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Showing metabocard for N-Methyl-L-proline (HMDB0094696)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2017-08-01 02:19:04 UTC
Update Date2023-02-21 17:31:16 UTC
HMDB IDHMDB0094696
Secondary Accession Numbers
  • HMDB94696
Metabolite Identification
Common NameN-Methyl-L-proline
DescriptionN-Methyl-L-proline, also known as N-methyl-L-proline, (2S)-1-methylpyrrolidine-2-carboxylic acid, hydric acid, or monomethyl proline, is classified as a proline or a proline derivative. It is not naturally produced by humans and can only be obtained from the diet. In particular, it is a metabolically inert cell protectant found in many plants and is used by plants to protect against extremes in osmolarity and growth temperatures. N-Methyl-L-proline is found in the fruit juices of yellow orange, blood orange, lemon, mandarin, and bitter orange (PMID: 21838291 ).
Structure
Data?1677000675
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0094696 (N-Methyl-L-proline)


  Mrv1652302131922402D          

  9  9  0  0  0  0            999 V2000
10000.797610000.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.511810000.1207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.797610001.3593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.743010000.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9979 9999.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8229 9999.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.077810000.1299    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.410410000.6149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.410410001.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  1  6  0  0  0
  8  4  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
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3D MOL for HMDB0094696 (N-Methyl-L-proline)

HMDB0094696
     RDKit          3D
N-Methyl-L-proline
 20 20  0  0  0  0  0  0  0  0999 V2000
    0.2447    2.0875   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2568    0.7982   -0.4031 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5639    0.5084    0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6478   -0.9909    0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3702   -1.4672   -0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5334   -0.2960    0.0412 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8618   -0.3921   -0.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3069    0.3964   -1.4429 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6850   -1.4409   -0.1953 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2703    2.7201   -0.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4650    2.5336    0.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2857    2.0269    0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6084    1.0046    1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3873    0.8374   -0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5073   -1.2377    1.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5435   -1.4304   -0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4886   -1.4483   -1.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0135   -2.4149    0.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5816   -0.3388    1.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0831   -1.4559    0.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6  2  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  1
  9 20  1  0
M  END
Download

3D SDF for HMDB0094696 (N-Methyl-L-proline)


  Mrv1652302131922402D          

  9  9  0  0  0  0            999 V2000
10000.797610000.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.511810000.1207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.797610001.3593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.743010000.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9979 9999.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8229 9999.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.077810000.1299    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.410410000.6149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.410410001.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  1  6  0  0  0
  8  4  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0094696

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1CCC[C@H]1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO2/c1-7-4-2-3-5(7)6(8)9/h5H,2-4H2,1H3,(H,8,9)/t5-/m0/s1

> <INCHI_KEY>
CWLQUGTUXBXTLF-YFKPBYRVSA-N

> <FORMULA>
C6H11NO2

> <MOLECULAR_WEIGHT>
129.157

> <EXACT_MASS>
129.078978601

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
13.490501403508393

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-methylpyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-2.07

> <JCHEM_LOGP>
-2.4446738438951434

> <ALOGPS_LOGS>
0.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7570718955290054

> <JCHEM_PKA_STRONGEST_BASIC>
10.340674430355147

> <JCHEM_POLAR_SURFACE_AREA>
40.54

> <JCHEM_REFRACTIVITY>
33.358999999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.50e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-methylpyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0094696 (N-Methyl-L-proline)

HMDB0094696
     RDKit          3D
N-Methyl-L-proline
 20 20  0  0  0  0  0  0  0  0999 V2000
    0.2447    2.0875   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2568    0.7982   -0.4031 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5639    0.5084    0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6478   -0.9909    0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3702   -1.4672   -0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5334   -0.2960    0.0412 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8618   -0.3921   -0.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3069    0.3964   -1.4429 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6850   -1.4409   -0.1953 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2703    2.7201   -0.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4650    2.5336    0.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2857    2.0269    0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6084    1.0046    1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3873    0.8374   -0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5073   -1.2377    1.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5435   -1.4304   -0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4886   -1.4483   -1.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0135   -2.4149    0.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5816   -0.3388    1.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0831   -1.4559    0.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6  2  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  1
  9 20  1  0
M  END
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PDB for HMDB0094696 (N-Methyl-L-proline)

HEADER    PROTEIN                                 13-FEB-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-FEB-19         0                                  
HETATM    1  C   UNK     0    8668.1568667.663   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0    8669.4898666.892   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0    8668.1568669.204   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0    8664.3208666.909   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8664.7968665.445   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8666.3368665.445   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8666.8128666.909   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0    8665.5668667.814   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0    8665.5668669.354   0.000  0.00  0.00           C+0
CONECT    1    2    3    7                                                  
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    5    8                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    1    8                                                  
CONECT    8    4    7    9                                                  
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0094696 (N-Methyl-L-proline)

COMPND    HMDB0094696
HETATM    1  C1  UNL     1       0.245   2.088  -0.020  1.00  0.00           C  
HETATM    2  N1  UNL     1      -0.257   0.798  -0.403  1.00  0.00           N  
HETATM    3  C2  UNL     1      -1.564   0.508   0.159  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.648  -0.991   0.313  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.370  -1.467  -0.373  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.533  -0.296   0.041  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.862  -0.392  -0.586  1.00  0.00           C  
HETATM    8  O1  UNL     1       2.307   0.396  -1.443  1.00  0.00           O  
HETATM    9  O2  UNL     1       2.685  -1.441  -0.195  1.00  0.00           O  
HETATM   10  H1  UNL     1       0.270   2.720  -0.935  1.00  0.00           H  
HETATM   11  H2  UNL     1      -0.465   2.534   0.691  1.00  0.00           H  
HETATM   12  H3  UNL     1       1.286   2.027   0.362  1.00  0.00           H  
HETATM   13  H4  UNL     1      -1.608   1.005   1.169  1.00  0.00           H  
HETATM   14  H5  UNL     1      -2.387   0.837  -0.484  1.00  0.00           H  
HETATM   15  H6  UNL     1      -1.507  -1.238   1.405  1.00  0.00           H  
HETATM   16  H7  UNL     1      -2.544  -1.430  -0.115  1.00  0.00           H  
HETATM   17  H8  UNL     1      -0.489  -1.448  -1.482  1.00  0.00           H  
HETATM   18  H9  UNL     1      -0.014  -2.415   0.022  1.00  0.00           H  
HETATM   19  H10 UNL     1       0.582  -0.339   1.145  1.00  0.00           H  
HETATM   20  H11 UNL     1       3.083  -1.456   0.728  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    6
CONECT    3    4   13   14
CONECT    4    5   15   16
CONECT    5    6   17   18
CONECT    6    7   19
CONECT    7    8    8    9
CONECT    9   20
END
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SMILES for HMDB0094696 (N-Methyl-L-proline)

CN1CCC[C@H]1C(O)=O
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INCHI for HMDB0094696 (N-Methyl-L-proline)

InChI=1S/C6H11NO2/c1-7-4-2-3-5(7)6(8)9/h5H,2-4H2,1H3,(H,8,9)/t5-/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(-)-N-Methyl-L-prolineChEBI
(2S)-1-Methylpyrrolidine-2-carboxylic acidChEBI
(2S)-1-Methylpyrrolidine-2-carboxylateGenerator
N-Methylpyrrolidine-2-carboxylateHMDB
N-Methylpyrrolidine-2-carboxylic acidHMDB
(-)-Hygric acidHMDB
(-)-Hygrinic acidHMDB
(2S)-1-Methyl-2-pyrrolidinecarboxylic acidHMDB
(S)-1-Methylpyrrolidine-2-carboxylic acidHMDB
1-Methyl-L-prolineHMDB
Hygric acidHMDB
Hygrinic acidHMDB
Monomethyl prolineHMDB
N-MethylprolineHMDB
N-Methyl-L-prolineChEBI
Chemical FormulaC6H11NO2
Average Molecular Weight129.157
Monoisotopic Molecular Weight129.078978601
IUPAC Name(2S)-1-methylpyrrolidine-2-carboxylic acid
Traditional Name(2S)-1-methylpyrrolidine-2-carboxylic acid
CAS Registry Number475-11-6
SMILES
CN1CCC[C@H]1C(O)=O
InChI Identifier
InChI=1S/C6H11NO2/c1-7-4-2-3-5(7)6(8)9/h5H,2-4H2,1H3,(H,8,9)/t5-/m0/s1
InChI KeyCWLQUGTUXBXTLF-YFKPBYRVSA-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
  • Pyrrolidine
  • Tertiary amine
  • Tertiary aliphatic amine
  • Amino acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organoheterocyclic compound
  • Azacycle
  • Amine
  • Organic nitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
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
PropertyValueSource
logP-2.1ALOGPS
logP-2.4ChemAxon
logS0.87ALOGPS
pKa (Strongest Acidic)1.76ChemAxon
pKa (Strongest Basic)10.34ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area40.54 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity33.36 m³·mol⁻¹ChemAxon
Polarizability13.49 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
DarkChem[M+H]+129.08231661259
DarkChem[M-H]-123.51631661259
DeepCCS[M+H]+121.97130932474
DeepCCS[M-H]-118.92430932474
DeepCCS[M-2H]-155.61130932474
DeepCCS[M+Na]+130.54530932474
AllCCS[M+H]+127.732859911
AllCCS[M+H-H2O]+123.132859911
AllCCS[M+NH4]+132.132859911
AllCCS[M+Na]+133.332859911
AllCCS[M-H]-125.632859911
AllCCS[M+Na-2H]-127.832859911
AllCCS[M+HCOO]-130.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N-Methyl-L-prolineCN1CCC[C@H]1C(O)=O1786.3Standard polar33892256
N-Methyl-L-prolineCN1CCC[C@H]1C(O)=O1160.5Standard non polar33892256
N-Methyl-L-prolineCN1CCC[C@H]1C(O)=O1170.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
N-Methyl-L-proline,1TMS,isomer #1CN1CCC[C@H]1C(=O)O[Si](C)(C)C1198.0Semi standard non polar33892256
N-Methyl-L-proline,1TBDMS,isomer #1CN1CCC[C@H]1C(=O)O[Si](C)(C)C(C)(C)C1429.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N-Methyl-L-proline GC-MS (Non-derivatized) - 70eV, Positivesplash10-003u-9000000000-a9f0c1495628cc9c75ce2017-09-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Methyl-L-proline GC-MS (1 TMS) - 70eV, Positivesplash10-001i-9000000000-f51fbbd865101c41837d2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Methyl-L-proline 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 - N-Methyl-L-proline 35V, Positive-QTOFsplash10-001i-9000000000-b048bdbcc2022df74c672021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methyl-L-proline 10V, Negative-QTOFsplash10-0059-5900000000-fd0d93f21da1193009c02017-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methyl-L-proline 20V, Negative-QTOFsplash10-001i-9500000000-684e7fe69e92457d45ad2017-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methyl-L-proline 40V, Negative-QTOFsplash10-0006-9000000000-69543e785b0295ddb0162017-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methyl-L-proline 10V, Positive-QTOFsplash10-001i-1900000000-53fa956a6a5caf91dbb62017-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methyl-L-proline 20V, Positive-QTOFsplash10-001i-9700000000-d7884ff78cf8b3c26fbd2017-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methyl-L-proline 40V, Positive-QTOFsplash10-0006-9000000000-ad0cadd28741c217b4482017-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methyl-L-proline 10V, Negative-QTOFsplash10-004i-0900000000-dd75a729997242516d792021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methyl-L-proline 20V, Negative-QTOFsplash10-004i-5900000000-a1fc2caf36fc4f45aeeb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methyl-L-proline 40V, Negative-QTOFsplash10-0uel-9100000000-2f4b5550a7cef2e49c312021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methyl-L-proline 10V, Positive-QTOFsplash10-001i-9500000000-8590220dbbccbc1de8962021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methyl-L-proline 20V, Positive-QTOFsplash10-001i-9000000000-92970488b578ae4a5b9b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methyl-L-proline 40V, Positive-QTOFsplash10-001l-9000000000-f8fdf82d5fce17eadca62021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Feces
  • Urine
Tissue Locations
  • Placenta
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
BloodDetected 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
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 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)Both
Colorectal cancer		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothColorectal 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 IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDC00034881
Chemspider ID558617
KEGG Compound IDNot Available
BioCyc IDCPD-904
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound643474
PDB IDNot Available
ChEBI ID90344
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. Servillo L, Giovane A, Balestrieri ML, Bata-Csere A, Cautela D, Castaldo D: Betaines in fruits of Citrus genus plants. J Agric Food Chem. 2011 Sep 14;59(17):9410-6. doi: 10.1021/jf2014815. Epub 2011 Aug 12. [PubMed:21838291 ]
  2. 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 ]