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Showing metabocard for 6-Oxopiperidine-2-carboxylic acid (HMDB0061705)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2014-04-16 20:46:21 UTC
Update Date2023-02-21 17:30:25 UTC
HMDB IDHMDB0061705
Secondary Accession Numbers
  • HMDB61705
Metabolite Identification
Common Name6-Oxopiperidine-2-carboxylic acid
Description6-Oxopiperidine-2-carboxylic acid, also known as 6-Oxo-pipecolinic acid, or 6-Oxo-piperidine-2-carboxylic acid, is associated with penicillin V in the production on Penicillium chrysogenum fermentations. Analysis of a 13C NMR spectrum of a concentrated broth from Penicillium chrysogenum fermentation revealed the presence of penicillin V and 6-oxo-piperidine-2-carboxylic acid(1) as the principal constituents. The latter lactam, identical to an authentic sample prepared by the cyclization of alpha-aminoadipic acid was present to the extent of 28 mol% of penicillin V. The lactam isolated form the broth was nearly racemic, having a slight excess of the L-isomer. This isolation provides further evidence regarding the biosynthetic precursors of the hydrophobic penicillins. (PMID: 6788737
Structure
Data?1677000625
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0061705 (6-Oxopiperidine-2-carboxylic acid)


  Mrv0541 09041212412D          

 10 10  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
M  END
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3D MOL for HMDB0061705 (6-Oxopiperidine-2-carboxylic acid)

HMDB0061705
     RDKit          3D
6-Oxopiperidine-2-carboxylic acid
 19 19  0  0  0  0  0  0  0  0999 V2000
    2.9682   -0.2795   -0.4071 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0326    0.4223    0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1569    1.0425    1.2786 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8026    0.5313   -0.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3162   -0.8342   -1.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8954   -1.2931   -0.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1296   -0.5444    0.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1342    0.9135    0.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1011    1.7348    1.1653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2068    1.3450   -0.1810 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9654    1.5526    1.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1243    1.0691   -1.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1404   -1.5524   -0.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1120   -0.8685   -2.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8722   -2.3725   -0.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8102   -1.1495   -1.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1172   -0.8236    1.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3438   -0.7781    1.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0082    1.8850    0.7188 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
  8 10  2  0
 10  4  1  0
  3 11  1  0
  4 12  1  0
  5 13  1  0
  5 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  9 19  1  0
M  END
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3D SDF for HMDB0061705 (6-Oxopiperidine-2-carboxylic acid)


  Mrv0541 09041212412D          

 10 10  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061705

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1CCCC(O)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H9NO3/c8-5-3-1-2-4(7-5)6(9)10/h4H,1-3H2,(H,7,8)(H,9,10)

> <INCHI_KEY>
FZXCPFJMYOQZCA-UHFFFAOYSA-N

> <FORMULA>
C6H9NO3

> <MOLECULAR_WEIGHT>
143.1406

> <EXACT_MASS>
143.058243159

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
13.591114216564492

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-hydroxy-2,3,4,5-tetrahydropyridine-2-carboxylic acid

> <ALOGPS_LOGP>
-0.45

> <JCHEM_LOGP>
0.37450308966666673

> <ALOGPS_LOGS>
-1.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.452918260085007

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.802293465918679

> <JCHEM_PKA_STRONGEST_BASIC>
1.181689703771606

> <JCHEM_POLAR_SURFACE_AREA>
69.89

> <JCHEM_REFRACTIVITY>
33.2105

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxy-2,3,4,5-tetrahydropyridine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0061705 (6-Oxopiperidine-2-carboxylic acid)

HMDB0061705
     RDKit          3D
6-Oxopiperidine-2-carboxylic acid
 19 19  0  0  0  0  0  0  0  0999 V2000
    2.9682   -0.2795   -0.4071 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0326    0.4223    0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1569    1.0425    1.2786 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8026    0.5313   -0.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3162   -0.8342   -1.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8954   -1.2931   -0.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1296   -0.5444    0.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1342    0.9135    0.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1011    1.7348    1.1653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2068    1.3450   -0.1810 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9654    1.5526    1.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1243    1.0691   -1.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1404   -1.5524   -0.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1120   -0.8685   -2.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8722   -2.3725   -0.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8102   -1.1495   -1.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1172   -0.8236    1.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3438   -0.7781    1.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0082    1.8850    0.7188 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
  8 10  2  0
 10  4  1  0
  3 11  1  0
  4 12  1  0
  5 13  1  0
  5 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  9 19  1  0
M  END
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PDB for HMDB0061705 (6-Oxopiperidine-2-carboxylic acid)

HEADER    PROTEIN                                 04-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6    7                                                  
CONECT    5    3    7    8                                                  
CONECT    6    4    9   10                                                  
CONECT    7    4    5                                                       
CONECT    8    5                                                            
CONECT    9    6                                                            
CONECT   10    6                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0061705 (6-Oxopiperidine-2-carboxylic acid)

COMPND    HMDB0061705
HETATM    1  O1  UNL     1       2.968  -0.279  -0.407  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.033   0.422   0.060  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.157   1.043   1.279  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.803   0.531  -0.787  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.316  -0.834  -1.178  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.895  -1.293  -0.425  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.130  -0.544   0.859  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.134   0.913   0.593  1.00  0.00           C  
HETATM    9  O3  UNL     1      -2.101   1.735   1.165  1.00  0.00           O  
HETATM   10  N1  UNL     1      -0.207   1.345  -0.181  1.00  0.00           N  
HETATM   11  H1  UNL     1       2.965   1.553   1.597  1.00  0.00           H  
HETATM   12  H2  UNL     1       1.124   1.069  -1.705  1.00  0.00           H  
HETATM   13  H3  UNL     1       1.140  -1.552  -0.989  1.00  0.00           H  
HETATM   14  H4  UNL     1       0.112  -0.869  -2.268  1.00  0.00           H  
HETATM   15  H5  UNL     1      -0.872  -2.373  -0.165  1.00  0.00           H  
HETATM   16  H6  UNL     1      -1.810  -1.150  -1.045  1.00  0.00           H  
HETATM   17  H7  UNL     1      -2.117  -0.824   1.256  1.00  0.00           H  
HETATM   18  H8  UNL     1      -0.344  -0.778   1.621  1.00  0.00           H  
HETATM   19  H9  UNL     1      -3.008   1.885   0.719  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   11
CONECT    4    5   10   12
CONECT    5    6   13   14
CONECT    6    7   15   16
CONECT    7    8   17   18
CONECT    8    9   10   10
CONECT    9   19
END
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SMILES for HMDB0061705 (6-Oxopiperidine-2-carboxylic acid)

OC(=O)C1CCCC(O)=N1
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INCHI for HMDB0061705 (6-Oxopiperidine-2-carboxylic acid)

InChI=1S/C6H9NO3/c8-5-3-1-2-4(7-5)6(9)10/h4H,1-3H2,(H,7,8)(H,9,10)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Adipo-2,6-lactamChEBI
Cyclic alpha-aminoadipic acidChEBI
Cyclic a-aminoadipateGenerator
Cyclic a-aminoadipic acidGenerator
Cyclic alpha-aminoadipateGenerator
Cyclic α-aminoadipateGenerator
Cyclic α-aminoadipic acidGenerator
6-Oxopiperidine-2-carboxylateGenerator
6-OPCAHMDB
Chemical FormulaC6H9NO3
Average Molecular Weight143.1406
Monoisotopic Molecular Weight143.058243159
IUPAC Name6-hydroxy-2,3,4,5-tetrahydropyridine-2-carboxylic acid
Traditional Name6-hydroxy-2,3,4,5-tetrahydropyridine-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C1CCCC(O)=N1
InChI Identifier
InChI=1S/C6H9NO3/c8-5-3-1-2-4(7-5)6(9)10/h4H,1-3H2,(H,7,8)(H,9,10)
InChI KeyFZXCPFJMYOQZCA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids and derivatives
Alternative Parents
Substituents
  • Alpha-amino acid or derivatives
  • Piperidinecarboxylic acid
  • Delta-lactam
  • Piperidinone
  • Piperidine
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Lactam
  • Azacycle
  • Organoheterocyclic compound
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organopnictogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • 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
Water Solubility80.9 g/LALOGPS
logP-0.45ALOGPS
logP0.37ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)3.8ChemAxon
pKa (Strongest Basic)1.18ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area69.89 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity33.21 m³·mol⁻¹ChemAxon
Polarizability13.59 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
DarkChem[M+H]+130.73531661259
DarkChem[M-H]-124.92831661259
DeepCCS[M+H]+130.86230932474
DeepCCS[M-H]-127.08730932474
DeepCCS[M-2H]-164.47930932474
DeepCCS[M+Na]+139.8530932474
AllCCS[M+H]+131.232859911
AllCCS[M+H-H2O]+126.632859911
AllCCS[M+NH4]+135.532859911
AllCCS[M+Na]+136.832859911
AllCCS[M-H]-126.632859911
AllCCS[M+Na-2H]-128.232859911
AllCCS[M+HCOO]-130.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
6-Oxopiperidine-2-carboxylic acidOC(=O)C1CCCC(O)=N12470.2Standard polar33892256
6-Oxopiperidine-2-carboxylic acidOC(=O)C1CCCC(O)=N11297.1Standard non polar33892256
6-Oxopiperidine-2-carboxylic acidOC(=O)C1CCCC(O)=N11379.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
6-Oxopiperidine-2-carboxylic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)C1CCCC(O)=N11506.3Semi standard non polar33892256
6-Oxopiperidine-2-carboxylic acid,1TMS,isomer #2C[Si](C)(C)OC1=NC(C(=O)O)CCC11536.2Semi standard non polar33892256
6-Oxopiperidine-2-carboxylic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C1CCCC(O[Si](C)(C)C)=N11531.8Semi standard non polar33892256
6-Oxopiperidine-2-carboxylic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1CCCC(O)=N11725.8Semi standard non polar33892256
6-Oxopiperidine-2-carboxylic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=NC(C(=O)O)CCC11752.1Semi standard non polar33892256
6-Oxopiperidine-2-carboxylic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1CCCC(O[Si](C)(C)C(C)(C)C)=N11961.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 6-Oxopiperidine-2-carboxylic acid GC-MS (2 TMS)splash10-00di-0910000000-e1a84a0f399233af243b2014-06-16HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Oxopiperidine-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-9000000000-6c85b030342845bd74892017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Oxopiperidine-2-carboxylic acid GC-MS (2 TMS) - 70eV, Positivesplash10-00di-9820000000-990a9ccabd6b6452eee72017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Oxopiperidine-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Oxopiperidine-2-carboxylic acid 10V, Positive-QTOFsplash10-002f-2900000000-6588f049b40e02e29eae2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Oxopiperidine-2-carboxylic acid 20V, Positive-QTOFsplash10-0002-9500000000-6b8ec6a32aba85eb3c6c2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Oxopiperidine-2-carboxylic acid 40V, Positive-QTOFsplash10-0006-9000000000-74f37001e21c624d28a82017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Oxopiperidine-2-carboxylic acid 10V, Negative-QTOFsplash10-0006-2900000000-7dfb62fc19010ce01fff2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Oxopiperidine-2-carboxylic acid 20V, Negative-QTOFsplash10-006y-7900000000-6809fb9c5b328bf425662017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Oxopiperidine-2-carboxylic acid 40V, Negative-QTOFsplash10-0006-9000000000-5e3f546a95b70a150f152017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Oxopiperidine-2-carboxylic acid 10V, Negative-QTOFsplash10-0006-1900000000-35c5b267ed77dc98609f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Oxopiperidine-2-carboxylic acid 20V, Negative-QTOFsplash10-0007-8900000000-0619fe86e422961909c32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Oxopiperidine-2-carboxylic acid 40V, Negative-QTOFsplash10-0006-9000000000-a5ddd9458453d43e37502021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Oxopiperidine-2-carboxylic acid 10V, Positive-QTOFsplash10-0002-9400000000-38a24d0b612d5abede7a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Oxopiperidine-2-carboxylic acid 20V, Positive-QTOFsplash10-0002-9000000000-6b8e9c25d01a706ba01f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Oxopiperidine-2-carboxylic acid 40V, Positive-QTOFsplash10-006y-9000000000-674111947f08339c28612021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Quadrupole Ion Trap, ESI+, Adduct: [M+H]+)2022-02-11FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Feces
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer		 details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease References
Colorectal cancer
  1. Sinha R, Ahn J, Sampson JN, Shi J, Yu G, Xiong X, Hayes RB, Goedert JJ: Fecal Microbiota, Fecal Metabolome, and Colorectal Cancer Interrelations. PLoS One. 2016 Mar 25;11(3):e0152126. doi: 10.1371/journal.pone.0152126. eCollection 2016. [PubMed:27015276 ]
  2. Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3014237
PDB IDNot Available
ChEBI ID87998
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. Brundidge SP, Gaeta FC, Hook DJ, Sapino C Jr, Elander RP, Morin RB: Association of 6-oxo-piperidine-2-carboxylic acid with penicillin V. Production on Penicillium chrysogenum fermentations. J Antibiot (Tokyo). 1980 Nov;33(11):1348-51. [PubMed:6788737 ]