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Showing metabocard for 1-Methylpyrrolidine-2-carboxylic acid (HMDB0242151)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-08-27 05:13:14 UTC
Update Date2021-09-14 15:47:02 UTC
HMDB IDHMDB0242151
Secondary Accession NumbersNone
Metabolite Identification
Common Name1-Methylpyrrolidine-2-carboxylic acid
Description1-Methylpyrrolidine-2-carboxylic acid, also known as N-methylproline, 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. Based on a literature review very few articles have been published on 1-Methylpyrrolidine-2-carboxylic acid.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0242151 (1-Methylpyrrolidine-2-carboxylic acid)


  Mrv1533004171517202D          

  9  9  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 N   0  0  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  0  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  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  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
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3D MOL for HMDB0242151 (1-Methylpyrrolidine-2-carboxylic acid)

HMDB0242151
     RDKit          3D
1-Methylpyrrolidine-2-carboxylic acid
 20 20  0  0  0  0  0  0  0  0999 V2000
   -1.2733   -1.5208   -0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1274   -0.6626   -0.4702 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6605    0.3973   -1.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7250    1.6276   -0.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5744    1.4105    0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3998   -0.0566    0.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6579   -0.6739    1.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1991   -0.2059    2.2199 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2365   -1.7252    0.5363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9198   -2.5525   -0.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6676   -1.2676    0.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1008   -1.3787   -0.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0266    0.6455   -2.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6683    0.1440   -1.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7138    2.5611   -0.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5682    1.5060    0.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6383    2.0454    1.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4098    1.5271   -0.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3503   -0.1452    1.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6326   -1.6755   -0.3886 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  0
  9 20  1  0
M  END
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3D SDF for HMDB0242151 (1-Methylpyrrolidine-2-carboxylic acid)


  Mrv1533004171517202D          

  9  9  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 N   0  0  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  0  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  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  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242151

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1CCCC1C(O)=O

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

> <INCHI_KEY>
CWLQUGTUXBXTLF-UHFFFAOYSA-N

> <FORMULA>
C6H11NO2

> <MOLECULAR_WEIGHT>
129.159

> <EXACT_MASS>
129.078978598

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
13.489699232787581

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
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>
1.7570718955290037

> <JCHEM_PKA_STRONGEST_BASIC>
10.340674430355149

> <JCHEM_POLAR_SURFACE_AREA>
40.540000000000006

> <JCHEM_REFRACTIVITY>
33.359

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.50e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methylpyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0242151 (1-Methylpyrrolidine-2-carboxylic acid)

HMDB0242151
     RDKit          3D
1-Methylpyrrolidine-2-carboxylic acid
 20 20  0  0  0  0  0  0  0  0999 V2000
   -1.2733   -1.5208   -0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1274   -0.6626   -0.4702 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6605    0.3973   -1.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7250    1.6276   -0.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5744    1.4105    0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3998   -0.0566    0.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6579   -0.6739    1.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1991   -0.2059    2.2199 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2365   -1.7252    0.5363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9198   -2.5525   -0.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6676   -1.2676    0.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1008   -1.3787   -0.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0266    0.6455   -2.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6683    0.1440   -1.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7138    2.5611   -0.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5682    1.5060    0.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6383    2.0454    1.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4098    1.5271   -0.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3503   -0.1452    1.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6326   -1.6755   -0.3886 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  0
  9 20  1  0
M  END
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PDB for HMDB0242151 (1-Methylpyrrolidine-2-carboxylic acid)

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       1.060   2.080   0.000  0.00  0.00           N+0
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+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
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                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0242151 (1-Methylpyrrolidine-2-carboxylic acid)

COMPND    HMDB0242151
HETATM    1  C1  UNL     1      -1.273  -1.521  -0.134  1.00  0.00           C  
HETATM    2  N1  UNL     1      -0.127  -0.663  -0.470  1.00  0.00           N  
HETATM    3  C2  UNL     1      -0.660   0.397  -1.312  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.725   1.628  -0.417  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.574   1.411   0.370  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.400  -0.057   0.708  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.658  -0.674   1.185  1.00  0.00           C  
HETATM    8  O1  UNL     1       2.199  -0.206   2.220  1.00  0.00           O  
HETATM    9  O2  UNL     1       2.236  -1.725   0.536  1.00  0.00           O  
HETATM   10  H1  UNL     1      -0.920  -2.552  -0.154  1.00  0.00           H  
HETATM   11  H2  UNL     1      -1.668  -1.268   0.853  1.00  0.00           H  
HETATM   12  H3  UNL     1      -2.101  -1.379  -0.868  1.00  0.00           H  
HETATM   13  H4  UNL     1       0.027   0.646  -2.137  1.00  0.00           H  
HETATM   14  H5  UNL     1      -1.668   0.144  -1.717  1.00  0.00           H  
HETATM   15  H6  UNL     1      -0.714   2.561  -0.978  1.00  0.00           H  
HETATM   16  H7  UNL     1      -1.568   1.506   0.276  1.00  0.00           H  
HETATM   17  H8  UNL     1       0.638   2.045   1.250  1.00  0.00           H  
HETATM   18  H9  UNL     1       1.410   1.527  -0.344  1.00  0.00           H  
HETATM   19  H10 UNL     1      -0.350  -0.145   1.520  1.00  0.00           H  
HETATM   20  H11 UNL     1       2.633  -1.676  -0.389  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 HMDB0242151 (1-Methylpyrrolidine-2-carboxylic acid)

CN1CCCC1C(O)=O
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INCHI for HMDB0242151 (1-Methylpyrrolidine-2-carboxylic acid)

InChI=1S/C6H11NO2/c1-7-4-2-3-5(7)6(8)9/h5H,2-4H2,1H3,(H,8,9)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1-Methylpyrrolidine-2-carboxylateGenerator
N-MethylprolineHMDB
N-Methylpyrrolidine-2-carboxylateHMDB
N-Methylpyrrolidine-2-carboxylic acidHMDB
Chemical FormulaC6H11NO2
Average Molecular Weight129.159
Monoisotopic Molecular Weight129.078978598
IUPAC Name1-methylpyrrolidine-2-carboxylic acid
Traditional Name1-methylpyrrolidine-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
CN1CCCC1C(O)=O
InChI Identifier
InChI=1S/C6H11NO2/c1-7-4-2-3-5(7)6(8)9/h5H,2-4H2,1H3,(H,8,9)
InChI KeyCWLQUGTUXBXTLF-UHFFFAOYSA-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
  • Pyrrolidine carboxylic acid
  • Pyrrolidine carboxylic acid or derivatives
  • N-alkylpyrrolidine
  • Pyrrolidine
  • Amino acid
  • Tertiary amine
  • Tertiary aliphatic amine
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Organoheterocyclic compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Amine
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
DispositionNot Available
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
DeepCCS[M+H]+128.930932474
DeepCCS[M-H]-126.13830932474
DeepCCS[M-2H]-162.40630932474
DeepCCS[M+Na]+137.27530932474
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
1-Methylpyrrolidine-2-carboxylic acidCN1CCCC1C(O)=O1819.4Standard polar33892256
1-Methylpyrrolidine-2-carboxylic acidCN1CCCC1C(O)=O1151.0Standard non polar33892256
1-Methylpyrrolidine-2-carboxylic acidCN1CCCC1C(O)=O1179.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methylpyrrolidine-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0036-9000000000-08f0dccef315634933622021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methylpyrrolidine-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methylpyrrolidine-2-carboxylic acid 10V, Positive-QTOFsplash10-001i-9500000000-8590220dbbccbc1de8962021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methylpyrrolidine-2-carboxylic acid 20V, Positive-QTOFsplash10-001i-9000000000-92970488b578ae4a5b9b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methylpyrrolidine-2-carboxylic acid 40V, Positive-QTOFsplash10-001l-9000000000-f8fdf82d5fce17eadca62021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methylpyrrolidine-2-carboxylic acid 10V, Negative-QTOFsplash10-004i-0900000000-dd75a729997242516d792021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methylpyrrolidine-2-carboxylic acid 20V, Negative-QTOFsplash10-004i-5900000000-a1fc2caf36fc4f45aeeb2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methylpyrrolidine-2-carboxylic acid 40V, Negative-QTOFsplash10-0uel-9100000000-2f4b5550a7cef2e49c312021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart 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 IDNot Available
KNApSAcK IDNot Available
Chemspider ID541
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
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. Kong SW, Hernandez-Ferrer C: Assessment of coverage for endogenous metabolites and exogenous chemical compounds using an untargeted metabolomics platform. Pac Symp Biocomput. 2020;25:587-598. [PubMed:31797630 ]