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Showing metabocard for 3-Pyrrolidineacetic acid (HMDB0247562)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 00:34:00 UTC
Update Date2021-09-26 22:57:19 UTC
HMDB IDHMDB0247562
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-Pyrrolidineacetic acid
Description3-Pyrrolidineacetic acid, also known as beta-homoproline or homo-beta-proline, 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. Based on a literature review a small amount of articles have been published on 3-Pyrrolidineacetic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-pyrrolidineacetic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Pyrrolidineacetic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0247562 (3-Pyrrolidineacetic acid)


  Mrv1652309112102342D          

  9  9  0  0  0  0            999 V2000
    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 N   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
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    1.9393    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
  1  5  1  0  0  0  0
  5  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 HMDB0247562 (3-Pyrrolidineacetic acid)

HMDB0247562
     RDKit          3D
3-Pyrrolidineacetic acid
 20 20  0  0  0  0  0  0  0  0999 V2000
    3.0893   -1.9971   -0.3708 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2134   -1.0828   -0.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4069   -0.0801   -1.3359 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0641   -1.1333    0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1981    0.0514    0.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0213    0.0944    1.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8168    1.1725    0.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4376    1.1528   -0.8898 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4624    0.0677   -1.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7543    0.8445   -1.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4711   -1.1543    1.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5493   -2.1019    0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7247    1.0126    0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5898   -0.8436    1.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7246    0.3928    2.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9019    1.0682    0.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4341    2.1490    0.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2552    1.0210   -1.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1747    0.2609   -1.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0023   -0.8945   -1.2725 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  0
  6 14  1  0
  6 15  1  0
  7 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
  9 20  1  0
M  END
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3D SDF for HMDB0247562 (3-Pyrrolidineacetic acid)


  Mrv1652309112102342D          

  9  9  0  0  0  0            999 V2000
    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 N   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
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    1.9393    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
  1  5  1  0  0  0  0
  5  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>
HMDB0247562

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CC1CCNC1

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

> <INCHI_KEY>
OUENRUZPZZFMCA-UHFFFAOYSA-N

> <FORMULA>
C6H11NO2

> <MOLECULAR_WEIGHT>
129.159

> <EXACT_MASS>
129.078978598

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
13.414560928877759

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(pyrrolidin-3-yl)acetic acid

> <ALOGPS_LOGP>
-2.43

> <JCHEM_LOGP>
-2.7694780327946322

> <ALOGPS_LOGS>
-0.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.407089924615153

> <JCHEM_PKA_STRONGEST_BASIC>
11.494115295454725

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
32.9724

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.85e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyrrolidin-3-ylacetic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0247562 (3-Pyrrolidineacetic acid)

HMDB0247562
     RDKit          3D
3-Pyrrolidineacetic acid
 20 20  0  0  0  0  0  0  0  0999 V2000
    3.0893   -1.9971   -0.3708 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2134   -1.0828   -0.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4069   -0.0801   -1.3359 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0641   -1.1333    0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1981    0.0514    0.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0213    0.0944    1.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8168    1.1725    0.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4376    1.1528   -0.8898 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4624    0.0677   -1.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7543    0.8445   -1.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4711   -1.1543    1.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5493   -2.1019    0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7247    1.0126    0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5898   -0.8436    1.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7246    0.3928    2.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9019    1.0682    0.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4341    2.1490    0.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2552    1.0210   -1.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1747    0.2609   -1.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0023   -0.8945   -1.2725 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  0
  6 14  1  0
  6 15  1  0
  7 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
  9 20  1  0
M  END
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PDB for HMDB0247562 (3-Pyrrolidineacetic acid)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       0.290  -0.290   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.393   4.390   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.393   5.930   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       3.727   3.620   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    1    6                                                  
CONECT    6    5    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 HMDB0247562 (3-Pyrrolidineacetic acid)

COMPND    HMDB0247562
HETATM    1  O1  UNL     1       3.089  -1.997  -0.371  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.213  -1.083  -0.399  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.407  -0.080  -1.336  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.064  -1.133   0.543  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.198   0.051   0.275  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.021   0.094   1.201  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.817   1.173   0.496  1.00  0.00           C  
HETATM    8  N1  UNL     1      -1.438   1.153  -0.890  1.00  0.00           N  
HETATM    9  C6  UNL     1      -0.462   0.068  -1.053  1.00  0.00           C  
HETATM   10  H1  UNL     1       2.754   0.844  -1.099  1.00  0.00           H  
HETATM   11  H2  UNL     1       1.471  -1.154   1.573  1.00  0.00           H  
HETATM   12  H3  UNL     1       0.549  -2.102   0.386  1.00  0.00           H  
HETATM   13  H4  UNL     1       0.725   1.013   0.420  1.00  0.00           H  
HETATM   14  H5  UNL     1      -1.590  -0.844   1.177  1.00  0.00           H  
HETATM   15  H6  UNL     1      -0.725   0.393   2.226  1.00  0.00           H  
HETATM   16  H7  UNL     1      -2.902   1.068   0.641  1.00  0.00           H  
HETATM   17  H8  UNL     1      -1.434   2.149   0.918  1.00  0.00           H  
HETATM   18  H9  UNL     1      -2.255   1.021  -1.533  1.00  0.00           H  
HETATM   19  H10 UNL     1       0.175   0.261  -1.916  1.00  0.00           H  
HETATM   20  H11 UNL     1      -1.002  -0.894  -1.273  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
CONECT    9   19   20
END
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SMILES for HMDB0247562 (3-Pyrrolidineacetic acid)

OC(=O)CC1CCNC1
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INCHI for HMDB0247562 (3-Pyrrolidineacetic acid)

InChI=1S/C6H11NO2/c8-6(9)3-5-1-2-7-4-5/h5,7H,1-4H2,(H,8,9)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-PyrrolidineacetateGenerator
beta-HomoprolineHMDB
Homo-beta-prolineHMDB
HomoprolineHMDB
Pyrrolidine-2-acetic acidHMDB
Chemical FormulaC6H11NO2
Average Molecular Weight129.159
Monoisotopic Molecular Weight129.078978598
IUPAC Name2-(pyrrolidin-3-yl)acetic acid
Traditional Namepyrrolidin-3-ylacetic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CC1CCNC1
InChI Identifier
InChI=1S/C6H11NO2/c8-6(9)3-5-1-2-7-4-5/h5,7H,1-4H2,(H,8,9)
InChI KeyOUENRUZPZZFMCA-UHFFFAOYSA-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
  • Azacycle
  • Secondary amine
  • Monocarboxylic acid or derivatives
  • Amine
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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-2.4ALOGPS
logP-2.8ChemAxon
logS-0.16ALOGPS
pKa (Strongest Acidic)4.41ChemAxon
pKa (Strongest Basic)11.49ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.33 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity32.97 m³·mol⁻¹ChemAxon
Polarizability13.41 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]+126.49330932474
DeepCCS[M-H]-123.73930932474
DeepCCS[M-2H]-160.16530932474
DeepCCS[M+Na]+135.30830932474
AllCCS[M+H]+127.132859911
AllCCS[M+H-H2O]+122.532859911
AllCCS[M+NH4]+131.432859911
AllCCS[M+Na]+132.632859911
AllCCS[M-H]-126.032859911
AllCCS[M+Na-2H]-128.232859911
AllCCS[M+HCOO]-130.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Pyrrolidineacetic acidOC(=O)CC1CCNC12176.1Standard polar33892256
3-Pyrrolidineacetic acidOC(=O)CC1CCNC11194.7Standard non polar33892256
3-Pyrrolidineacetic acidOC(=O)CC1CCNC11317.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Pyrrolidineacetic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)CC1CCN([Si](C)(C)C)C11443.5Semi standard non polar33892256
3-Pyrrolidineacetic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)CC1CCN([Si](C)(C)C)C11463.5Standard non polar33892256
3-Pyrrolidineacetic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)CC1CCN([Si](C)(C)C)C11663.9Standard polar33892256
3-Pyrrolidineacetic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CC1CCN([Si](C)(C)C(C)(C)C)C11926.1Semi standard non polar33892256
3-Pyrrolidineacetic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CC1CCN([Si](C)(C)C(C)(C)C)C11885.5Standard non polar33892256
3-Pyrrolidineacetic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CC1CCN([Si](C)(C)C(C)(C)C)C11945.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Pyrrolidineacetic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-001b1b8dc6284852cee02021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Pyrrolidineacetic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Pyrrolidineacetic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Pyrrolidineacetic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Pyrrolidineacetic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Pyrrolidineacetic acid GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Pyrrolidineacetic acid 10V, Positive-QTOFsplash10-01q9-1900000000-dd3cfed54bf1b16c5caf2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Pyrrolidineacetic acid 20V, Positive-QTOFsplash10-01x3-9400000000-bc43601c2cb1f9d96c772021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Pyrrolidineacetic acid 40V, Positive-QTOFsplash10-001l-9000000000-63e48bb6effa88f06c192021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Pyrrolidineacetic acid 10V, Negative-QTOFsplash10-004i-0900000000-c46782534674104134dd2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Pyrrolidineacetic acid 20V, Negative-QTOFsplash10-004i-6900000000-238bc46a21b1cfbb79382021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Pyrrolidineacetic acid 40V, Negative-QTOFsplash10-000x-9100000000-d5de54e0512936ebe2c72021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
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 ID3338394
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound4125298
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. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]