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Showing metabocard for 2-Propylpyridine (HMDB0032497)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:07 UTC
Update Date2023-02-21 17:22:16 UTC
HMDB IDHMDB0032497
Secondary Accession Numbers
  • HMDB32497
Metabolite Identification
Common Name2-Propylpyridine
Description2-Propylpyridine, also known as conyrin or pyridine, 1-propyl, 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. Based on a literature review a small amount of articles have been published on 2-Propylpyridine.
Structure
Data?1677000136
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032497 (2-Propylpyridine)


  Mrv1652304272018122D          

  9  9  0  0  0  0            999 V2000
   -0.8250    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.1434    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
   -0.8250    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
   -0.4125    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
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3D MOL for HMDB0032497 (2-Propylpyridine)

HMDB0032497
     RDKit          3D
2-Propylpyridine
 20 20  0  0  0  0  0  0  0  0999 V2000
   -3.2373   -0.3156    0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8241   -0.0965   -0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8874   -0.3402    0.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5353   -0.1554    0.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1606    1.0718    0.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4888    1.2521    0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087    0.1623   -0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -1.0560   -0.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -1.1761   -0.0914 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9581    0.3537   -0.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4849   -1.3826   -0.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2539   -0.0714    1.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6474   -0.7744   -1.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7791    0.9537   -0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1329    0.3942    1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0544   -1.3376    1.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6305    1.9452    0.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9944    2.2111    0.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2504    0.2616   -0.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1527   -1.9000   -0.8195 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
  8 20  1  0
M  END
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3D SDF for HMDB0032497 (2-Propylpyridine)


  Mrv1652304272018122D          

  9  9  0  0  0  0            999 V2000
   -0.8250    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.1434    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
   -0.8250    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
   -0.4125    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032497

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC1=CC=CC=N1

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

> <INCHI_KEY>
OIALIKXMLIAOSN-UHFFFAOYSA-N

> <FORMULA>
C8H11N

> <MOLECULAR_WEIGHT>
121.1796

> <EXACT_MASS>
121.089149357

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
14.403694167134692

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-propylpyridine

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
2.0320480699999997

> <ALOGPS_LOGS>
-0.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.599318423022279

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
37.7205

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.03e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propazin

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032497 (2-Propylpyridine)

HMDB0032497
     RDKit          3D
2-Propylpyridine
 20 20  0  0  0  0  0  0  0  0999 V2000
   -3.2373   -0.3156    0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8241   -0.0965   -0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8874   -0.3402    0.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5353   -0.1554    0.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1606    1.0718    0.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4888    1.2521    0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087    0.1623   -0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -1.0560   -0.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -1.1761   -0.0914 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9581    0.3537   -0.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4849   -1.3826   -0.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2539   -0.0714    1.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6474   -0.7744   -1.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7791    0.9537   -0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1329    0.3942    1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0544   -1.3376    1.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6305    1.9452    0.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9944    2.2111    0.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2504    0.2616   -0.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1527   -1.9000   -0.8195 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
  8 20  1  0
M  END
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PDB for HMDB0032497 (2-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      -1.540   5.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.770   4.001   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       0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.540   2.667   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      -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  N   UNK     0      -1.540   0.000   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    5                                                       
CONECT    3    4    6                                                       
CONECT    4    3    7                                                       
CONECT    5    2    8                                                       
CONECT    6    3    8                                                       
CONECT    7    4    9                                                       
CONECT    8    5    6    9                                                  
CONECT    9    7    8                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0032497 (2-Propylpyridine)

COMPND    HMDB0032497
HETATM    1  C1  UNL     1      -3.237  -0.316   0.101  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.824  -0.096  -0.406  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.887  -0.340   0.748  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.535  -0.155   0.374  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.161   1.072   0.488  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.489   1.252   0.141  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.209   0.162  -0.335  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.562  -1.056  -0.441  1.00  0.00           C  
HETATM    9  N1  UNL     1       1.276  -1.176  -0.091  1.00  0.00           N  
HETATM   10  H1  UNL     1      -3.958   0.354  -0.447  1.00  0.00           H  
HETATM   11  H2  UNL     1      -3.485  -1.383  -0.056  1.00  0.00           H  
HETATM   12  H3  UNL     1      -3.254  -0.071   1.175  1.00  0.00           H  
HETATM   13  H4  UNL     1      -1.647  -0.774  -1.255  1.00  0.00           H  
HETATM   14  H5  UNL     1      -1.779   0.954  -0.755  1.00  0.00           H  
HETATM   15  H6  UNL     1      -1.133   0.394   1.546  1.00  0.00           H  
HETATM   16  H7  UNL     1      -1.054  -1.338   1.182  1.00  0.00           H  
HETATM   17  H8  UNL     1       0.631   1.945   0.856  1.00  0.00           H  
HETATM   18  H9  UNL     1       2.994   2.211   0.225  1.00  0.00           H  
HETATM   19  H10 UNL     1       4.250   0.262  -0.618  1.00  0.00           H  
HETATM   20  H11 UNL     1       3.153  -1.900  -0.819  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   20
END
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SMILES for HMDB0032497 (2-Propylpyridine)

CCCC1=CC=CC=N1
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INCHI for HMDB0032497 (2-Propylpyridine)

InChI=1S/C8H11N/c1-2-5-8-6-3-4-7-9-8/h3-4,6-7H,2,5H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Propyl-pyridineHMDB
1-(2-Pyridyl)propaneHMDB
1-Propyl-pyridineHMDB
2-N-PropylpyridineHMDB
ConyrinHMDB
ConyrineHMDB
PYRIDINE, 1-propylHMDB
Chemical FormulaC8H11N
Average Molecular Weight121.1796
Monoisotopic Molecular Weight121.089149357
IUPAC Name2-propylpyridine
Traditional Namepropazin
CAS Registry Number622-39-9
SMILES
CCCC1=CC=CC=N1
InChI Identifier
InChI=1S/C8H11N/c1-2-5-8-6-3-4-7-9-8/h3-4,6-7H,2,5H2,1H3
InChI KeyOIALIKXMLIAOSN-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 effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point2 °CNot Available
Boiling Point169.00 to 171.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0The Good Scents Company Information System
LogP2.238 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility30.3 g/LALOGPS
logP2.41ALOGPS
logP2.03ChemAxon
logS-0.6ALOGPS
pKa (Strongest Basic)5.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity37.72 m³·mol⁻¹ChemAxon
Polarizability14.4 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]+124.31331661259
DarkChem[M-H]-122.6231661259
DeepCCS[M+H]+126.37630932474
DeepCCS[M-H]-123.57630932474
DeepCCS[M-2H]-159.99530932474
DeepCCS[M+Na]+134.89130932474
AllCCS[M+H]+123.732859911
AllCCS[M+H-H2O]+118.732859911
AllCCS[M+NH4]+128.332859911
AllCCS[M+Na]+129.632859911
AllCCS[M-H]-128.132859911
AllCCS[M+Na-2H]-130.132859911
AllCCS[M+HCOO]-132.432859911

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, 2022.4.21 minutes32390414
Predicted by Siyang on May 30, 20229.5049 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.61 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid44.5 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1332.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid322.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid117.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid194.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid83.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid298.0 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 Acid300.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)82.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid731.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid131.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid860.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid214.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid230.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate394.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA253.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water50.9 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-PropylpyridineCCCC1=CC=CC=N11384.8Standard polar33892256
2-PropylpyridineCCCC1=CC=CC=N1990.1Standard non polar33892256
2-PropylpyridineCCCC1=CC=CC=N1986.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Propylpyridine EI-B (Non-derivatized)splash10-002f-9100000000-bb436ec56de430e8e0832017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Propylpyridine EI-B (Non-derivatized)splash10-0006-9200000000-b313f35a38191d1cb5a42017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Propylpyridine EI-B (Non-derivatized)splash10-002f-9100000000-bb436ec56de430e8e0832018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Propylpyridine EI-B (Non-derivatized)splash10-0006-9200000000-b313f35a38191d1cb5a42018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Propylpyridine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9200000000-658bec2bc677569e764e2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Propylpyridine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Propylpyridine Orbitrap 2V, positive-QTOFsplash10-00di-0900000000-03290763d971604e5bae2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Propylpyridine Orbitrap 3V, positive-QTOFsplash10-00di-1900000000-8ca270844e74986f7ff22020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Propylpyridine Orbitrap 4V, positive-QTOFsplash10-00dl-6900000000-cfa6c9120472749b338d2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Propylpyridine Orbitrap 5V, positive-QTOFsplash10-0006-9300000000-0ed1e251b7e53aa8f9162020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Propylpyridine Orbitrap 6V, positive-QTOFsplash10-0006-9000000000-eecb5a1de73efb4c89702020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Propylpyridine Orbitrap 7V, positive-QTOFsplash10-0006-9000000000-1d10d6e487120f1b44222020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Propylpyridine Orbitrap 9V, positive-QTOFsplash10-0006-9000000000-096908e3a499d18d3ba52020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Propylpyridine n/a 8V, positive-QTOFsplash10-0006-9000000000-205c2863f5de7f6b1e7d2020-07-22HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propylpyridine 10V, Positive-QTOFsplash10-00di-0900000000-3667f58350bc82fa60b82016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propylpyridine 20V, Positive-QTOFsplash10-00di-3900000000-2fe31a391096176a7d2b2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propylpyridine 40V, Positive-QTOFsplash10-0f6x-9000000000-db60b5f87770cfef05e92016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propylpyridine 10V, Negative-QTOFsplash10-00di-0900000000-09f338d275b8109764412016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propylpyridine 20V, Negative-QTOFsplash10-00di-1900000000-cf3d9233a3a326d1d3cd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propylpyridine 40V, Negative-QTOFsplash10-0ufr-9200000000-62826fc8fcf92b4e10902016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propylpyridine 10V, Positive-QTOFsplash10-00di-2900000000-8f85e2485b238c6e442b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propylpyridine 20V, Positive-QTOFsplash10-006x-9200000000-6dc1ffff8a4d876236d82021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propylpyridine 40V, Positive-QTOFsplash10-0fbc-9000000000-8df2125b2d53ad1ac31e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propylpyridine 10V, Negative-QTOFsplash10-00di-0900000000-300e5678301fe5e998c42021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propylpyridine 20V, Negative-QTOFsplash10-00di-3900000000-9e67057b42c6f6137f1f2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propylpyridine 40V, Negative-QTOFsplash10-01r6-9000000000-160651b01ff8cb63215b2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart 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
  • Cytoplasm
  • Extracellular
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 IDFDB010145
KNApSAcK IDNot Available
Chemspider ID62530
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound69320
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1180611
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .