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Showing metabocard for (2S,4R)-4-Aminopyrrolidine-2-carboxylic acid (HMDB0244734)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:52:21 UTC
Update Date2021-09-26 22:52:40 UTC
HMDB IDHMDB0244734
Secondary Accession NumbersNone
Metabolite Identification
Common Name(2S,4R)-4-Aminopyrrolidine-2-carboxylic acid
Description4-aminopyrrolidine-2-carboxylic acid 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 4-aminopyrrolidine-2-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2s,4r)-4-aminopyrrolidine-2-carboxylic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2S,4R)-4-Aminopyrrolidine-2-carboxylic 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 HMDB0244734 ((2S,4R)-4-Aminopyrrolidine-2-carboxylic acid)


  Mrv1533004251507182D          

  9  9  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 N   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
    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 N   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
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    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
  5  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 HMDB0244734 ((2S,4R)-4-Aminopyrrolidine-2-carboxylic acid)

HMDB0244734
     RDKit          3D
(2S,4R)-4-Aminopyrrolidine-2-carboxylic acid
 19 19  0  0  0  0  0  0  0  0999 V2000
   -2.1678    1.2339    0.3527 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3380    0.2022   -0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3023    0.6300   -1.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5432   -0.6429   -1.1382 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7087   -0.8626    0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0711   -0.7042    0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6490   -1.6288    1.3343 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8536    0.4329    0.2865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3357   -0.1671    1.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7303    1.6205   -0.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8131    0.8025    1.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8451   -0.7150   -0.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4085    1.3461   -0.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6909    0.8272   -2.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0908   -1.3634   -1.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4617   -1.9900    0.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3919    1.0579    0.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0499    0.7713    1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8236   -0.8506    1.7724 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  2  0
  6  8  1  0
  5  9  1  0
  9  2  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  8 17  1  0
  9 18  1  0
  9 19  1  0
M  END
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3D SDF for HMDB0244734 ((2S,4R)-4-Aminopyrrolidine-2-carboxylic acid)


  Mrv1533004251507182D          

  9  9  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 N   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
    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 N   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
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    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
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244734

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1CNC(C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H10N2O2/c6-3-1-4(5(8)9)7-2-3/h3-4,7H,1-2,6H2,(H,8,9)

> <INCHI_KEY>
SHINASQYHDCLEU-UHFFFAOYSA-N

> <FORMULA>
C5H10N2O2

> <MOLECULAR_WEIGHT>
130.147

> <EXACT_MASS>
130.07422757

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
12.854315511508768

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-aminopyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-3.18

> <JCHEM_LOGP>
-3.8235296440467934

> <ALOGPS_LOGS>
0.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9139623456996935

> <JCHEM_PKA_STRONGEST_BASIC>
10.833701239667489

> <JCHEM_POLAR_SURFACE_AREA>
75.35

> <JCHEM_REFRACTIVITY>
31.039700000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.07e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-aminopyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0244734 ((2S,4R)-4-Aminopyrrolidine-2-carboxylic acid)

HMDB0244734
     RDKit          3D
(2S,4R)-4-Aminopyrrolidine-2-carboxylic acid
 19 19  0  0  0  0  0  0  0  0999 V2000
   -2.1678    1.2339    0.3527 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3380    0.2022   -0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3023    0.6300   -1.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5432   -0.6429   -1.1382 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7087   -0.8626    0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0711   -0.7042    0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6490   -1.6288    1.3343 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8536    0.4329    0.2865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3357   -0.1671    1.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7303    1.6205   -0.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8131    0.8025    1.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8451   -0.7150   -0.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4085    1.3461   -0.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6909    0.8272   -2.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0908   -1.3634   -1.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4617   -1.9900    0.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3919    1.0579    0.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0499    0.7713    1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8236   -0.8506    1.7724 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  2  0
  6  8  1  0
  5  9  1  0
  9  2  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  8 17  1  0
  9 18  1  0
  9 19  1  0
M  END
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PDB for HMDB0244734 ((2S,4R)-4-Aminopyrrolidine-2-carboxylic acid)

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  N   UNK     0       1.060   3.620   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       1.830  -0.290   0.000  0.00  0.00           N+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      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.011  -2.943   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -2.147  -1.375   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    7                                                  
CONECT    6    5    2                                                       
CONECT    7    5    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 HMDB0244734 ((2S,4R)-4-Aminopyrrolidine-2-carboxylic acid)

COMPND    HMDB0244734
HETATM    1  N1  UNL     1      -2.168   1.234   0.353  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.338   0.202  -0.096  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.302   0.630  -1.164  1.00  0.00           C  
HETATM    4  N2  UNL     1       0.543  -0.643  -1.138  1.00  0.00           N  
HETATM    5  C3  UNL     1       0.709  -0.863   0.265  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.071  -0.704   0.653  1.00  0.00           C  
HETATM    7  O1  UNL     1       2.649  -1.629   1.334  1.00  0.00           O  
HETATM    8  O2  UNL     1       2.854   0.433   0.286  1.00  0.00           O  
HETATM    9  C5  UNL     1      -0.336  -0.167   1.054  1.00  0.00           C  
HETATM   10  H1  UNL     1      -2.730   1.621  -0.374  1.00  0.00           H  
HETATM   11  H2  UNL     1      -2.813   0.803   1.063  1.00  0.00           H  
HETATM   12  H3  UNL     1      -1.845  -0.715  -0.426  1.00  0.00           H  
HETATM   13  H4  UNL     1       0.408   1.346  -0.711  1.00  0.00           H  
HETATM   14  H5  UNL     1      -0.691   0.827  -2.128  1.00  0.00           H  
HETATM   15  H6  UNL     1      -0.091  -1.363  -1.547  1.00  0.00           H  
HETATM   16  H7  UNL     1       0.462  -1.990   0.467  1.00  0.00           H  
HETATM   17  H8  UNL     1       3.392   1.058   0.856  1.00  0.00           H  
HETATM   18  H9  UNL     1       0.050   0.771   1.449  1.00  0.00           H  
HETATM   19  H10 UNL     1      -0.824  -0.851   1.772  1.00  0.00           H  
CONECT    1    2   10   11
CONECT    2    3    9   12
CONECT    3    4   13   14
CONECT    4    5   15
CONECT    5    6    9   16
CONECT    6    7    7    8
CONECT    8   17
CONECT    9   18   19
END
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SMILES for HMDB0244734 ((2S,4R)-4-Aminopyrrolidine-2-carboxylic acid)

NC1CNC(C1)C(O)=O
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INCHI for HMDB0244734 ((2S,4R)-4-Aminopyrrolidine-2-carboxylic acid)

InChI=1S/C5H10N2O2/c6-3-1-4(5(8)9)7-2-3/h3-4,7H,1-2,6H2,(H,8,9)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
4-Aminopyrrolidine-2-carboxylateGenerator
4-APCAMeSH
Chemical FormulaC5H10N2O2
Average Molecular Weight130.147
Monoisotopic Molecular Weight130.07422757
IUPAC Name4-aminopyrrolidine-2-carboxylic acid
Traditional Name4-aminopyrrolidine-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
NC1CNC(C1)C(O)=O
InChI Identifier
InChI=1S/C5H10N2O2/c6-3-1-4(5(8)9)7-2-3/h3-4,7H,1-2,6H2,(H,8,9)
InChI KeySHINASQYHDCLEU-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
  • Pyrrolidine
  • Amino acid
  • Carboxylic acid
  • Azacycle
  • Organoheterocyclic compound
  • Secondary amine
  • Secondary aliphatic amine
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Organic oxygen compound
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Primary aliphatic amine
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • Amine
  • 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-3.2ALOGPS
logP-3.8ChemAxon
logS0.37ALOGPS
pKa (Strongest Acidic)1.91ChemAxon
pKa (Strongest Basic)10.83ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area75.35 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity31.04 m³·mol⁻¹ChemAxon
Polarizability12.85 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]+127.56430932474
DeepCCS[M-H]-124.830932474
DeepCCS[M-2H]-161.26730932474
DeepCCS[M+Na]+136.06130932474
AllCCS[M+H]+128.932859911
AllCCS[M+H-H2O]+124.232859911
AllCCS[M+NH4]+133.232859911
AllCCS[M+Na]+134.432859911
AllCCS[M-H]-123.132859911
AllCCS[M+Na-2H]-125.132859911
AllCCS[M+HCOO]-127.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(2S,4R)-4-Aminopyrrolidine-2-carboxylic acidNC1CNC(C1)C(O)=O2442.5Standard polar33892256
(2S,4R)-4-Aminopyrrolidine-2-carboxylic acidNC1CNC(C1)C(O)=O1296.7Standard non polar33892256
(2S,4R)-4-Aminopyrrolidine-2-carboxylic acidNC1CNC(C1)C(O)=O1573.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(2S,4R)-4-Aminopyrrolidine-2-carboxylic acid,2TMS,isomer #1C[Si](C)(C)NC1CNC(C(=O)O[Si](C)(C)C)C11552.4Semi standard non polar33892256
(2S,4R)-4-Aminopyrrolidine-2-carboxylic acid,2TMS,isomer #1C[Si](C)(C)NC1CNC(C(=O)O[Si](C)(C)C)C11549.7Standard non polar33892256
(2S,4R)-4-Aminopyrrolidine-2-carboxylic acid,2TMS,isomer #1C[Si](C)(C)NC1CNC(C(=O)O[Si](C)(C)C)C12278.4Standard polar33892256
(2S,4R)-4-Aminopyrrolidine-2-carboxylic acid,2TMS,isomer #2C[Si](C)(C)OC(=O)C1CC(N)CN1[Si](C)(C)C1499.5Semi standard non polar33892256
(2S,4R)-4-Aminopyrrolidine-2-carboxylic acid,2TMS,isomer #2C[Si](C)(C)OC(=O)C1CC(N)CN1[Si](C)(C)C1490.2Standard non polar33892256
(2S,4R)-4-Aminopyrrolidine-2-carboxylic acid,2TMS,isomer #2C[Si](C)(C)OC(=O)C1CC(N)CN1[Si](C)(C)C2091.9Standard polar33892256
(2S,4R)-4-Aminopyrrolidine-2-carboxylic acid,2TMS,isomer #3C[Si](C)(C)N(C1CNC(C(=O)O)C1)[Si](C)(C)C1720.2Semi standard non polar33892256
(2S,4R)-4-Aminopyrrolidine-2-carboxylic acid,2TMS,isomer #3C[Si](C)(C)N(C1CNC(C(=O)O)C1)[Si](C)(C)C1653.5Standard non polar33892256
(2S,4R)-4-Aminopyrrolidine-2-carboxylic acid,2TMS,isomer #3C[Si](C)(C)N(C1CNC(C(=O)O)C1)[Si](C)(C)C2589.6Standard polar33892256
(2S,4R)-4-Aminopyrrolidine-2-carboxylic acid,2TMS,isomer #4C[Si](C)(C)NC1CC(C(=O)O)N([Si](C)(C)C)C11612.2Semi standard non polar33892256
(2S,4R)-4-Aminopyrrolidine-2-carboxylic acid,2TMS,isomer #4C[Si](C)(C)NC1CC(C(=O)O)N([Si](C)(C)C)C11572.8Standard non polar33892256
(2S,4R)-4-Aminopyrrolidine-2-carboxylic acid,2TMS,isomer #4C[Si](C)(C)NC1CC(C(=O)O)N([Si](C)(C)C)C11996.7Standard polar33892256
(2S,4R)-4-Aminopyrrolidine-2-carboxylic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C1CC(N([Si](C)(C)C)[Si](C)(C)C)CN11703.5Semi standard non polar33892256
(2S,4R)-4-Aminopyrrolidine-2-carboxylic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C1CC(N([Si](C)(C)C)[Si](C)(C)C)CN11730.4Standard non polar33892256
(2S,4R)-4-Aminopyrrolidine-2-carboxylic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C1CC(N([Si](C)(C)C)[Si](C)(C)C)CN12047.8Standard polar33892256
(2S,4R)-4-Aminopyrrolidine-2-carboxylic acid,3TMS,isomer #2C[Si](C)(C)NC1CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)C11612.3Semi standard non polar33892256
(2S,4R)-4-Aminopyrrolidine-2-carboxylic acid,3TMS,isomer #2C[Si](C)(C)NC1CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)C11668.7Standard non polar33892256
(2S,4R)-4-Aminopyrrolidine-2-carboxylic acid,3TMS,isomer #2C[Si](C)(C)NC1CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)C11822.6Standard polar33892256
(2S,4R)-4-Aminopyrrolidine-2-carboxylic acid,3TMS,isomer #3C[Si](C)(C)N1CC(N([Si](C)(C)C)[Si](C)(C)C)CC1C(=O)O1749.4Semi standard non polar33892256
(2S,4R)-4-Aminopyrrolidine-2-carboxylic acid,3TMS,isomer #3C[Si](C)(C)N1CC(N([Si](C)(C)C)[Si](C)(C)C)CC1C(=O)O1747.8Standard non polar33892256
(2S,4R)-4-Aminopyrrolidine-2-carboxylic acid,3TMS,isomer #3C[Si](C)(C)N1CC(N([Si](C)(C)C)[Si](C)(C)C)CC1C(=O)O1972.0Standard polar33892256
(2S,4R)-4-Aminopyrrolidine-2-carboxylic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)C1CC(N([Si](C)(C)C)[Si](C)(C)C)CN1[Si](C)(C)C1789.0Semi standard non polar33892256
(2S,4R)-4-Aminopyrrolidine-2-carboxylic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)C1CC(N([Si](C)(C)C)[Si](C)(C)C)CN1[Si](C)(C)C1805.8Standard non polar33892256
(2S,4R)-4-Aminopyrrolidine-2-carboxylic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)C1CC(N([Si](C)(C)C)[Si](C)(C)C)CN1[Si](C)(C)C1813.8Standard polar33892256
(2S,4R)-4-Aminopyrrolidine-2-carboxylic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1CNC(C(=O)O[Si](C)(C)C(C)(C)C)C11984.3Semi standard non polar33892256
(2S,4R)-4-Aminopyrrolidine-2-carboxylic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1CNC(C(=O)O[Si](C)(C)C(C)(C)C)C11947.8Standard non polar33892256
(2S,4R)-4-Aminopyrrolidine-2-carboxylic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1CNC(C(=O)O[Si](C)(C)C(C)(C)C)C12288.0Standard polar33892256
(2S,4R)-4-Aminopyrrolidine-2-carboxylic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C1CC(N)CN1[Si](C)(C)C(C)(C)C1934.5Semi standard non polar33892256
(2S,4R)-4-Aminopyrrolidine-2-carboxylic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C1CC(N)CN1[Si](C)(C)C(C)(C)C1925.2Standard non polar33892256
(2S,4R)-4-Aminopyrrolidine-2-carboxylic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C1CC(N)CN1[Si](C)(C)C(C)(C)C2248.3Standard polar33892256
(2S,4R)-4-Aminopyrrolidine-2-carboxylic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C1CNC(C(=O)O)C1)[Si](C)(C)C(C)(C)C2140.1Semi standard non polar33892256
(2S,4R)-4-Aminopyrrolidine-2-carboxylic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C1CNC(C(=O)O)C1)[Si](C)(C)C(C)(C)C2081.6Standard non polar33892256
(2S,4R)-4-Aminopyrrolidine-2-carboxylic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C1CNC(C(=O)O)C1)[Si](C)(C)C(C)(C)C2455.3Standard polar33892256
(2S,4R)-4-Aminopyrrolidine-2-carboxylic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC1CC(C(=O)O)N([Si](C)(C)C(C)(C)C)C12078.9Semi standard non polar33892256
(2S,4R)-4-Aminopyrrolidine-2-carboxylic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC1CC(C(=O)O)N([Si](C)(C)C(C)(C)C)C12013.3Standard non polar33892256
(2S,4R)-4-Aminopyrrolidine-2-carboxylic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC1CC(C(=O)O)N([Si](C)(C)C(C)(C)C)C12218.8Standard polar33892256
(2S,4R)-4-Aminopyrrolidine-2-carboxylic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CN12325.9Semi standard non polar33892256
(2S,4R)-4-Aminopyrrolidine-2-carboxylic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CN12329.5Standard non polar33892256
(2S,4R)-4-Aminopyrrolidine-2-carboxylic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CN12274.4Standard polar33892256
(2S,4R)-4-Aminopyrrolidine-2-carboxylic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C12263.9Semi standard non polar33892256
(2S,4R)-4-Aminopyrrolidine-2-carboxylic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C12271.4Standard non polar33892256
(2S,4R)-4-Aminopyrrolidine-2-carboxylic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C12207.1Standard polar33892256
(2S,4R)-4-Aminopyrrolidine-2-carboxylic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC1C(=O)O2381.1Semi standard non polar33892256
(2S,4R)-4-Aminopyrrolidine-2-carboxylic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC1C(=O)O2374.8Standard non polar33892256
(2S,4R)-4-Aminopyrrolidine-2-carboxylic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC1C(=O)O2301.9Standard polar33892256
(2S,4R)-4-Aminopyrrolidine-2-carboxylic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CN1[Si](C)(C)C(C)(C)C2643.3Semi standard non polar33892256
(2S,4R)-4-Aminopyrrolidine-2-carboxylic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CN1[Si](C)(C)C(C)(C)C2572.3Standard non polar33892256
(2S,4R)-4-Aminopyrrolidine-2-carboxylic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CN1[Si](C)(C)C(C)(C)C2256.6Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (2S,4R)-4-Aminopyrrolidine-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a73-9100000000-443528685a3e578014c52021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S,4R)-4-Aminopyrrolidine-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S,4R)-4-Aminopyrrolidine-2-carboxylic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S,4R)-4-Aminopyrrolidine-2-carboxylic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S,4R)-4-Aminopyrrolidine-2-carboxylic acid GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S,4R)-4-Aminopyrrolidine-2-carboxylic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S,4R)-4-Aminopyrrolidine-2-carboxylic acid GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S,4R)-4-Aminopyrrolidine-2-carboxylic acid GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2S,4R)-4-Aminopyrrolidine-2-carboxylic acid 10V, Positive-QTOFsplash10-01q9-1900000000-af325001e499365a875b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2S,4R)-4-Aminopyrrolidine-2-carboxylic acid 20V, Positive-QTOFsplash10-014i-9100000000-c118a75eeddc9aa8f6f02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2S,4R)-4-Aminopyrrolidine-2-carboxylic acid 40V, Positive-QTOFsplash10-066u-9000000000-3bb552319832424fadc22021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2S,4R)-4-Aminopyrrolidine-2-carboxylic acid 10V, Negative-QTOFsplash10-004i-0900000000-5642c34036cc5881cfc22021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2S,4R)-4-Aminopyrrolidine-2-carboxylic acid 20V, Negative-QTOFsplash10-004i-4900000000-a8fd61de9b7d4f8ceab62021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2S,4R)-4-Aminopyrrolidine-2-carboxylic acid 40V, Negative-QTOFsplash10-000x-9100000000-15ee6a9031c01e962ddb2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart 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 ID110927
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound124558
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 ]