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Showing metabocard for L-trans-5-Hydroxy-2-piperidinecarboxylic acid (HMDB0029426)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:30:21 UTC
Update Date2022-03-07 02:52:09 UTC
HMDB IDHMDB0029426
Secondary Accession Numbers
  • HMDB29426
Metabolite Identification
Common NameL-trans-5-Hydroxy-2-piperidinecarboxylic acid
DescriptionL-trans-5-Hydroxy-2-piperidinecarboxylic acid, also known as 5-hydroxypipecolate, belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). L-trans-5-Hydroxy-2-piperidinecarboxylic acid is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on L-trans-5-Hydroxy-2-piperidinecarboxylic acid.
Structure
Data?1582753416
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029426 (L-trans-5-Hydroxy-2-piperidinecarboxylic acid)


  Mrv0541 02241210422D          

 10 10  0  0  0  0            999 V2000
   -0.7015   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7015    0.2065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015    0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409   -1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409   -1.8572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7015    1.8572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409    1.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015    1.8572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
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3D MOL for HMDB0029426 (L-trans-5-Hydroxy-2-piperidinecarboxylic acid)

HMDB0029426
     RDKit          3D
L-trans-5-Hydroxy-2-piperidinecarboxylic acid
 21 21  0  0  0  0  0  0  0  0999 V2000
    3.0733    1.0056   -0.2651 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4434    0.1353    0.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0528   -0.8248    1.1806 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9742    0.1544    0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3947   -1.1092   -0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0879   -1.0812    0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7322    0.2302   -0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5618    0.2122   -1.2379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8822    1.4292   -0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4765    1.2127   -0.5557 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6269   -1.5133    0.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5686    0.2421    1.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8756   -1.9896    0.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369   -1.1139   -1.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1797   -1.5062    1.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5604   -1.8536   -0.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4550    0.3552    0.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4185   -0.2152   -1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3128    2.1888   -0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8406    1.9545    0.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0081    2.0868   -0.4739 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 10  1  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
  8 18  1  0
  9 19  1  0
  9 20  1  0
 10 21  1  0
M  END
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3D SDF for HMDB0029426 (L-trans-5-Hydroxy-2-piperidinecarboxylic acid)


  Mrv0541 02241210422D          

 10 10  0  0  0  0            999 V2000
   -0.7015   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7015    0.2065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015    0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409   -1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409   -1.8572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7015    1.8572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409    1.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015    1.8572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029426

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1CCC(NC1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO3/c8-4-1-2-5(6(9)10)7-3-4/h4-5,7-8H,1-3H2,(H,9,10)

> <INCHI_KEY>
RKEYKDXXZCICFZ-UHFFFAOYSA-N

> <FORMULA>
C6H11NO3

> <MOLECULAR_WEIGHT>
145.1564

> <EXACT_MASS>
145.073893223

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
14.380955833404975

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxypiperidine-2-carboxylic acid

> <ALOGPS_LOGP>
-2.97

> <JCHEM_LOGP>
-3.1987333114645162

> <ALOGPS_LOGS>
0.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.89594218630327

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7813913645023671

> <JCHEM_PKA_STRONGEST_BASIC>
9.787525750840254

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
34.0268

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.58e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxypiperidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0029426 (L-trans-5-Hydroxy-2-piperidinecarboxylic acid)

HMDB0029426
     RDKit          3D
L-trans-5-Hydroxy-2-piperidinecarboxylic acid
 21 21  0  0  0  0  0  0  0  0999 V2000
    3.0733    1.0056   -0.2651 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4434    0.1353    0.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0528   -0.8248    1.1806 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9742    0.1544    0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3947   -1.1092   -0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0879   -1.0812    0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7322    0.2302   -0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5618    0.2122   -1.2379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8822    1.4292   -0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4765    1.2127   -0.5557 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6269   -1.5133    0.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5686    0.2421    1.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8756   -1.9896    0.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369   -1.1139   -1.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1797   -1.5062    1.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5604   -1.8536   -0.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4550    0.3552    0.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4185   -0.2152   -1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3128    2.1888   -0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8406    1.9545    0.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0081    2.0868   -0.4739 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 10  1  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
  8 18  1  0
  9 19  1  0
  9 20  1  0
 10 21  1  0
M  END
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PDB for HMDB0029426 (L-trans-5-Hydroxy-2-piperidinecarboxylic acid)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.309  -1.155   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -1.309   0.385   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       0.076   1.155   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.309   0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.309  -1.155   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.076  -1.925   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.076  -3.467   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -1.309   3.467   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.076   2.696   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.309   3.467   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6                                                            
CONECT    8    9                                                            
CONECT    9    3    8   10                                                  
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0029426 (L-trans-5-Hydroxy-2-piperidinecarboxylic acid)

COMPND    HMDB0029426
HETATM    1  O1  UNL     1       3.073   1.006  -0.265  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.443   0.135   0.392  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.053  -0.825   1.181  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.974   0.154   0.305  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.395  -1.109  -0.283  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.088  -1.081   0.031  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.732   0.230  -0.093  1.00  0.00           C  
HETATM    8  O3  UNL     1      -2.562   0.212  -1.238  1.00  0.00           O  
HETATM    9  C6  UNL     1      -0.882   1.429  -0.153  1.00  0.00           C  
HETATM   10  N1  UNL     1       0.476   1.213  -0.556  1.00  0.00           N  
HETATM   11  H1  UNL     1       3.627  -1.513   0.711  1.00  0.00           H  
HETATM   12  H2  UNL     1       0.569   0.242   1.338  1.00  0.00           H  
HETATM   13  H3  UNL     1       0.876  -1.990   0.153  1.00  0.00           H  
HETATM   14  H4  UNL     1       0.537  -1.114  -1.390  1.00  0.00           H  
HETATM   15  H5  UNL     1      -1.180  -1.506   1.073  1.00  0.00           H  
HETATM   16  H6  UNL     1      -1.560  -1.854  -0.624  1.00  0.00           H  
HETATM   17  H7  UNL     1      -2.455   0.355   0.767  1.00  0.00           H  
HETATM   18  H8  UNL     1      -3.419  -0.215  -1.017  1.00  0.00           H  
HETATM   19  H9  UNL     1      -1.313   2.189  -0.861  1.00  0.00           H  
HETATM   20  H10 UNL     1      -0.841   1.955   0.838  1.00  0.00           H  
HETATM   21  H11 UNL     1       1.008   2.087  -0.474  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    9   17
CONECT    8   18
CONECT    9   10   19   20
CONECT   10   21
END
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SMILES for HMDB0029426 (L-trans-5-Hydroxy-2-piperidinecarboxylic acid)

OC1CCC(NC1)C(O)=O
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INCHI for HMDB0029426 (L-trans-5-Hydroxy-2-piperidinecarboxylic acid)

InChI=1S/C6H11NO3/c8-4-1-2-5(6(9)10)7-3-4/h4-5,7-8H,1-3H2,(H,9,10)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
L-trans-5-Hydroxy-2-piperidinecarboxylateGenerator
L-trans-5-Hydroxypipecolic acidHMDB
5-Hydroxypipecolic acid, cis-isomerHMDB
5-Hydroxypipecolic acid, ion (1-)-cis-isomerHMDB
5-Hydroxypipecolic acid, trans-isomerHMDB
5-HydroxypipecolateHMDB
5-Hydroxypipecolic acidHMDB
Chemical FormulaC6H11NO3
Average Molecular Weight145.1564
Monoisotopic Molecular Weight145.073893223
IUPAC Name5-hydroxypiperidine-2-carboxylic acid
Traditional Name5-hydroxypiperidine-2-carboxylic acid
CAS Registry Number50439-45-7
SMILES
OC1CCC(NC1)C(O)=O
InChI Identifier
InChI=1S/C6H11NO3/c8-4-1-2-5(6(9)10)7-3-4/h4-5,7-8H,1-3H2,(H,9,10)
InChI KeyRKEYKDXXZCICFZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids
Alternative Parents
Substituents
  • Alpha-amino acid
  • Piperidinecarboxylic acid
  • Piperidine
  • 1,2-aminoalcohol
  • Amino acid
  • Secondary alcohol
  • Carboxylic acid
  • Secondary aliphatic amine
  • Monocarboxylic acid or derivatives
  • Secondary amine
  • Organoheterocyclic compound
  • Azacycle
  • Organooxygen compound
  • Organonitrogen compound
  • Alcohol
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Amine
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point235 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility258 g/LALOGPS
logP-3ALOGPS
logP-3.2ChemAxon
logS0.25ALOGPS
pKa (Strongest Acidic)1.78ChemAxon
pKa (Strongest Basic)9.79ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area69.56 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity34.03 m³·mol⁻¹ChemAxon
Polarizability14.38 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]+131.74131661259
DarkChem[M-H]-128.32231661259
DeepCCS[M+H]+128.34530932474
DeepCCS[M-H]-125.56730932474
DeepCCS[M-2H]-162.06930932474
DeepCCS[M+Na]+136.90730932474
AllCCS[M+H]+132.132859911
AllCCS[M+H-H2O]+127.532859911
AllCCS[M+NH4]+136.332859911
AllCCS[M+Na]+137.532859911
AllCCS[M-H]-127.832859911
AllCCS[M+Na-2H]-129.532859911
AllCCS[M+HCOO]-131.432859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.0.92 minutes32390414
Predicted by Siyang on May 30, 20229.002 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20227.47 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid400.8 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid467.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid292.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid47.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid178.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid58.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid283.1 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 Acid225.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)807.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid568.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid38.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid667.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid190.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid243.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate816.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA490.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water355.9 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
L-trans-5-Hydroxy-2-piperidinecarboxylic acidOC1CCC(NC1)C(O)=O2560.3Standard polar33892256
L-trans-5-Hydroxy-2-piperidinecarboxylic acidOC1CCC(NC1)C(O)=O1337.3Standard non polar33892256
L-trans-5-Hydroxy-2-piperidinecarboxylic acidOC1CCC(NC1)C(O)=O1439.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
L-trans-5-Hydroxy-2-piperidinecarboxylic acid,1TMS,isomer #1C[Si](C)(C)OC1CCC(C(=O)O)NC11544.4Semi standard non polar33892256
L-trans-5-Hydroxy-2-piperidinecarboxylic acid,1TMS,isomer #2C[Si](C)(C)OC(=O)C1CCC(O)CN11501.7Semi standard non polar33892256
L-trans-5-Hydroxy-2-piperidinecarboxylic acid,1TMS,isomer #3C[Si](C)(C)N1CC(O)CCC1C(=O)O1509.8Semi standard non polar33892256
L-trans-5-Hydroxy-2-piperidinecarboxylic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C1CCC(O[Si](C)(C)C)CN11565.4Semi standard non polar33892256
L-trans-5-Hydroxy-2-piperidinecarboxylic acid,2TMS,isomer #2C[Si](C)(C)OC1CCC(C(=O)O)N([Si](C)(C)C)C11590.3Semi standard non polar33892256
L-trans-5-Hydroxy-2-piperidinecarboxylic acid,2TMS,isomer #3C[Si](C)(C)OC(=O)C1CCC(O)CN1[Si](C)(C)C1544.7Semi standard non polar33892256
L-trans-5-Hydroxy-2-piperidinecarboxylic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C1CCC(O[Si](C)(C)C)CN1[Si](C)(C)C1608.4Semi standard non polar33892256
L-trans-5-Hydroxy-2-piperidinecarboxylic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C1CCC(O[Si](C)(C)C)CN1[Si](C)(C)C1649.9Standard non polar33892256
L-trans-5-Hydroxy-2-piperidinecarboxylic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1CCC(C(=O)O)NC11799.1Semi standard non polar33892256
L-trans-5-Hydroxy-2-piperidinecarboxylic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C1CCC(O)CN11746.8Semi standard non polar33892256
L-trans-5-Hydroxy-2-piperidinecarboxylic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1CC(O)CCC1C(=O)O1765.1Semi standard non polar33892256
L-trans-5-Hydroxy-2-piperidinecarboxylic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1CCC(O[Si](C)(C)C(C)(C)C)CN12007.9Semi standard non polar33892256
L-trans-5-Hydroxy-2-piperidinecarboxylic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)C12074.5Semi standard non polar33892256
L-trans-5-Hydroxy-2-piperidinecarboxylic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C1CCC(O)CN1[Si](C)(C)C(C)(C)C1998.0Semi standard non polar33892256
L-trans-5-Hydroxy-2-piperidinecarboxylic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1CCC(O[Si](C)(C)C(C)(C)C)CN1[Si](C)(C)C(C)(C)C2279.5Semi standard non polar33892256
L-trans-5-Hydroxy-2-piperidinecarboxylic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1CCC(O[Si](C)(C)C(C)(C)C)CN1[Si](C)(C)C(C)(C)C2292.9Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - L-trans-5-Hydroxy-2-piperidinecarboxylic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-056r-9300000000-dfd5bcb87712ead45e0c2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-trans-5-Hydroxy-2-piperidinecarboxylic acid GC-MS (2 TMS) - 70eV, Positivesplash10-00di-4920000000-c137749c969db4c3f9a72017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-trans-5-Hydroxy-2-piperidinecarboxylic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - L-trans-5-Hydroxy-2-piperidinecarboxylic acid CE-QTOF-MS system (Agilent 7100 CE + 6550 QTOF) 20V, Positive-QTOFNot Available2019-09-10HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-trans-5-Hydroxy-2-piperidinecarboxylic acid 10V, Positive-QTOFsplash10-004i-1900000000-cf03f58c0883bdc027582016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-trans-5-Hydroxy-2-piperidinecarboxylic acid 20V, Positive-QTOFsplash10-003r-7900000000-bff42ab0b681fb65d14f2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-trans-5-Hydroxy-2-piperidinecarboxylic acid 40V, Positive-QTOFsplash10-001i-9100000000-ce01ad999976b4baf5c72016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-trans-5-Hydroxy-2-piperidinecarboxylic acid 10V, Negative-QTOFsplash10-0006-1900000000-824c8cca1889293dffb02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-trans-5-Hydroxy-2-piperidinecarboxylic acid 20V, Negative-QTOFsplash10-0f9x-3900000000-4c68f6c4925bcb884a3b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-trans-5-Hydroxy-2-piperidinecarboxylic acid 40V, Negative-QTOFsplash10-0006-9100000000-dc8eb306c4c44ba41e9c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-trans-5-Hydroxy-2-piperidinecarboxylic acid 10V, Negative-QTOFsplash10-0006-0900000000-3d59768dce8a6fe46dfe2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-trans-5-Hydroxy-2-piperidinecarboxylic acid 20V, Negative-QTOFsplash10-000f-9500000000-c386f694e3efac21f2de2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-trans-5-Hydroxy-2-piperidinecarboxylic acid 40V, Negative-QTOFsplash10-0006-9000000000-497d565ca64ed7fa6ff22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-trans-5-Hydroxy-2-piperidinecarboxylic acid 10V, Positive-QTOFsplash10-0f6t-1900000000-87958192ec7cd32323172021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-trans-5-Hydroxy-2-piperidinecarboxylic acid 20V, Positive-QTOFsplash10-0ue9-9600000000-5ee3846e74d8ecfc59282021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-trans-5-Hydroxy-2-piperidinecarboxylic acid 40V, Positive-QTOFsplash10-053u-9000000000-0e1caa6dd5889d35fe482021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB000527
KNApSAcK IDNot Available
Chemspider ID133730
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound151730
PDB IDNot Available
ChEBI ID74048
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .