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Showing metabocard for 2-(2'-Propenyl)-delta-1-piperideine (HMDB0302898)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 21:34:39 UTC
Update Date2021-09-23 21:34:41 UTC
HMDB IDHMDB0302898
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-(2'-Propenyl)-delta-1-piperideine
Description2-(2'-propenyl)-delta-1-piperideine is a member of the class of compounds known as tetrahydropyridines. Tetrahydropyridines are derivatives of pyridine in which two double bonds in the pyridine moiety are reduced by adding four hydrogen atoms. 2-(2'-propenyl)-delta-1-piperideine is practically insoluble (in water) and a very strong basic compound (based on its pKa). 2-(2'-propenyl)-delta-1-piperideine can be found in pomegranate, which makes 2-(2'-propenyl)-delta-1-piperideine a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302898 (2-(2'-Propenyl)-delta-1-piperideine)


  Mrv0541 02241212532D          

  9  9  0  0  0  0            999 V2000
   -1.2670    2.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9814    1.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9814    1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2670    0.6777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5525    1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5525    1.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1620    0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8764    1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5909    0.6777    0.0000 C   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
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
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3D MOL for HMDB0302898 (2-(2'-Propenyl)-delta-1-piperideine)

HMDB0302898
     RDKit          3D
2-(2'-Propenyl)-delta-1-piperideine
 22 22  0  0  0  0  0  0  0  0999 V2000
    2.8488    0.6760    0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7617   -0.5925   -0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4728   -1.2789   -0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2988   -0.4849    0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4190   -0.8416    1.1192 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5806   -0.0341    1.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4474    0.1958    0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6285    0.3760   -1.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1924    0.7282   -0.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0017    1.2663    0.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8204    1.1935    0.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6620   -1.1289   -0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4747   -2.2174    0.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2591   -1.7060   -1.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2747    0.9266    1.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1899   -0.6243    2.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0891    1.0878    0.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1647   -0.6647    0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6091   -0.5991   -1.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0635    1.1634   -1.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3472    1.5205    0.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4063    1.0384   -1.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
M  END
Download

3D SDF for HMDB0302898 (2-(2'-Propenyl)-delta-1-piperideine)


  Mrv0541 02241212532D          

  9  9  0  0  0  0            999 V2000
   -1.2670    2.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9814    1.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9814    1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2670    0.6777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5525    1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5525    1.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1620    0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8764    1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5909    0.6777    0.0000 C   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
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302898

> <DATABASE_NAME>
hmdb

> <SMILES>
C=CCC1=NCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C8H13N/c1-2-5-8-6-3-4-7-9-8/h2H,1,3-7H2

> <INCHI_KEY>
XWYDITRQXWMULZ-UHFFFAOYSA-N

> <FORMULA>
C8H13N

> <MOLECULAR_WEIGHT>
123.1955

> <EXACT_MASS>
123.104799421

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.02229199481701

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(prop-2-en-1-yl)-2,3,4,5-tetrahydropyridine

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
1.8553055419999995

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.968156377420121

> <JCHEM_POLAR_SURFACE_AREA>
12.36

> <JCHEM_REFRACTIVITY>
39.9169

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(prop-2-en-1-yl)-3,4,5,6-tetrahydropyridine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0302898 (2-(2'-Propenyl)-delta-1-piperideine)

HMDB0302898
     RDKit          3D
2-(2'-Propenyl)-delta-1-piperideine
 22 22  0  0  0  0  0  0  0  0999 V2000
    2.8488    0.6760    0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7617   -0.5925   -0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4728   -1.2789   -0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2988   -0.4849    0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4190   -0.8416    1.1192 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5806   -0.0341    1.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4474    0.1958    0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6285    0.3760   -1.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1924    0.7282   -0.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0017    1.2663    0.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8204    1.1935    0.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6620   -1.1289   -0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4747   -2.2174    0.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2591   -1.7060   -1.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2747    0.9266    1.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1899   -0.6243    2.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0891    1.0878    0.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1647   -0.6647    0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6091   -0.5991   -1.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0635    1.1634   -1.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3472    1.5205    0.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4063    1.0384   -1.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
M  END
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PDB for HMDB0302898 (2-(2'-Propenyl)-delta-1-piperideine)

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      -2.365   4.345   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.699   3.575   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.699   2.035   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -2.365   1.265   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -1.031   2.035   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.031   3.575   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.302   1.265   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.636   2.035   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.970   1.265   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    1    5                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0302898 (2-(2'-Propenyl)-delta-1-piperideine)

COMPND    HMDB0302898
HETATM    1  C1  UNL     1       2.849   0.676   0.123  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.762  -0.592  -0.213  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.473  -1.279  -0.246  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.299  -0.485   0.098  1.00  0.00           C  
HETATM    5  N1  UNL     1      -0.419  -0.842   1.119  1.00  0.00           N  
HETATM    6  C5  UNL     1      -1.581  -0.034   1.438  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.447   0.196   0.220  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.629   0.376  -1.035  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.192   0.728  -0.611  1.00  0.00           C  
HETATM   10  H1  UNL     1       2.002   1.266   0.386  1.00  0.00           H  
HETATM   11  H2  UNL     1       3.820   1.194   0.148  1.00  0.00           H  
HETATM   12  H3  UNL     1       3.662  -1.129  -0.467  1.00  0.00           H  
HETATM   13  H4  UNL     1       1.475  -2.217   0.387  1.00  0.00           H  
HETATM   14  H5  UNL     1       1.259  -1.706  -1.278  1.00  0.00           H  
HETATM   15  H6  UNL     1      -1.275   0.927   1.884  1.00  0.00           H  
HETATM   16  H7  UNL     1      -2.190  -0.624   2.184  1.00  0.00           H  
HETATM   17  H8  UNL     1      -3.089   1.088   0.331  1.00  0.00           H  
HETATM   18  H9  UNL     1      -3.165  -0.665   0.082  1.00  0.00           H  
HETATM   19  H10 UNL     1      -1.609  -0.599  -1.583  1.00  0.00           H  
HETATM   20  H11 UNL     1      -2.063   1.163  -1.671  1.00  0.00           H  
HETATM   21  H12 UNL     1      -0.347   1.521   0.168  1.00  0.00           H  
HETATM   22  H13 UNL     1       0.406   1.038  -1.464  1.00  0.00           H  
CONECT    1    2    2   10   11
CONECT    2    3   12
CONECT    3    4   13   14
CONECT    4    5    5    9
CONECT    5    6
CONECT    6    7   15   16
CONECT    7    8   17   18
CONECT    8    9   19   20
CONECT    9   21   22
END
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SMILES for HMDB0302898 (2-(2'-Propenyl)-delta-1-piperideine)

C=CCC1=NCCCC1
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INCHI for HMDB0302898 (2-(2'-Propenyl)-delta-1-piperideine)

InChI=1S/C8H13N/c1-2-5-8-6-3-4-7-9-8/h2H,1,3-7H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-(2'-Propenyl)-δ-1-piperideineGenerator
Chemical FormulaC8H13N
Average Molecular Weight123.1955
Monoisotopic Molecular Weight123.104799421
IUPAC Name6-(prop-2-en-1-yl)-2,3,4,5-tetrahydropyridine
Traditional Name2-(prop-2-en-1-yl)-3,4,5,6-tetrahydropyridine
CAS Registry NumberNot Available
SMILES
C=CCC1=NCCCC1
InChI Identifier
InChI=1S/C8H13N/c1-2-5-8-6-3-4-7-9-8/h2H,1,3-7H2
InChI KeyXWYDITRQXWMULZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tetrahydropyridines. These are derivatives of pyridine in which two double bonds in the pyridine moiety are reduced by adding four hydrogen atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassHydropyridines
Direct ParentTetrahydropyridines
Alternative Parents
Substituents
  • Tetrahydropyridine
  • Ketimine
  • Azacycle
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Imine
  • 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
PropertyValueSource
logP2.86ALOGPS
logP1.86ChemAxon
logS-3ALOGPS
pKa (Strongest Basic)7.97ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.36 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity39.92 m³·mol⁻¹ChemAxon
Polarizability15.02 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+125.54932859911
AllCCS[M+H-H2O]+120.69832859911
AllCCS[M+Na]+131.38732859911
AllCCS[M+NH4]+130.07932859911
AllCCS[M-H]-130.55232859911
AllCCS[M+Na-2H]-132.65132859911
AllCCS[M+HCOO]-135.01632859911
DeepCCS[M+H]+134.67530932474
DeepCCS[M-H]-132.41130932474
DeepCCS[M-2H]-168.18430932474
DeepCCS[M+Na]+143.20930932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2'-Propenyl)-delta-1-piperideine 10V, Positive-QTOFsplash10-00di-2900000000-4c025e390194251e39a82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2'-Propenyl)-delta-1-piperideine 20V, Positive-QTOFsplash10-05fr-9700000000-efffd5a804e29ef7395f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2'-Propenyl)-delta-1-piperideine 40V, Positive-QTOFsplash10-0zfu-9000000000-c4dae98128747064e7752016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2'-Propenyl)-delta-1-piperideine 10V, Negative-QTOFsplash10-00di-0900000000-4ab834bd0c4002099b442016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2'-Propenyl)-delta-1-piperideine 20V, Negative-QTOFsplash10-00di-4900000000-bc05e6c662b8ac7565182016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2'-Propenyl)-delta-1-piperideine 40V, Negative-QTOFsplash10-0536-9100000000-bb900503765b04d6062d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2'-Propenyl)-delta-1-piperideine 10V, Positive-QTOFsplash10-001i-9200000000-c8e73265f84d225f06b42021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2'-Propenyl)-delta-1-piperideine 20V, Positive-QTOFsplash10-001i-9000000000-7fc0d45ea87e0ee7bab72021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2'-Propenyl)-delta-1-piperideine 40V, Positive-QTOFsplash10-0pc3-9000000000-439072f20bbb584617cf2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2'-Propenyl)-delta-1-piperideine 10V, Negative-QTOFsplash10-00di-2900000000-4bea44c14069ff1488022021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2'-Propenyl)-delta-1-piperideine 20V, Negative-QTOFsplash10-00di-4900000000-05796fd9f246a26a17f32021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2'-Propenyl)-delta-1-piperideine 40V, Negative-QTOFsplash10-00lu-9000000000-6617fb337459e998f4132021-10-21Wishart 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 IDFDB006758
KNApSAcK IDNot Available
Chemspider ID59696675
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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