Hmdb loader

Showing metabocard for 1-Piperidine carboxylic acid (HMDB0094697)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...Show more...
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-08-01 02:19:09 UTC
Update Date2023-02-21 17:31:16 UTC
HMDB IDHMDB0094697
Secondary Accession Numbers
  • HMDB94697
Metabolite Identification
Common Name1-Piperidine carboxylic acid
Description1-Piperidine carboxylic acid, also known as piperidine-1-carboxylate, 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. Based on a literature review very few articles have been published on 1-Piperidine carboxylic acid.
Structure
Data?1677000676
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0094697 (1-Piperidine carboxylic acid)

  Mrv1652308011704192D          

  9  9  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    0.7145    1.2375    0.0000 N   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
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
M  END
Download

3D MOL for HMDB0094697 (1-Piperidine carboxylic acid)

HMDB0094697
     RDKit          3D
1-Piperidine carboxylic acid
 20 20  0  0  0  0  0  0  0  0999 V2000
    2.8013    1.2997   -0.5056 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2593    0.2836   -0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0054   -0.6473    0.6634 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8729    0.0680   -0.2068 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2782   -1.1245    0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0956   -0.8837    0.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8707   -0.0712   -0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1925    1.2870   -0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1101    1.0571   -0.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3032   -1.4703    0.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2011   -1.9285   -0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9313   -1.5074    1.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6359   -1.8248    1.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0654   -0.2653    1.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7263   -0.5938   -1.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9364    0.0046    0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8091    2.0458   -0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9365    1.5710    0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6693    1.9882   -1.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1638    0.7119   -1.9634 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
  9  4  1  0
  3 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
  8 17  1  0
  8 18  1  0
  9 19  1  0
  9 20  1  0
M  END
Download

3D SDF for HMDB0094697 (1-Piperidine carboxylic acid)

  Mrv1652308011704192D          

  9  9  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    0.7145    1.2375    0.0000 N   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
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0094697

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)N1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO2/c8-6(9)7-4-2-1-3-5-7/h1-5H2,(H,8,9)

> <INCHI_KEY>
DNUTZBZXLPWRJG-UHFFFAOYSA-N

> <FORMULA>
C6H11NO2

> <MOLECULAR_WEIGHT>
129.159

> <EXACT_MASS>
129.078978598

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
13.421270473145393

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
piperidine-1-carboxylic acid

> <ALOGPS_LOGP>
0.96

> <JCHEM_LOGP>
0.7408270149999994

> <ALOGPS_LOGS>
0.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.3550053461967275

> <JCHEM_POLAR_SURFACE_AREA>
40.540000000000006

> <JCHEM_REFRACTIVITY>
33.2558

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.01e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
piperidine-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0094697 (1-Piperidine carboxylic acid)

HMDB0094697
     RDKit          3D
1-Piperidine carboxylic acid
 20 20  0  0  0  0  0  0  0  0999 V2000
    2.8013    1.2997   -0.5056 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2593    0.2836   -0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0054   -0.6473    0.6634 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8729    0.0680   -0.2068 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2782   -1.1245    0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0956   -0.8837    0.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8707   -0.0712   -0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1925    1.2870   -0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1101    1.0571   -0.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3032   -1.4703    0.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2011   -1.9285   -0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9313   -1.5074    1.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6359   -1.8248    1.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0654   -0.2653    1.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7263   -0.5938   -1.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9364    0.0046    0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8091    2.0458   -0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9365    1.5710    0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6693    1.9882   -1.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1638    0.7119   -1.9634 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
  9  4  1  0
  3 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
  8 17  1  0
  8 18  1  0
  9 19  1  0
  9 20  1  0
M  END
Download

PDB for HMDB0094697 (1-Piperidine carboxylic acid)

HEADER    PROTEIN                                 01-AUG-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-AUG-17         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   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       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.334   2.310   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    7                                                       
CONECT    5    3    7                                                       
CONECT    6    7    8    9                                                  
CONECT    7    4    5    6                                                  
CONECT    8    6                                                            
CONECT    9    6                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
Download

3D PDB for HMDB0094697 (1-Piperidine carboxylic acid)

COMPND    HMDB0094697
HETATM    1  O1  UNL     1       2.801   1.300  -0.506  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.259   0.284  -0.034  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.005  -0.647   0.663  1.00  0.00           O  
HETATM    4  N1  UNL     1       0.873   0.068  -0.207  1.00  0.00           N  
HETATM    5  C2  UNL     1       0.278  -1.124   0.355  1.00  0.00           C  
HETATM    6  C3  UNL     1      -1.096  -0.884   0.909  1.00  0.00           C  
HETATM    7  C4  UNL     1      -1.871  -0.071  -0.116  1.00  0.00           C  
HETATM    8  C5  UNL     1      -1.193   1.287  -0.176  1.00  0.00           C  
HETATM    9  C6  UNL     1       0.110   1.057  -0.942  1.00  0.00           C  
HETATM   10  H1  UNL     1       3.303  -1.470   0.125  1.00  0.00           H  
HETATM   11  H2  UNL     1       0.201  -1.928  -0.398  1.00  0.00           H  
HETATM   12  H3  UNL     1       0.931  -1.507   1.186  1.00  0.00           H  
HETATM   13  H4  UNL     1      -1.636  -1.825   1.043  1.00  0.00           H  
HETATM   14  H5  UNL     1      -1.065  -0.265   1.845  1.00  0.00           H  
HETATM   15  H6  UNL     1      -1.726  -0.594  -1.106  1.00  0.00           H  
HETATM   16  H7  UNL     1      -2.936   0.005   0.140  1.00  0.00           H  
HETATM   17  H8  UNL     1      -1.809   2.046  -0.661  1.00  0.00           H  
HETATM   18  H9  UNL     1      -0.937   1.571   0.880  1.00  0.00           H  
HETATM   19  H10 UNL     1       0.669   1.988  -1.038  1.00  0.00           H  
HETATM   20  H11 UNL     1      -0.164   0.712  -1.963  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   10
CONECT    4    5    9
CONECT    5    6   11   12
CONECT    6    7   13   14
CONECT    7    8   15   16
CONECT    8    9   17   18
CONECT    9   19   20
END
Download

SMILES for HMDB0094697 (1-Piperidine carboxylic acid)

OC(=O)N1CCCCC1
Download

INCHI for HMDB0094697 (1-Piperidine carboxylic acid)

InChI=1S/C6H11NO2/c8-6(9)7-4-2-1-3-5-7/h1-5H2,(H,8,9)
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Piperidine carboxylateGenerator
Piperidine-1-carboxylateHMDB
Chemical FormulaC6H11NO2
Average Molecular Weight129.159
Monoisotopic Molecular Weight129.078978598
IUPAC Namepiperidine-1-carboxylic acid
Traditional Namepiperidine-1-carboxylic acid
CAS Registry NumberNot Available
SMILES
OC(=O)N1CCCCC1
InChI Identifier
InChI=1S/C6H11NO2/c8-6(9)7-4-2-1-3-5-7/h1-5H2,(H,8,9)
InChI KeyDNUTZBZXLPWRJG-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
  • Carbamic acid derivative
  • Carbamic acid
  • Azacycle
  • Organic nitrogen compound
  • Organic oxygen 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
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
Predicted Chromatographic Properties
Spectra
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 ID8139688
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9964094
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 ReferencesNot Available