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Showing metabocard for 3-Pentylpyridine (HMDB0034886)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:49:02 UTC
Update Date2023-02-21 17:24:27 UTC
HMDB IDHMDB0034886
Secondary Accession Numbers
  • HMDB34886
Metabolite Identification
Common Name3-Pentylpyridine
Description3-Pentylpyridine 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. 3-Pentylpyridine has been detected, but not quantified in, sweet oranges (Citrus sinensis). This could make 3-pentylpyridine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-Pentylpyridine.
Structure
Data?1677000267
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034886 (3-Pentylpyridine)


  Mrv1652304272018402D          

 11 11  0  0  0  0            999 V2000
   -3.3000   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -2.1434    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   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7144    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   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7144    0.0000 N   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  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0034886 (3-Pentylpyridine)

HMDB0034886
     RDKit          3D
3-Pentylpyridine
 26 26  0  0  0  0  0  0  0  0999 V2000
    3.5751   -0.0381    0.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2687   -0.4183    1.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1550   -0.5807    0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9269    0.6945   -0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1943    0.4724   -1.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4479    0.0794   -0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2989    1.1097   -0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4621    0.7595    0.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7761   -0.5780    0.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9073   -1.5253    0.2400 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7553   -1.2511   -0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511   -0.7373    1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5564   -0.0356   -0.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8815    0.9877    1.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9543    0.3543    2.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3354   -1.3687    2.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3260   -1.4208   -0.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2384   -0.8444    1.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8687    0.9781   -0.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6695    1.4837    0.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3355    1.4516   -1.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0507   -0.3397   -2.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0753    2.1467   -0.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1501    1.5332    0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6909   -0.8684    1.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0640   -2.0441   -0.7010 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
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
 11 26  1  0
M  END
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3D SDF for HMDB0034886 (3-Pentylpyridine)


  Mrv1652304272018402D          

 11 11  0  0  0  0            999 V2000
   -3.3000   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -2.1434    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   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7144    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   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7144    0.0000 N   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  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034886

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N/c1-2-3-4-6-10-7-5-8-11-9-10/h5,7-9H,2-4,6H2,1H3

> <INCHI_KEY>
WPFPTAWUHHGUDQ-UHFFFAOYSA-N

> <FORMULA>
C10H15N

> <MOLECULAR_WEIGHT>
149.2328

> <EXACT_MASS>
149.120449485

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
18.415076639872282

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-pentylpyridine

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
3.0472694383333336

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.560169754911643

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
47.34630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-pentylpyridine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0034886 (3-Pentylpyridine)

HMDB0034886
     RDKit          3D
3-Pentylpyridine
 26 26  0  0  0  0  0  0  0  0999 V2000
    3.5751   -0.0381    0.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2687   -0.4183    1.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1550   -0.5807    0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9269    0.6945   -0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1943    0.4724   -1.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4479    0.0794   -0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2989    1.1097   -0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4621    0.7595    0.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7761   -0.5780    0.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9073   -1.5253    0.2400 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7553   -1.2511   -0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511   -0.7373    1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5564   -0.0356   -0.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8815    0.9877    1.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9543    0.3543    2.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3354   -1.3687    2.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3260   -1.4208   -0.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2384   -0.8444    1.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8687    0.9781   -0.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6695    1.4837    0.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3355    1.4516   -1.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0507   -0.3397   -2.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0753    2.1467   -0.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1501    1.5332    0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6909   -0.8684    1.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0640   -2.0441   -0.7010 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
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
 11 26  1  0
M  END
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PDB for HMDB0034886 (3-Pentylpyridine)

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      -6.160  -5.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.390  -4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.850  -4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.540  -2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.770  -1.334   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  C   UNK     0      -1.540   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -0.770   1.334   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    6                                                       
CONECT    5    7    8                                                       
CONECT    6    4   10                                                       
CONECT    7    5   10                                                       
CONECT    8    5   11                                                       
CONECT    9   10   11                                                       
CONECT   10    6    7    9                                                  
CONECT   11    8    9                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0034886 (3-Pentylpyridine)

COMPND    HMDB0034886
HETATM    1  C1  UNL     1       3.575  -0.038   0.828  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.269  -0.418   1.451  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.155  -0.581   0.433  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.927   0.695  -0.316  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.194   0.472  -1.317  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.448   0.079  -0.630  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.299   1.110  -0.245  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.462   0.759   0.391  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.776  -0.578   0.640  1.00  0.00           C  
HETATM   10  N1  UNL     1      -2.907  -1.525   0.240  1.00  0.00           N  
HETATM   11  C10 UNL     1      -1.755  -1.251  -0.385  1.00  0.00           C  
HETATM   12  H1  UNL     1       4.351  -0.737   1.216  1.00  0.00           H  
HETATM   13  H2  UNL     1       3.556  -0.036  -0.280  1.00  0.00           H  
HETATM   14  H3  UNL     1       3.881   0.988   1.157  1.00  0.00           H  
HETATM   15  H4  UNL     1       1.954   0.354   2.171  1.00  0.00           H  
HETATM   16  H5  UNL     1       2.335  -1.369   2.008  1.00  0.00           H  
HETATM   17  H6  UNL     1       1.326  -1.421  -0.243  1.00  0.00           H  
HETATM   18  H7  UNL     1       0.238  -0.844   1.035  1.00  0.00           H  
HETATM   19  H8  UNL     1       1.869   0.978  -0.819  1.00  0.00           H  
HETATM   20  H9  UNL     1       0.669   1.484   0.392  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.336   1.452  -1.838  1.00  0.00           H  
HETATM   22  H11 UNL     1       0.051  -0.340  -2.026  1.00  0.00           H  
HETATM   23  H12 UNL     1      -2.075   2.147  -0.427  1.00  0.00           H  
HETATM   24  H13 UNL     1      -4.150   1.533   0.706  1.00  0.00           H  
HETATM   25  H14 UNL     1      -4.691  -0.868   1.141  1.00  0.00           H  
HETATM   26  H15 UNL     1      -1.064  -2.044  -0.701  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4   17   18
CONECT    4    5   19   20
CONECT    5    6   21   22
CONECT    6    7    7   11
CONECT    7    8   23
CONECT    8    9    9   24
CONECT    9   10   25
CONECT   10   11   11
CONECT   11   26
END
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SMILES for HMDB0034886 (3-Pentylpyridine)

CCCCCC1=CN=CC=C1
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INCHI for HMDB0034886 (3-Pentylpyridine)

InChI=1S/C10H15N/c1-2-3-4-6-10-7-5-8-11-9-10/h5,7-9H,2-4,6H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Pyridine, 3-pentylHMDB
Chemical FormulaC10H15N
Average Molecular Weight149.2328
Monoisotopic Molecular Weight149.120449485
IUPAC Name3-pentylpyridine
Traditional Name3-pentylpyridine
CAS Registry Number1802-20-6
SMILES
CCCCCC1=CN=CC=C1
InChI Identifier
InChI=1S/C10H15N/c1-2-3-4-6-10-7-5-8-11-9-10/h5,7-9H,2-4,6H2,1H3
InChI KeyWPFPTAWUHHGUDQ-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
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point221.00 to 223.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility2246 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.378 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.98 g/LALOGPS
logP3.57ALOGPS
logP3.05ChemAxon
logS-2.2ALOGPS
pKa (Strongest Basic)5.56ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity47.35 m³·mol⁻¹ChemAxon
Polarizability18.42 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
DarkChem[M+H]+134.22631661259
DarkChem[M-H]-130.40731661259
DeepCCS[M+H]+137.74830932474
DeepCCS[M-H]-134.19930932474
DeepCCS[M-2H]-171.64430932474
DeepCCS[M+Na]+146.9630932474
AllCCS[M+H]+133.232859911
AllCCS[M+H-H2O]+128.632859911
AllCCS[M+NH4]+137.432859911
AllCCS[M+Na]+138.632859911
AllCCS[M-H]-139.132859911
AllCCS[M+Na-2H]-140.532859911
AllCCS[M+HCOO]-142.232859911

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, 2022.5.55 minutes32390414
Predicted by Siyang on May 30, 202211.5029 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.08 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid25.5 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1486.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid331.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid147.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid214.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid101.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid418.6 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 Acid433.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)144.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1032.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid244.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1181.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid286.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid298.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate458.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA450.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water30.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-PentylpyridineCCCCCC1=CN=CC=C11636.0Standard polar33892256
3-PentylpyridineCCCCCC1=CN=CC=C11224.2Standard non polar33892256
3-PentylpyridineCCCCCC1=CN=CC=C11218.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Pentylpyridine GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-9300000000-7285f90aac0f054b02ce2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Pentylpyridine 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 - 3-Pentylpyridine 10V, Positive-QTOFsplash10-0udi-0900000000-3e07b25cac9e8d23bc4f2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Pentylpyridine 20V, Positive-QTOFsplash10-0udi-5900000000-dbda2a207a2d8bbda06a2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Pentylpyridine 40V, Positive-QTOFsplash10-0pbc-9100000000-a7dccda291df06d648cd2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Pentylpyridine 10V, Negative-QTOFsplash10-0002-0900000000-aaa0ea3e99ad904e07d42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Pentylpyridine 20V, Negative-QTOFsplash10-0002-0900000000-a8901cd87e708d59a7e72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Pentylpyridine 40V, Negative-QTOFsplash10-00gm-7900000000-b3d1453a4e758155e5ac2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Pentylpyridine 10V, Positive-QTOFsplash10-0udl-9800000000-55ac1bef9470c94a29692021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Pentylpyridine 20V, Positive-QTOFsplash10-0006-9200000000-e8231fd436f61263a28c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Pentylpyridine 40V, Positive-QTOFsplash10-066u-9200000000-ca6ac9c7c5bcc55239242021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Pentylpyridine 10V, Negative-QTOFsplash10-0002-0900000000-5752a5fb61261e2be13f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Pentylpyridine 20V, Negative-QTOFsplash10-0002-0900000000-32174b9633924c05a8832021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Pentylpyridine 40V, Negative-QTOFsplash10-004l-9100000000-b3d130801621a59b8d762021-09-23Wishart 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+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB013462
KNApSAcK IDNot Available
Chemspider ID208131
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound238307
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1583631
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.. .