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Showing metabocard for 2-Pyrrolidineacetic acid (HMDB0029444)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:30:27 UTC
Update Date2023-02-21 17:18:47 UTC
HMDB IDHMDB0029444
Secondary Accession Numbers
  • HMDB29444
Metabolite Identification
Common Name2-Pyrrolidineacetic acid
Description2-Pyrrolidineacetic acid (CAS: 56879-46-0), also known as homoproline, belongs to the class of organic compounds known as pyrrolidines. Pyrrolidines are compounds containing a pyrrolidine ring, which is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms. 2-Pyrrolidineacetic acid has been identified in the urine of pregnant women (PMID: 32101413 ). 2-Pyrrolidineacetic acid is found in tea. 2-Pyrrolidineacetic acid occurs in Tussilago farfara (coltsfoot).
Structure
Data?1676999927
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029444 (2-Pyrrolidineacetic acid)


  Mrv1652306252017282D          

  9  9  0  0  0  0            999 V2000
10000.333410000.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.048210000.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.765010000.5628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.0482 9999.3265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.950410000.6447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.283010000.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5379 9999.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3629 9999.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.617810000.1597    0.0000 C   0  0  1  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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  9  1  1  6  0  0  0
M  END
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3D MOL for HMDB0029444 (2-Pyrrolidineacetic acid)

HMDB0029444
     RDKit          3D
2-Pyrrolidineacetic acid
 20 20  0  0  0  0  0  0  0  0999 V2000
    1.7959    2.0230    0.1477 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2970    0.8595    0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5713    0.7650   -0.5211 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4894   -0.2760    0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1433   -0.3093   -0.1869 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6666    0.9232    0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0632    0.3754    0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9901   -1.0877   -0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6475   -1.4253    0.3222 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9526   -0.1098   -0.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0138   -1.2374    0.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2810   -0.1148    1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2948   -0.4685   -1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5712    1.5968   -0.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3635    1.4962    0.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7513    0.8799   -0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4493    0.4225    1.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9142   -1.2344   -1.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7705   -1.6972    0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6518   -1.3811    1.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  1  0
  9  5  1  0
  3 10  1  0
  4 11  1  0
  4 12  1  0
  5 13  1  6
  6 14  1  0
  6 15  1  0
  7 16  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  0
  9 20  1  0
M  END
Download

3D SDF for HMDB0029444 (2-Pyrrolidineacetic acid)


  Mrv1652306252017282D          

  9  9  0  0  0  0            999 V2000
10000.333410000.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.048210000.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.765010000.5628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.0482 9999.3265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.950410000.6447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.283010000.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5379 9999.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3629 9999.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.617810000.1597    0.0000 C   0  0  1  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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  9  1  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0029444

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C[C@@H]1CCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO2/c8-6(9)4-5-2-1-3-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1

> <INCHI_KEY>
ADSALMJPJUKESW-YFKPBYRVSA-N

> <FORMULA>
C6H11NO2

> <MOLECULAR_WEIGHT>
129.159

> <EXACT_MASS>
129.078978598

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
13.438523392598533

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2S)-pyrrolidin-2-yl]acetic acid

> <ALOGPS_LOGP>
-2.41

> <JCHEM_LOGP>
-2.4840327352110783

> <ALOGPS_LOGS>
-0.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8372938491245954

> <JCHEM_PKA_STRONGEST_BASIC>
11.255614818464315

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
32.688599999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-pyrrolidin-2-ylacetic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0029444 (2-Pyrrolidineacetic acid)

HMDB0029444
     RDKit          3D
2-Pyrrolidineacetic acid
 20 20  0  0  0  0  0  0  0  0999 V2000
    1.7959    2.0230    0.1477 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2970    0.8595    0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5713    0.7650   -0.5211 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4894   -0.2760    0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1433   -0.3093   -0.1869 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6666    0.9232    0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0632    0.3754    0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9901   -1.0877   -0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6475   -1.4253    0.3222 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9526   -0.1098   -0.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0138   -1.2374    0.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2810   -0.1148    1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2948   -0.4685   -1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5712    1.5968   -0.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3635    1.4962    0.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7513    0.8799   -0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4493    0.4225    1.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9142   -1.2344   -1.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7705   -1.6972    0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6518   -1.3811    1.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  1  0
  9  5  1  0
  3 10  1  0
  4 11  1  0
  4 12  1  0
  5 13  1  6
  6 14  1  0
  6 15  1  0
  7 16  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  0
  9 20  1  0
M  END
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PDB for HMDB0029444 (2-Pyrrolidineacetic acid)

HEADER    PROTEIN                                 25-JUN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-JUN-20         0                                  
HETATM    1  C   UNK     0    8667.2898667.717   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8668.6238666.948   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0    8669.9618667.717   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0    8668.6238665.409   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0    8664.7078667.870   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0    8663.4628666.965   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8663.9378665.500   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8665.4778665.500   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8665.9538666.965   0.000  0.00  0.00           C+0
CONECT    1    2    9                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    6    9                                                       
CONECT    6    7    5                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    5    1                                                  
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0029444 (2-Pyrrolidineacetic acid)

COMPND    HMDB0029444
HETATM    1  O1  UNL     1       1.796   2.023   0.148  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.297   0.860   0.033  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.571   0.765  -0.521  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.489  -0.276   0.497  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.143  -0.309  -0.187  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.667   0.923   0.063  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.063   0.375   0.198  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.990  -1.088  -0.185  1.00  0.00           C  
HETATM    9  N1  UNL     1      -0.647  -1.425   0.322  1.00  0.00           N  
HETATM   10  H1  UNL     1       3.953  -0.110  -0.859  1.00  0.00           H  
HETATM   11  H2  UNL     1       2.014  -1.237   0.423  1.00  0.00           H  
HETATM   12  H3  UNL     1       1.281  -0.115   1.607  1.00  0.00           H  
HETATM   13  H4  UNL     1       0.295  -0.469  -1.276  1.00  0.00           H  
HETATM   14  H5  UNL     1      -0.571   1.597  -0.840  1.00  0.00           H  
HETATM   15  H6  UNL     1      -0.363   1.496   0.935  1.00  0.00           H  
HETATM   16  H7  UNL     1      -2.751   0.880  -0.512  1.00  0.00           H  
HETATM   17  H8  UNL     1      -2.449   0.422   1.244  1.00  0.00           H  
HETATM   18  H9  UNL     1      -1.914  -1.234  -1.286  1.00  0.00           H  
HETATM   19  H10 UNL     1      -2.770  -1.697   0.269  1.00  0.00           H  
HETATM   20  H11 UNL     1      -0.652  -1.381   1.364  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   10
CONECT    4    5   11   12
CONECT    5    6    9   13
CONECT    6    7   14   15
CONECT    7    8   16   17
CONECT    8    9   18   19
CONECT    9   20
END
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SMILES for HMDB0029444 (2-Pyrrolidineacetic acid)

OC(=O)C[C@@H]1CCCN1
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INCHI for HMDB0029444 (2-Pyrrolidineacetic acid)

InChI=1S/C6H11NO2/c8-6(9)4-5-2-1-3-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-PyrrolidineacetateGenerator
(2S)-2-Pyrrolidineacetic acidHMDB
(S)-2-(2-Pyrrolidinyl)acetic acidHMDB
(S)-2-Pyrrolidineacetic acidHMDB
(S)-HomoprolineHMDB
2-(Pyrrolidin-2-yl)acetic acidHMDB
2-[(2S)-Pyrrolidin-1-ium-2-yl]acetateHMDB
2-[(2S)-Pyrrolidin-2-yl]acetic acidHMDB
HomoprolineHMDB
L-(+)-HomoprolineHMDB
L-beta-HomoprolineHMDB
L-Β-homoprolineHMDB
beta-HomoprolineHMDB
Β-homoprolineHMDB
2-Pyrrolidineacetic acidHMDB
Chemical FormulaC6H11NO2
Average Molecular Weight129.159
Monoisotopic Molecular Weight129.078978598
IUPAC Name2-[(2S)-pyrrolidin-2-yl]acetic acid
Traditional Name(2S)-pyrrolidin-2-ylacetic acid
CAS Registry Number56633-75-1
SMILES
OC(=O)C[C@@H]1CCCN1
InChI Identifier
InChI=1S/C6H11NO2/c8-6(9)4-5-2-1-3-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1
InChI KeyADSALMJPJUKESW-YFKPBYRVSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrrolidines. Pyrrolidines are compounds containing a pyrrolidine ring, which is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrrolidines
Sub ClassNot Available
Direct ParentPyrrolidines
Alternative Parents
Substituents
  • Pyrrolidine
  • Amino acid or derivatives
  • Amino acid
  • Carboxylic acid derivative
  • Carboxylic acid
  • Secondary aliphatic amine
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Secondary amine
  • Amine
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot 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
Water Solubility120 g/LALOGPS
logP-2.4ALOGPS
logP-2.5ChemAxon
logS-0.03ALOGPS
pKa (Strongest Acidic)3.84ChemAxon
pKa (Strongest Basic)11.26ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.33 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity32.69 m³·mol⁻¹ChemAxon
Polarizability13.44 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]+124.43130932474
DeepCCS[M-H]-120.72730932474
DeepCCS[M-2H]-158.30830932474
DeepCCS[M+Na]+133.45930932474
AllCCS[M+H]+128.332859911
AllCCS[M+H-H2O]+123.632859911
AllCCS[M+NH4]+132.632859911
AllCCS[M+Na]+133.832859911
AllCCS[M-H]-126.132859911
AllCCS[M+Na-2H]-128.232859911
AllCCS[M+HCOO]-130.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Pyrrolidineacetic acidOC(=O)C[C@@H]1CCCN12128.1Standard polar33892256
2-Pyrrolidineacetic acidOC(=O)C[C@@H]1CCCN11285.0Standard non polar33892256
2-Pyrrolidineacetic acidOC(=O)C[C@@H]1CCCN11326.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Pyrrolidineacetic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)C[C@@H]1CCCN11260.8Semi standard non polar33892256
2-Pyrrolidineacetic acid,1TMS,isomer #2C[Si](C)(C)N1CCC[C@H]1CC(=O)O1379.8Semi standard non polar33892256
2-Pyrrolidineacetic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C[C@@H]1CCCN1[Si](C)(C)C1405.0Semi standard non polar33892256
2-Pyrrolidineacetic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C[C@@H]1CCCN1[Si](C)(C)C1452.6Standard non polar33892256
2-Pyrrolidineacetic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C[C@@H]1CCCN11508.8Semi standard non polar33892256
2-Pyrrolidineacetic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1CCC[C@H]1CC(=O)O1649.7Semi standard non polar33892256
2-Pyrrolidineacetic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C[C@@H]1CCCN1[Si](C)(C)C(C)(C)C1878.9Semi standard non polar33892256
2-Pyrrolidineacetic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C[C@@H]1CCCN1[Si](C)(C)C(C)(C)C1873.2Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Pyrrolidineacetic acid 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 - 2-Pyrrolidineacetic acid 30V, Positive-QTOFsplash10-00di-9000000000-cacf970aa27b5aa759d12021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Pyrrolidineacetic acid 10V, Negative-QTOFsplash10-004i-3900000000-ce6ac17f92dd8495db522021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Pyrrolidineacetic acid 20V, Negative-QTOFsplash10-07xu-9400000000-ed434ba6a6858632568d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Pyrrolidineacetic acid 40V, Negative-QTOFsplash10-0006-9000000000-3a470456e7f26a10f6c42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Pyrrolidineacetic acid 10V, Positive-QTOFsplash10-01q9-8900000000-4793db85ef6e0e0f532a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Pyrrolidineacetic acid 20V, Positive-QTOFsplash10-00e9-9100000000-83ca812f23e0f1dbb8c42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Pyrrolidineacetic acid 40V, Positive-QTOFsplash10-00dl-9000000000-b0b41f8697b74fb819642021-09-22Wishart 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

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+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 Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)FemalePregnancy details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB000554
KNApSAcK IDNot Available
Chemspider ID2042269
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound2761541
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. Zhao H, Zheng Y, Zhu L, Xiang L, Zhou Y, Li J, Fang J, Xu S, Xia W, Cai Z: Paraben Exposure Related To Purine Metabolism and Other Pathways Revealed by Mass Spectrometry-Based Metabolomics. Environ Sci Technol. 2020 Mar 17;54(6):3447-3454. doi: 10.1021/acs.est.9b07634. Epub 2020 Mar 6. [PubMed:32101413 ]
  2. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .