InChI Identifier
InChI=1S/C5H14NO2/c1-6(2,3)4-5(7)8/h5,7-8H,4H2,1-3H3/q+1
InChI KeyHEHORKLRCFPRON-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cholines. These are organic compounds containing a N,N,N-trimethylethanolammonium cation.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassQuaternary ammonium salts
Direct ParentCholines
Alternative Parents
Substituents
  • Choline
  • Tetraalkylammonium salt
  • Carbonyl hydrate
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organic salt
  • Organooxygen compound
  • Amine
  • Organic cation
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
Process
Naturally occurring process
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
PropertyValueSource
logP-3ALOGPS
logP-5ChemAxon
logS-0.63ALOGPS
pKa (Strongest Acidic)10.69ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity43.22 m³·mol⁻¹ChemAxon
Polarizability13.22 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+124.40232859911
AllCCS[M+H-H2O]+120.44832859911
AllCCS[M+Na]+129.14732859911
AllCCS[M+NH4]+128.08532859911
AllCCS[M-H]-136.63132859911
AllCCS[M+Na-2H]-139.32732859911
AllCCS[M+HCOO]-142.31332859911
DeepCCS[M+H]+124.62930932474
DeepCCS[M-H]-122.24630932474
DeepCCS[M-2H]-158.24530932474
DeepCCS[M+Na]+133.37530932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - betaine aldehyde hydrate 10V, Positive-QTOFsplash10-00di-1900000000-3cde0877a7a5a9b0bf612019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - betaine aldehyde hydrate 20V, Positive-QTOFsplash10-03k9-9600000000-2cd082c017c9b7a0891e2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - betaine aldehyde hydrate 40V, Positive-QTOFsplash10-00di-9100000000-5ca05618264de4fc22ec2019-02-23Wishart LabView Spectrum
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 IDFDB030693
KNApSAcK IDNot Available
Chemspider ID4909131
KEGG Compound IDC07345
BioCyc IDBETAINE-ALDEHYDE-HYDRATE
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID15870
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available