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Showing metabocard for 3-Propylpyridine (HMDB0302548)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 18:37:24 UTC
Update Date2021-09-23 18:37:24 UTC
HMDB IDHMDB0302548
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-Propylpyridine
Description3-propylpyridine belongs to pyridines and derivatives class of compounds. Those are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms. 3-propylpyridine is soluble (in water) and a very strong basic compound (based on its pKa). 3-propylpyridine can be found in sweet orange, which makes 3-propylpyridine a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302548 (3-Propylpyridine)


  Mrv1652304272018152D          

  9  9  0  0  0  0            999 V2000
   -2.0625   -2.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
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3D MOL for HMDB0302548 (3-Propylpyridine)

HMDB0302548
     RDKit          3D
3-Propylpyridine
 20 20  0  0  0  0  0  0  0  0999 V2000
   -3.0371   -0.2449   -0.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6279   -0.6077   -0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7716    0.6068   -0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5979    0.3489    0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5543    0.1701   -0.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8478   -0.0735   -0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1388   -0.1294    1.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1828    0.0494    1.9904 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9171    0.2876    1.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7295   -1.0472   -0.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1307   -0.1808   -1.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2943    0.7327   -0.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7004   -1.2509    0.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1886   -1.2036   -1.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7658    1.2084   -1.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2802    1.2345    0.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3316    0.2129   -1.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6712   -0.2276   -0.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1580   -0.3213    1.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1267    0.4355    2.3474 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
  9 20  1  0
M  END
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3D SDF for HMDB0302548 (3-Propylpyridine)


  Mrv1652304272018152D          

  9  9  0  0  0  0            999 V2000
   -2.0625   -2.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302548

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H11N/c1-2-4-8-5-3-6-9-7-8/h3,5-7H,2,4H2,1H3

> <INCHI_KEY>
MLAXEZHEGARMPE-UHFFFAOYSA-N

> <FORMULA>
C8H11N

> <MOLECULAR_WEIGHT>
121.1796

> <EXACT_MASS>
121.089149357

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
14.295424545539174

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-propylpyridine

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
2.1581321083333336

> <ALOGPS_LOGS>
-0.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.561313461031967

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
38.144299999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.61e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-propylpyridine

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0302548 (3-Propylpyridine)

HMDB0302548
     RDKit          3D
3-Propylpyridine
 20 20  0  0  0  0  0  0  0  0999 V2000
   -3.0371   -0.2449   -0.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6279   -0.6077   -0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7716    0.6068   -0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5979    0.3489    0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5543    0.1701   -0.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8478   -0.0735   -0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1388   -0.1294    1.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1828    0.0494    1.9904 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9171    0.2876    1.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7295   -1.0472   -0.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1307   -0.1808   -1.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2943    0.7327   -0.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7004   -1.2509    0.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1886   -1.2036   -1.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7658    1.2084   -1.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2802    1.2345    0.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3316    0.2129   -1.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6712   -0.2276   -0.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1580   -0.3213    1.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1267    0.4355    2.3474 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
  9 20  1  0
M  END
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PDB for HMDB0302548 (3-Propylpyridine)

HEADER    PROTEIN                                 27-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-20         0                                  
HETATM    1  C   UNK     0      -3.850  -4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.540  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.770   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.540   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -0.770   1.334   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    4                                                       
CONECT    3    5    6                                                       
CONECT    4    2    8                                                       
CONECT    5    3    8                                                       
CONECT    6    3    9                                                       
CONECT    7    8    9                                                       
CONECT    8    4    5    7                                                  
CONECT    9    6    7                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0302548 (3-Propylpyridine)

COMPND    HMDB0302548
HETATM    1  C1  UNL     1      -3.037  -0.245  -0.727  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.628  -0.608  -0.304  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.772   0.607  -0.123  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.598   0.349   0.284  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.554   0.170  -0.718  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.848  -0.073  -0.302  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.139  -0.129   1.052  1.00  0.00           C  
HETATM    8  N1  UNL     1       2.183   0.049   1.990  1.00  0.00           N  
HETATM    9  C8  UNL     1       0.917   0.288   1.624  1.00  0.00           C  
HETATM   10  H1  UNL     1      -3.729  -1.047  -0.397  1.00  0.00           H  
HETATM   11  H2  UNL     1      -3.131  -0.181  -1.834  1.00  0.00           H  
HETATM   12  H3  UNL     1      -3.294   0.733  -0.236  1.00  0.00           H  
HETATM   13  H4  UNL     1      -1.700  -1.251   0.565  1.00  0.00           H  
HETATM   14  H5  UNL     1      -1.189  -1.204  -1.156  1.00  0.00           H  
HETATM   15  H6  UNL     1      -0.766   1.208  -1.053  1.00  0.00           H  
HETATM   16  H7  UNL     1      -1.280   1.234   0.664  1.00  0.00           H  
HETATM   17  H8  UNL     1       1.332   0.213  -1.760  1.00  0.00           H  
HETATM   18  H9  UNL     1       3.671  -0.228  -0.979  1.00  0.00           H  
HETATM   19  H10 UNL     1       4.158  -0.321   1.370  1.00  0.00           H  
HETATM   20  H11 UNL     1       0.127   0.436   2.347  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4   15   16
CONECT    4    5    5    9
CONECT    5    6   17
CONECT    6    7    7   18
CONECT    7    8   19
CONECT    8    9    9
CONECT    9   20
END
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SMILES for HMDB0302548 (3-Propylpyridine)

CCCC1=CN=CC=C1
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INCHI for HMDB0302548 (3-Propylpyridine)

InChI=1S/C8H11N/c1-2-4-8-5-3-6-9-7-8/h3,5-7H,2,4H2,1H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC8H11N
Average Molecular Weight121.1796
Monoisotopic Molecular Weight121.089149357
IUPAC Name3-propylpyridine
Traditional Name3-propylpyridine
CAS Registry NumberNot Available
SMILES
CCCC1=CN=CC=C1
InChI Identifier
InChI=1S/C8H11N/c1-2-4-8-5-3-6-9-7-8/h3,5-7H,2,4H2,1H3
InChI KeyMLAXEZHEGARMPE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassNot Available
Direct ParentPyridines and derivatives
Alternative Parents
Substituents
  • Pyridine
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic 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
logP2.27ALOGPS
logP2.16ChemAxon
logS-0.67ALOGPS
pKa (Strongest Basic)5.56ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity38.14 m³·mol⁻¹ChemAxon
Polarizability14.3 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]+124.20532859911
AllCCS[M+H-H2O]+119.3132859911
AllCCS[M+Na]+130.09632859911
AllCCS[M+NH4]+128.77632859911
AllCCS[M-H]-128.52132859911
AllCCS[M+Na-2H]-130.61132859911
AllCCS[M+HCOO]-132.96232859911
DeepCCS[M+H]+126.96530932474
DeepCCS[M-H]-123.91930932474
DeepCCS[M-2H]-160.76630932474
DeepCCS[M+Na]+135.68130932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Propylpyridine 10V, Positive-QTOFsplash10-00di-0900000000-f64f5731ca5bff36bee52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Propylpyridine 20V, Positive-QTOFsplash10-00di-5900000000-0e60a569f724b3d78b1c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Propylpyridine 40V, Positive-QTOFsplash10-0006-9000000000-c8bb62e4d9ea6a5570c22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Propylpyridine 10V, Negative-QTOFsplash10-00di-0900000000-2e545928e6cf8538bd072016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Propylpyridine 20V, Negative-QTOFsplash10-00di-1900000000-f1eb465f79c1b7ce7fc02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Propylpyridine 40V, Negative-QTOFsplash10-0fdo-9300000000-38aa453e0d17c0c3a3f12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Propylpyridine 10V, Negative-QTOFsplash10-00di-0900000000-300e5678301fe5e998c42021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Propylpyridine 20V, Negative-QTOFsplash10-00di-1900000000-9a5b7019a660ce1288cf2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Propylpyridine 40V, Negative-QTOFsplash10-004i-9000000000-3acf1be9977706cd8a102021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Propylpyridine 10V, Positive-QTOFsplash10-00di-2900000000-188d63f5839a86b6c5712021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Propylpyridine 20V, Positive-QTOFsplash10-00r6-9100000000-e7d4a7d357d3e55a46aa2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Propylpyridine 40V, Positive-QTOFsplash10-016r-9000000000-17d2deb6214a56979c802021-10-21Wishart 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 IDFDB005085
KNApSAcK IDNot Available
Chemspider ID70774
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