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Showing metabocard for 1-Hydroxypyrrolidine-3-carboxylic acid (HMDB0243902)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:07:07 UTC
Update Date2021-09-26 22:51:15 UTC
HMDB IDHMDB0243902
Secondary Accession NumbersNone
Metabolite Identification
Common Name1-Hydroxypyrrolidine-3-carboxylic acid
Description1-Hydroxypyrrolidine-3-carboxylic acid belongs to the class of organic compounds known as pyrrolidine carboxylic acids. Pyrrolidine carboxylic acids are compounds containing a pyrrolidine ring which bears a carboxylic acid. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms. Based on a literature review a significant number of articles have been published on 1-Hydroxypyrrolidine-3-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-hydroxypyrrolidine-3-carboxylic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Hydroxypyrrolidine-3-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 HMDB0243902 (1-Hydroxypyrrolidine-3-carboxylic acid)


  Mrv1652309102123072D          

  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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    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  2  0  0  0  0
  6  8  1  0  0  0  0
  3  9  1  0  0  0  0
M  END
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3D MOL for HMDB0243902 (1-Hydroxypyrrolidine-3-carboxylic acid)

HMDB0243902
     RDKit          3D
1-Hydroxypyrrolidine-3-carboxylic acid
 18 18  0  0  0  0  0  0  0  0999 V2000
    1.7097   -1.5720    0.4144 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7088   -0.3829    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6522    0.5199    0.4804 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6785    0.0774   -0.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0833    1.1966   -0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8544    0.3461    0.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4231   -0.6653   -0.1050 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5550   -0.2091   -0.6846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3965   -0.9603   -1.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4703    0.2760    1.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0976    0.4250   -1.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288    1.8739    0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8129    1.6812   -0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1002   -0.1638    1.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6020    0.9105    1.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3454   -0.4042   -0.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0068   -1.9966   -0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7798   -0.9521   -2.1182 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
  7  9  1  0
  9  4  1  0
  3 10  1  0
  4 11  1  0
  5 12  1  0
  5 13  1  0
  6 14  1  0
  6 15  1  0
  8 16  1  0
  9 17  1  0
  9 18  1  0
M  END
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3D SDF for HMDB0243902 (1-Hydroxypyrrolidine-3-carboxylic acid)


  Mrv1652309102123072D          

  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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    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  2  0  0  0  0
  6  8  1  0  0  0  0
  3  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243902

> <DATABASE_NAME>
hmdb

> <SMILES>
ON1CCC(C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO3/c7-5(8)4-1-2-6(9)3-4/h4,9H,1-3H2,(H,7,8)

> <INCHI_KEY>
JZXANYITMLZXFM-UHFFFAOYSA-N

> <FORMULA>
C5H9NO3

> <MOLECULAR_WEIGHT>
131.131

> <EXACT_MASS>
131.058243154

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
12.312377227355665

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-hydroxypyrrolidine-3-carboxylic acid

> <ALOGPS_LOGP>
-0.95

> <JCHEM_LOGP>
-0.9913130131627641

> <ALOGPS_LOGS>
0.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.577612060997886

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.302380553243054

> <JCHEM_PKA_STRONGEST_BASIC>
2.565694026227415

> <JCHEM_POLAR_SURFACE_AREA>
60.77000000000001

> <JCHEM_REFRACTIVITY>
30.0849

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.22e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-hydroxypyrrolidine-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0243902 (1-Hydroxypyrrolidine-3-carboxylic acid)

HMDB0243902
     RDKit          3D
1-Hydroxypyrrolidine-3-carboxylic acid
 18 18  0  0  0  0  0  0  0  0999 V2000
    1.7097   -1.5720    0.4144 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7088   -0.3829    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6522    0.5199    0.4804 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6785    0.0774   -0.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0833    1.1966   -0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8544    0.3461    0.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4231   -0.6653   -0.1050 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5550   -0.2091   -0.6846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3965   -0.9603   -1.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4703    0.2760    1.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0976    0.4250   -1.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288    1.8739    0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8129    1.6812   -0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1002   -0.1638    1.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6020    0.9105    1.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3454   -0.4042   -0.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0068   -1.9966   -0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7798   -0.9521   -2.1182 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
  7  9  1  0
  9  4  1  0
  3 10  1  0
  4 11  1  0
  5 12  1  0
  5 13  1  0
  6 14  1  0
  6 15  1  0
  8 16  1  0
  9 17  1  0
  9 18  1  0
M  END
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PDB for HMDB0243902 (1-Hydroxypyrrolidine-3-carboxylic acid)

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-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  O   UNK     0       2.393   4.390   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -0.274   4.390   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -0.615  -1.536   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    1    6                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    3                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0243902 (1-Hydroxypyrrolidine-3-carboxylic acid)

COMPND    HMDB0243902
HETATM    1  O1  UNL     1       1.710  -1.572   0.414  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.709  -0.383   0.029  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.652   0.520   0.480  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.678   0.077  -0.931  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.083   1.197  -0.218  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.854   0.346   0.780  1.00  0.00           C  
HETATM    7  N1  UNL     1      -1.423  -0.665  -0.105  1.00  0.00           N  
HETATM    8  O3  UNL     1      -2.555  -0.209  -0.685  1.00  0.00           O  
HETATM    9  C5  UNL     1      -0.396  -0.960  -1.084  1.00  0.00           C  
HETATM   10  H1  UNL     1       3.470   0.276   1.014  1.00  0.00           H  
HETATM   11  H2  UNL     1       1.098   0.425  -1.889  1.00  0.00           H  
HETATM   12  H3  UNL     1       0.629   1.874   0.246  1.00  0.00           H  
HETATM   13  H4  UNL     1      -0.813   1.681  -0.888  1.00  0.00           H  
HETATM   14  H5  UNL     1      -0.100  -0.164   1.412  1.00  0.00           H  
HETATM   15  H6  UNL     1      -1.602   0.910   1.318  1.00  0.00           H  
HETATM   16  H7  UNL     1      -3.345  -0.404  -0.120  1.00  0.00           H  
HETATM   17  H8  UNL     1       0.007  -1.997  -0.885  1.00  0.00           H  
HETATM   18  H9  UNL     1      -0.780  -0.952  -2.118  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   10
CONECT    4    5    9   11
CONECT    5    6   12   13
CONECT    6    7   14   15
CONECT    7    8    9
CONECT    8   16
CONECT    9   17   18
END
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SMILES for HMDB0243902 (1-Hydroxypyrrolidine-3-carboxylic acid)

ON1CCC(C1)C(O)=O
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INCHI for HMDB0243902 (1-Hydroxypyrrolidine-3-carboxylic acid)

InChI=1S/C5H9NO3/c7-5(8)4-1-2-6(9)3-4/h4,9H,1-3H2,(H,7,8)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1-Hydroxypyrrolidine-3-carboxylateGenerator
Chemical FormulaC5H9NO3
Average Molecular Weight131.131
Monoisotopic Molecular Weight131.058243154
IUPAC Name1-hydroxypyrrolidine-3-carboxylic acid
Traditional Name1-hydroxypyrrolidine-3-carboxylic acid
CAS Registry NumberNot Available
SMILES
ON1CCC(C1)C(O)=O
InChI Identifier
InChI=1S/C5H9NO3/c7-5(8)4-1-2-6(9)3-4/h4,9H,1-3H2,(H,7,8)
InChI KeyJZXANYITMLZXFM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrrolidine carboxylic acids. Pyrrolidine carboxylic acids are compounds containing a pyrrolidine ring which bears a carboxylic acid. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrrolidines
Sub ClassPyrrolidine carboxylic acids and derivatives
Direct ParentPyrrolidine carboxylic acids
Alternative Parents
Substituents
  • Pyrrolidine carboxylic acid
  • Azacycle
  • N-organohydroxylamine
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • 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-0.95ALOGPS
logP-0.99ChemAxon
logS0.85ALOGPS
pKa (Strongest Acidic)4.3ChemAxon
pKa (Strongest Basic)2.57ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area60.77 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity30.08 m³·mol⁻¹ChemAxon
Polarizability12.31 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]+125.17430932474
DeepCCS[M-H]-122.37430932474
DeepCCS[M-2H]-158.77330932474
DeepCCS[M+Na]+133.56930932474
AllCCS[M+H]+127.832859911
AllCCS[M+H-H2O]+123.232859911
AllCCS[M+NH4]+132.132859911
AllCCS[M+Na]+133.432859911
AllCCS[M-H]-124.332859911
AllCCS[M+Na-2H]-126.432859911
AllCCS[M+HCOO]-128.832859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20228.6325 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.65 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid429.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid298.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid74.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid181.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid58.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid240.6 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid249.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)638.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid558.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid73.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid822.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid182.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid211.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate623.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA298.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water293.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-Hydroxypyrrolidine-3-carboxylic acidON1CCC(C1)C(O)=O2521.1Standard polar33892256
1-Hydroxypyrrolidine-3-carboxylic acidON1CCC(C1)C(O)=O1286.1Standard non polar33892256
1-Hydroxypyrrolidine-3-carboxylic acidON1CCC(C1)C(O)=O1373.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Hydroxypyrrolidine-3-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-004r-9100000000-48c922b46146588fce122021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Hydroxypyrrolidine-3-carboxylic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Hydroxypyrrolidine-3-carboxylic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Hydroxypyrrolidine-3-carboxylic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Hydroxypyrrolidine-3-carboxylic acid 10V, Positive-QTOFsplash10-001i-4900000000-eb95d7a8314c376170a32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Hydroxypyrrolidine-3-carboxylic acid 20V, Positive-QTOFsplash10-03yj-9400000000-6bcb3d71f2041b4842d32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Hydroxypyrrolidine-3-carboxylic acid 40V, Positive-QTOFsplash10-0a4j-9000000000-7e67b497365dc5b2de222021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Hydroxypyrrolidine-3-carboxylic acid 10V, Negative-QTOFsplash10-01q9-0900000000-0e71db40d46d4c2296422021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Hydroxypyrrolidine-3-carboxylic acid 20V, Negative-QTOFsplash10-0002-9100000000-9d734be3f4afce12d70a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Hydroxypyrrolidine-3-carboxylic acid 40V, Negative-QTOFsplash10-0006-9000000000-ff0780a778c3fd4378332021-10-12Wishart 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 ID28577661
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53983521
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 ]