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Showing metabocard for Proline betaine (HMDB0004827)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2006-08-24 14:41:17 UTC
Update Date2023-02-21 17:17:05 UTC
HMDB IDHMDB0004827
Secondary Accession Numbers
  • HMDB04827
Metabolite Identification
Common NameProline betaine
DescriptionProline betaine, also known as stachydrine, belongs to the class of organic compounds known as proline and derivatives. Proline and derivatives are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Proline betaine exists in all living organisms, ranging from bacteria to humans. Proline betaine is found, on average, in the highest concentration within capers (Capparis spinosa). Proline betaine has also been detected, but not quantified in, several different foods, such as soy beans (Glycine max), crosnes (Stachys affinis), domestic pigs (Sus scrofa domestica), limes (Citrus aurantiifolia), and triticales (X Triticosecale rimpaui). This could make proline betaine a potential biomarker for the consumption of these foods. Proline betaine is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Proline betaine.
Structure
Data?1676999825
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0004827 (Proline betaine)


  Mrv1652309121709222D          

 10 10  0  0  1  0            999 V2000
    0.0157    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974    0.3323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    1.6913    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1198    1.7274    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
M  CHG  2   2   1   9  -1
M  END
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3D MOL for HMDB0004827 (Proline betaine)

HMDB0004827
     RDKit          3D
Proline betaine
 23 23  0  0  0  0  0  0  0  0999 V2000
   -1.4735    0.5232    1.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5708    0.1635    0.1513 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.9665    0.7333   -1.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6455   -1.2998    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5994   -1.6346   -0.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6172   -0.6865   -0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7804    0.3567    0.5328 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3273    1.6941    0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8264    2.6134   -0.3634 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5265    1.9944    0.9629 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.1698   -0.0223    2.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4650    1.6234    1.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5068    0.2500    0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9056    0.1927   -1.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2396    0.5733   -1.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2566    1.7997   -1.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5548   -1.6187   -0.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5505   -1.7266    1.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8511   -2.6892   -0.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4745   -1.4549   -1.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1901   -0.2366   -1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500   -1.2714    0.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8623    0.1229    1.6306 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7  2  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  1
M  CHG  2   2   1  10  -1
M  END
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3D SDF for HMDB0004827 (Proline betaine)


  Mrv1652309121709222D          

 10 10  0  0  1  0            999 V2000
    0.0157    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974    0.3323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    1.6913    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1198    1.7274    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
M  CHG  2   2   1   9  -1
M  END
> <DATABASE_ID>
HMDB0004827

> <DATABASE_NAME>
hmdb

> <SMILES>
C[N+]1(C)CCC[C@H]1C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/t6-/m0/s1

> <INCHI_KEY>
CMUNUTVVOOHQPW-LURJTMIESA-N

> <FORMULA>
C7H13NO2

> <MOLECULAR_WEIGHT>
143.1836

> <EXACT_MASS>
143.094628665

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
15.05016181177956

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1,1-dimethylpyrrolidin-1-ium-2-carboxylate

> <ALOGPS_LOGP>
-2.24

> <JCHEM_LOGP>
-3.8764300881384117

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.258526077274334

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
60.10970000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
stachydrine

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0004827 (Proline betaine)

HMDB0004827
     RDKit          3D
Proline betaine
 23 23  0  0  0  0  0  0  0  0999 V2000
   -1.4735    0.5232    1.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5708    0.1635    0.1513 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.9665    0.7333   -1.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6455   -1.2998    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5994   -1.6346   -0.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6172   -0.6865   -0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7804    0.3567    0.5328 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3273    1.6941    0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8264    2.6134   -0.3634 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5265    1.9944    0.9629 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.1698   -0.0223    2.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4650    1.6234    1.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5068    0.2500    0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9056    0.1927   -1.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2396    0.5733   -1.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2566    1.7997   -1.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5548   -1.6187   -0.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5505   -1.7266    1.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8511   -2.6892   -0.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4745   -1.4549   -1.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1901   -0.2366   -1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500   -1.2714    0.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8623    0.1229    1.6306 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7  2  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  1
M  CHG  2   2   1  10  -1
M  END
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PDB for HMDB0004827 (Proline betaine)

HEADER    PROTEIN                                 12-SEP-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-17         0                                  
HETATM    1  C   UNK     0       0.029   3.224   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       1.060   2.080   0.000  0.00  0.00           N+1
HETATM    3  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.651   1.651   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.795   0.620   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -1.971   3.157   0.000  0.00  0.00           O-1
HETATM   10  C   UNK     0       2.090   3.224   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6   10                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    2    7                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    2                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0004827 (Proline betaine)

COMPND    HMDB0004827
HETATM    1  C1  UNL     1      -1.474   0.523   1.209  1.00  0.00           C  
HETATM    2  N1  UNL     1      -0.571   0.163   0.151  1.00  0.00           N1+
HETATM    3  C2  UNL     1      -0.967   0.733  -1.092  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.646  -1.300   0.015  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.599  -1.635  -0.760  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.617  -0.687  -0.174  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.780   0.357   0.533  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.327   1.694   0.329  1.00  0.00           C  
HETATM    9  O1  UNL     1       0.826   2.613  -0.363  1.00  0.00           O  
HETATM   10  O2  UNL     1       2.526   1.994   0.963  1.00  0.00           O1-
HETATM   11  H1  UNL     1      -1.170  -0.022   2.120  1.00  0.00           H  
HETATM   12  H2  UNL     1      -1.465   1.623   1.350  1.00  0.00           H  
HETATM   13  H3  UNL     1      -2.507   0.250   0.871  1.00  0.00           H  
HETATM   14  H4  UNL     1      -1.906   0.193  -1.414  1.00  0.00           H  
HETATM   15  H5  UNL     1      -0.240   0.573  -1.894  1.00  0.00           H  
HETATM   16  H6  UNL     1      -1.257   1.800  -1.044  1.00  0.00           H  
HETATM   17  H7  UNL     1      -1.555  -1.619  -0.501  1.00  0.00           H  
HETATM   18  H8  UNL     1      -0.550  -1.727   1.030  1.00  0.00           H  
HETATM   19  H9  UNL     1       0.851  -2.689  -0.608  1.00  0.00           H  
HETATM   20  H10 UNL     1       0.474  -1.455  -1.854  1.00  0.00           H  
HETATM   21  H11 UNL     1       2.190  -0.237  -1.015  1.00  0.00           H  
HETATM   22  H12 UNL     1       2.250  -1.271   0.518  1.00  0.00           H  
HETATM   23  H13 UNL     1       0.862   0.123   1.631  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    4    7
CONECT    3   14   15   16
CONECT    4    5   17   18
CONECT    5    6   19   20
CONECT    6    7   21   22
CONECT    7    8   23
CONECT    8    9    9   10
END
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SMILES for HMDB0004827 (Proline betaine)

C[N+]1(C)CCC[C@H]1C([O-])=O
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INCHI for HMDB0004827 (Proline betaine)

InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/t6-/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(S)-2-Carboxylato-1,1-dimethylpyrrolidiniumChEBI
N,N-Dimethyl-L-prolineChEBI
StachydrineChEBI
L-Proline betaineKegg
(2S)-2-Carboxy-1,1-dimethylpyrrolidiniumHMDB
(S)-2-Carboxy-1,1-dimethylpyrrolidiniumHMDB
HomostachydrineHMDB
Prestwick-08g03HMDB
DimethylprolineMeSH, HMDB
Stachydrine chlorideMeSH, HMDB
Stachydrine chloride, (S)-isomerMeSH, HMDB
Stachydrine, (+-)-isomerMeSH, HMDB
Proline betaineChEBI
Chemical FormulaC7H13NO2
Average Molecular Weight143.1836
Monoisotopic Molecular Weight143.094628665
IUPAC Name(2S)-1,1-dimethylpyrrolidin-1-ium-2-carboxylate
Traditional Namestachydrine
CAS Registry Number471-87-4
SMILES
C[N+]1(C)CCC[C@H]1C([O-])=O
InChI Identifier
InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/t6-/m0/s1
InChI KeyCMUNUTVVOOHQPW-LURJTMIESA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as proline and derivatives. Proline and derivatives are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentProline and derivatives
Alternative Parents
Substituents
  • Proline or derivatives
  • Alpha-amino acid
  • L-alpha-amino acid
  • Pyrrolidine carboxylic acid
  • Pyrrolidine carboxylic acid or derivatives
  • N-alkylpyrrolidine
  • Tetraalkylammonium salt
  • Pyrrolidine
  • Quaternary ammonium salt
  • Carboxylic acid salt
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Organoheterocyclic compound
  • Organic oxide
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Amine
  • Carbonyl group
  • Organic salt
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological roleIndustrial application
Physical Properties
StateSolid
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
Water Solubility0.67 g/LALOGPS
logP-2.2ALOGPS
logP-3.9ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)2.26ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area40.13 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity60.11 m³·mol⁻¹ChemAxon
Polarizability15.05 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+126.23230932474
DeepCCS[M-H]-122.94430932474
DeepCCS[M-2H]-159.86230932474
DeepCCS[M+Na]+134.9130932474
AllCCS[M+H]+127.232859911
AllCCS[M+H-H2O]+122.832859911
AllCCS[M+NH4]+131.332859911
AllCCS[M+Na]+132.532859911
AllCCS[M-H]-136.732859911
AllCCS[M+Na-2H]-138.232859911
AllCCS[M+HCOO]-139.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Proline betaineC[N+]1(C)CCC[C@H]1C([O-])=O1608.2Standard polar33892256
Proline betaineC[N+]1(C)CCC[C@H]1C([O-])=O955.2Standard non polar33892256
Proline betaineC[N+]1(C)CCC[C@H]1C([O-])=O1098.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Proline betaine GC-MS (Non-derivatized) - 70eV, Positivesplash10-002e-9000000000-36bbb91342358293711a2017-07-27Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Proline betaine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Proline betaine 10V, Negative-QTOFsplash10-0bt9-9200000000-395432f0cf8795dd4cf72021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Proline betaine 10V, Positive-QTOFsplash10-0006-0900000000-ea4782d2282bc28329c02017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Proline betaine 20V, Positive-QTOFsplash10-0007-4900000000-75a3b0df6adc0100b9fe2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Proline betaine 40V, Positive-QTOFsplash10-0aou-9000000000-5df24b6079668b584f792017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Proline betaine 10V, Negative-QTOFsplash10-0006-0900000000-34921bec4b2fad07f5052017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Proline betaine 20V, Negative-QTOFsplash10-0006-3900000000-da3a14fcb5a4909b775e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Proline betaine 40V, Negative-QTOFsplash10-000f-9000000000-7b04a861eee46ac86b662017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Proline betaine 10V, Positive-QTOFsplash10-0002-9500000000-135bbe696520934e172e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Proline betaine 20V, Positive-QTOFsplash10-0002-9100000000-6d9ce7552b62c3e5d66c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Proline betaine 40V, Positive-QTOFsplash10-059w-9100000000-1648e60acdd97fc80a9d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Proline betaine 10V, Negative-QTOFsplash10-0006-0900000000-bf6e206b443f53ef90b52021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Proline betaine 20V, Negative-QTOFsplash10-0006-0900000000-bf6e206b443f53ef90b52021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Proline betaine 40V, Negative-QTOFsplash10-0006-9200000000-94164ee813c486cb0b962021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Feces
  • Saliva
  • Urine
Tissue Locations
  • Placenta
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified10.0 (0.0-50.00) uMAdult (>18 years old)BothNormal details
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Female
Normal		 details
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Female
Normal		 details
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected and Quantified2.3 (0.8-4.0) umol/mmol creatinineAdult (>18 years old)Both
Normal		 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
UrineDetected and Quantified12.7 (1.645-23.7) umol/mmol creatinineAdult (>18 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal adenoma 		details
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal adenoma 		details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothColorectal Cancer details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer		 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal adenoma 		details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal adenoma 		details
Associated Disorders and Diseases
Disease References
Colorectal cancer
  1. Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ]
  2. Sinha R, Ahn J, Sampson JN, Shi J, Yu G, Xiong X, Hayes RB, Goedert JJ: Fecal Microbiota, Fecal Metabolome, and Colorectal Cancer Interrelations. PLoS One. 2016 Mar 25;11(3):e0152126. doi: 10.1371/journal.pone.0152126. eCollection 2016. [PubMed:27015276 ]
  3. Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]
Associated OMIM IDs
DrugBank IDDB04284
Phenol Explorer Compound IDNot Available
FooDB IDFDB000463
KNApSAcK IDC00002074
Chemspider ID103115
KEGG Compound IDC10172
BioCyc IDCPD-821
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID7089
PubChem Compound115244
PDB IDNot Available
ChEBI ID35280
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 References
  1. Chambers ST, Kunin CM: Isolation of glycine betaine and proline betaine from human urine. Assessment of their role as osmoprotective agents for bacteria and the kidney. J Clin Invest. 1987 Mar;79(3):731-7. [PubMed:3546377 ]
  2. Lever M, Sizeland PC, Bason LM, Hayman CM, Chambers ST: Glycine betaine and proline betaine in human blood and urine. Biochim Biophys Acta. 1994 Aug 18;1200(3):259-64. [PubMed:8068711 ]
  3. Le Rudulier D, Bernard T, Goas G, Hamelin J: Osmoregulation in Klebsiella pneumoniae: enhancement of anaerobic growth and nitrogen fixation under stress by proline betaine, gamma-butyrobetaine, and other related compounds. Can J Microbiol. 1984 Mar;30(3):299-305. [PubMed:6372974 ]
  4. Atkinson W, Downer P, Lever M, Chambers ST, George PM: Effects of orange juice and proline betaine on glycine betaine and homocysteine in healthy male subjects. Eur J Nutr. 2007 Dec;46(8):446-52. Epub 2007 Dec 4. [PubMed:18060588 ]
  5. Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]