Hmdb loader

Showing metabocard for 4-Amino-1-piperidinecarboxylic acid (HMDB0060385)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (2) Show 2 proteinsXML
enzymes (2) Show 2 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-05-17 00:58:36 UTC
Update Date2023-02-21 17:29:56 UTC
HMDB IDHMDB0060385
Secondary Accession Numbers
  • HMDB60385
Metabolite Identification
Common Name4-Amino-1-piperidinecarboxylic acid
Description4-Amino-1-piperidinecarboxylic acid belongs to the class of organic compounds known as piperidinecarboxylic acids. Piperidinecarboxylic acids are compounds containing a piperidine ring which bears a carboxylic acid group. 4-Amino-1-piperidinecarboxylic acid is a very strong basic compound (based on its pKa).
Structure
Data?1677000596
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0060385 (4-Amino-1-piperidinecarboxylic acid)

 
  Mrv1652302201900532D          

 10 10  0  0  0  0            999 V2000
   26.6297  -21.1624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.3442  -21.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3442  -22.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0586  -22.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7732  -22.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.7732  -21.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0586  -21.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4876  -22.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4876  -23.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.2021  -22.4000    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
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0060385 (4-Amino-1-piperidinecarboxylic acid)

HMDB0060385
     RDKit          3D
4-Amino-1-piperidinecarboxylic acid
 22 22  0  0  0  0  0  0  0  0999 V2000
   -2.6098   -0.4743    0.0597 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6027    0.3773   -0.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8952    1.1676    0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5758    1.0789    0.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1191   -0.1990    0.1305 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4801   -0.4511    0.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9724   -1.5565    0.0943 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2843    0.4884    1.0137 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2919   -1.2264   -0.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6783   -0.4671   -1.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5514   -0.4481    1.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6016   -1.4409   -0.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1424    1.0466   -1.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1732    2.2581    0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2867    0.8920    1.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9543    1.3126    1.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0783    1.8400   -0.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6119    0.4066    1.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3146   -1.7799    0.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8866   -1.8781   -1.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2950   -1.1585   -1.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1039    0.2119   -2.0482 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 10  1  0
 10  2  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  8 18  1  0
  9 19  1  0
  9 20  1  0
 10 21  1  0
 10 22  1  0
M  END
Download

3D SDF for HMDB0060385 (4-Amino-1-piperidinecarboxylic acid)

 
  Mrv1652302201900532D          

 10 10  0  0  0  0            999 V2000
   26.6297  -21.1624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.3442  -21.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3442  -22.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0586  -22.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7732  -22.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.7732  -21.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0586  -21.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4876  -22.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4876  -23.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.2021  -22.4000    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
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060385

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1CCN(CC1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12N2O2/c7-5-1-3-8(4-2-5)6(9)10/h5H,1-4,7H2,(H,9,10)

> <INCHI_KEY>
NQNQKLBWDARKDG-UHFFFAOYSA-N

> <FORMULA>
C6H12N2O2

> <MOLECULAR_WEIGHT>
144.1717

> <EXACT_MASS>
144.089877638

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
14.769065101550563

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-aminopiperidine-1-carboxylic acid

> <ALOGPS_LOGP>
-2.49

> <JCHEM_LOGP>
-3.1616756830705133

> <ALOGPS_LOGS>
0.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.034719115309888

> <JCHEM_PKA_STRONGEST_BASIC>
9.980261060341276

> <JCHEM_POLAR_SURFACE_AREA>
66.56

> <JCHEM_REFRACTIVITY>
36.4956

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.49e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-aminopiperidine-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0060385 (4-Amino-1-piperidinecarboxylic acid)

HMDB0060385
     RDKit          3D
4-Amino-1-piperidinecarboxylic acid
 22 22  0  0  0  0  0  0  0  0999 V2000
   -2.6098   -0.4743    0.0597 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6027    0.3773   -0.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8952    1.1676    0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5758    1.0789    0.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1191   -0.1990    0.1305 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4801   -0.4511    0.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9724   -1.5565    0.0943 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2843    0.4884    1.0137 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2919   -1.2264   -0.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6783   -0.4671   -1.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5514   -0.4481    1.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6016   -1.4409   -0.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1424    1.0466   -1.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1732    2.2581    0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2867    0.8920    1.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9543    1.3126    1.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0783    1.8400   -0.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6119    0.4066    1.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3146   -1.7799    0.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8866   -1.8781   -1.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2950   -1.1585   -1.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1039    0.2119   -2.0482 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 10  1  0
 10  2  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  8 18  1  0
  9 19  1  0
  9 20  1  0
 10 21  1  0
 10 22  1  0
M  END
Download

PDB for HMDB0060385 (4-Amino-1-piperidinecarboxylic acid)

HEADER    PROTEIN                                 20-FEB-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-FEB-19         0                                  
HETATM    1  N   UNK     0      49.709 -39.503   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      51.043 -40.273   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      51.043 -41.813   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      52.376 -42.583   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      53.710 -41.813   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      53.710 -40.273   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      52.376 -39.503   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      55.044 -42.583   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      55.044 -44.123   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      56.377 -41.813   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
Download

3D PDB for HMDB0060385 (4-Amino-1-piperidinecarboxylic acid)

COMPND    HMDB0060385
HETATM    1  N1  UNL     1      -2.610  -0.474   0.060  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.603   0.377  -0.553  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.895   1.168   0.492  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.576   1.079   0.499  1.00  0.00           C  
HETATM    5  N2  UNL     1       1.119  -0.199   0.131  1.00  0.00           N  
HETATM    6  C4  UNL     1       2.480  -0.451   0.407  1.00  0.00           C  
HETATM    7  O1  UNL     1       2.972  -1.557   0.094  1.00  0.00           O  
HETATM    8  O2  UNL     1       3.284   0.488   1.014  1.00  0.00           O  
HETATM    9  C5  UNL     1       0.292  -1.226  -0.518  1.00  0.00           C  
HETATM   10  C6  UNL     1      -0.678  -0.467  -1.398  1.00  0.00           C  
HETATM   11  H1  UNL     1      -2.551  -0.448   1.103  1.00  0.00           H  
HETATM   12  H2  UNL     1      -2.602  -1.441  -0.314  1.00  0.00           H  
HETATM   13  H3  UNL     1      -2.142   1.047  -1.256  1.00  0.00           H  
HETATM   14  H4  UNL     1      -1.173   2.258   0.387  1.00  0.00           H  
HETATM   15  H5  UNL     1      -1.287   0.892   1.515  1.00  0.00           H  
HETATM   16  H6  UNL     1       0.954   1.313   1.531  1.00  0.00           H  
HETATM   17  H7  UNL     1       1.078   1.840  -0.157  1.00  0.00           H  
HETATM   18  H8  UNL     1       3.612   0.407   1.952  1.00  0.00           H  
HETATM   19  H9  UNL     1      -0.315  -1.780   0.225  1.00  0.00           H  
HETATM   20  H10 UNL     1       0.887  -1.878  -1.170  1.00  0.00           H  
HETATM   21  H11 UNL     1      -1.295  -1.158  -1.997  1.00  0.00           H  
HETATM   22  H12 UNL     1      -0.104   0.212  -2.048  1.00  0.00           H  
CONECT    1    2   11   12
CONECT    2    3   10   13
CONECT    3    4   14   15
CONECT    4    5   16   17
CONECT    5    6    9
CONECT    6    7    7    8
CONECT    8   18
CONECT    9   10   19   20
CONECT   10   21   22
END
Download

SMILES for HMDB0060385 (4-Amino-1-piperidinecarboxylic acid)

NC1CCN(CC1)C(O)=O
Download

INCHI for HMDB0060385 (4-Amino-1-piperidinecarboxylic acid)

InChI=1S/C6H12N2O2/c7-5-1-3-8(4-2-5)6(9)10/h5H,1-4,7H2,(H,9,10)
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
4-Amino-1-piperidinecarboxylateGenerator
Chemical FormulaC6H12N2O2
Average Molecular Weight144.1717
Monoisotopic Molecular Weight144.089877638
IUPAC Name4-aminopiperidine-1-carboxylic acid
Traditional Name4-aminopiperidine-1-carboxylic acid
CAS Registry NumberNot Available
SMILES
NC1CCN(CC1)C(O)=O
InChI Identifier
InChI=1S/C6H12N2O2/c7-5-1-3-8(4-2-5)6(9)10/h5H,1-4,7H2,(H,9,10)
InChI KeyNQNQKLBWDARKDG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as piperidinecarboxylic acids. Piperidinecarboxylic acids are compounds containing a piperidine ring which bears a carboxylic acid group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPiperidines
Sub ClassPiperidinecarboxylic acids and derivatives
Direct ParentPiperidinecarboxylic acids
Alternative Parents
Substituents
  • Piperidinecarboxylic acid
  • 4-aminopiperidine
  • Carbamic acid
  • Carbamic acid derivative
  • Carbonic acid derivative
  • Azacycle
  • Amine
  • Primary amine
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Primary aliphatic amine
  • Carbonyl group
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
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 Solubility549 g/LALOGPS
logP-2.5ALOGPS
logP-3.2ChemAxon
logS0.58ALOGPS
pKa (Strongest Acidic)4.03ChemAxon
pKa (Strongest Basic)9.98ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.56 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity36.5 m³·mol⁻¹ChemAxon
Polarizability14.77 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]+131.8331661259
DarkChem[M-H]-129.1931661259
DeepCCS[M+H]+128.99230932474
DeepCCS[M-H]-126.21730932474
DeepCCS[M-2H]-162.76830932474
DeepCCS[M+Na]+137.60330932474
AllCCS[M+H]+131.532859911
AllCCS[M+H-H2O]+126.932859911
AllCCS[M+NH4]+135.732859911
AllCCS[M+Na]+136.932859911
AllCCS[M-H]-129.432859911
AllCCS[M+Na-2H]-131.132859911
AllCCS[M+HCOO]-133.132859911

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, 2022.1.51 minutes32390414
Predicted by Siyang on May 30, 20228.4499 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20227.5 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid367.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid270.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid78.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid166.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid46.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid244.9 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 Acid240.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)770.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid541.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid35.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid644.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid176.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid175.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate792.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA487.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water314.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Amino-1-piperidinecarboxylic acidNC1CCN(CC1)C(O)=O2534.8Standard polar33892256
4-Amino-1-piperidinecarboxylic acidNC1CCN(CC1)C(O)=O1445.4Standard non polar33892256
4-Amino-1-piperidinecarboxylic acidNC1CCN(CC1)C(O)=O1479.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Amino-1-piperidinecarboxylic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)N1CCC(N)CC11496.7Semi standard non polar33892256
4-Amino-1-piperidinecarboxylic acid,1TMS,isomer #2C[Si](C)(C)NC1CCN(C(=O)O)CC11673.5Semi standard non polar33892256
4-Amino-1-piperidinecarboxylic acid,2TMS,isomer #1C[Si](C)(C)NC1CCN(C(=O)O[Si](C)(C)C)CC11621.2Semi standard non polar33892256
4-Amino-1-piperidinecarboxylic acid,2TMS,isomer #1C[Si](C)(C)NC1CCN(C(=O)O[Si](C)(C)C)CC11584.0Standard non polar33892256
4-Amino-1-piperidinecarboxylic acid,2TMS,isomer #1C[Si](C)(C)NC1CCN(C(=O)O[Si](C)(C)C)CC12057.6Standard polar33892256
4-Amino-1-piperidinecarboxylic acid,2TMS,isomer #2C[Si](C)(C)N(C1CCN(C(=O)O)CC1)[Si](C)(C)C1883.1Semi standard non polar33892256
4-Amino-1-piperidinecarboxylic acid,2TMS,isomer #2C[Si](C)(C)N(C1CCN(C(=O)O)CC1)[Si](C)(C)C1705.7Standard non polar33892256
4-Amino-1-piperidinecarboxylic acid,2TMS,isomer #2C[Si](C)(C)N(C1CCN(C(=O)O)CC1)[Si](C)(C)C2357.1Standard polar33892256
4-Amino-1-piperidinecarboxylic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)N1CCC(N([Si](C)(C)C)[Si](C)(C)C)CC11781.0Semi standard non polar33892256
4-Amino-1-piperidinecarboxylic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)N1CCC(N([Si](C)(C)C)[Si](C)(C)C)CC11747.1Standard non polar33892256
4-Amino-1-piperidinecarboxylic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)N1CCC(N([Si](C)(C)C)[Si](C)(C)C)CC11975.5Standard polar33892256
4-Amino-1-piperidinecarboxylic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)N1CCC(N)CC11747.0Semi standard non polar33892256
4-Amino-1-piperidinecarboxylic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1CCN(C(=O)O)CC11946.3Semi standard non polar33892256
4-Amino-1-piperidinecarboxylic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1CCN(C(=O)O[Si](C)(C)C(C)(C)C)CC12060.5Semi standard non polar33892256
4-Amino-1-piperidinecarboxylic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1CCN(C(=O)O[Si](C)(C)C(C)(C)C)CC12022.5Standard non polar33892256
4-Amino-1-piperidinecarboxylic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1CCN(C(=O)O[Si](C)(C)C(C)(C)C)CC12215.8Standard polar33892256
4-Amino-1-piperidinecarboxylic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C1CCN(C(=O)O)CC1)[Si](C)(C)C(C)(C)C2323.3Semi standard non polar33892256
4-Amino-1-piperidinecarboxylic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C1CCN(C(=O)O)CC1)[Si](C)(C)C(C)(C)C2164.9Standard non polar33892256
4-Amino-1-piperidinecarboxylic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C1CCN(C(=O)O)CC1)[Si](C)(C)C(C)(C)C2397.2Standard polar33892256
4-Amino-1-piperidinecarboxylic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)N1CCC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC12453.7Semi standard non polar33892256
4-Amino-1-piperidinecarboxylic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)N1CCC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC12417.2Standard non polar33892256
4-Amino-1-piperidinecarboxylic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)N1CCC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC12266.6Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Amino-1-piperidinecarboxylic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6r-9300000000-dd4387b764cb27d4afd82017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Amino-1-piperidinecarboxylic acid GC-MS (1 TMS) - 70eV, Positivesplash10-05di-9210000000-c0abaddd94c6ebf713212017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Amino-1-piperidinecarboxylic 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 - 4-Amino-1-piperidinecarboxylic acid 10V, Positive-QTOFsplash10-0ufs-0900000000-83c9d60f56c4864eb6b82017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Amino-1-piperidinecarboxylic acid 20V, Positive-QTOFsplash10-0ue9-4900000000-32840a6fbe0898f095d72017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Amino-1-piperidinecarboxylic acid 40V, Positive-QTOFsplash10-05ai-9000000000-2fc0c7f419e1726de7582017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Amino-1-piperidinecarboxylic acid 10V, Negative-QTOFsplash10-0007-6900000000-e289e9fa5ef494eba8932017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Amino-1-piperidinecarboxylic acid 20V, Negative-QTOFsplash10-0005-8900000000-936c1a8cdcbfc413ee5d2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Amino-1-piperidinecarboxylic acid 40V, Negative-QTOFsplash10-001j-9000000000-704848347783c461e1452017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Amino-1-piperidinecarboxylic acid 10V, Positive-QTOFsplash10-002b-0900000000-f6a02cedbddd34013dbf2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Amino-1-piperidinecarboxylic acid 20V, Positive-QTOFsplash10-0faj-8900000000-41bdce03d1309987171d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Amino-1-piperidinecarboxylic acid 40V, Positive-QTOFsplash10-05o0-9000000000-c9fb5c7f097fb216d7902021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Amino-1-piperidinecarboxylic acid 10V, Negative-QTOFsplash10-0006-2900000000-ba3baf40c2fd378b620b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Amino-1-piperidinecarboxylic acid 20V, Negative-QTOFsplash10-01ox-9200000000-b9cf03ed6972f913559c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Amino-1-piperidinecarboxylic acid 40V, Negative-QTOFsplash10-0006-9000000000-a06b03a4fe585b2a20f42021-10-12Wishart LabView Spectrum

NMR Spectra

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

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
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 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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC16837
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound445262
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. Magrane M: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011. [PubMed:21447597 ]

Enzymes

Enzyme Details
1. Liver carboxylesterase 1
General function:
Lipid transport and metabolism
Specific function:
Involved in the detoxification of xenobiotics and in the activation of ester and amide prodrugs. Hydrolyzes aromatic and aliphatic esters, but has no catalytic activity toward amides or a fatty acyl-CoA ester. Hydrolyzes the methyl ester group of cocaine to form benzoylecgonine. Catalyzes the transesterification of cocaine to form cocaethylene. Displays fatty acid ethyl ester synthase activity, catalyzing the ethyl esterification of oleic acid to ethyloleate.
Gene Name:
CES1
Uniprot ID:
P23141
Molecular weight:
62520.62
Reactions
NPC + Water → SN-38 + 4-Amino-1-piperidinecarboxylic aciddetails
Enzyme Details
2. Cocaine esterase
General function:
Lipid transport and metabolism
Specific function:
Involved in the detoxification of xenobiotics and in the activation of ester and amide prodrugs. Shows high catalytic efficiency for hydrolysis of cocaine, 4-methylumbelliferyl acetate, heroin and 6-monoacetylmorphine.
Gene Name:
CES2
Uniprot ID:
O00748
Molecular weight:
68898.39
Reactions
NPC + Water → SN-38 + 4-Amino-1-piperidinecarboxylic aciddetails