Hmdb loader

Showing metabocard for (S)-2-Propylpiperidine (HMDB0030285)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:35:55 UTC
Update Date2023-02-21 17:19:31 UTC
HMDB IDHMDB0030285
Secondary Accession Numbers
  • HMDB30285
Metabolite Identification
Common Name(S)-2-Propylpiperidine
Description(S)-2-Propylpiperidine belongs to the class of organic compounds known as alkaloids and derivatives. These are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus (S)-2-Propylpiperidine has been detected, but not quantified in, black elderberries (Sambucus nigra) and pomegranates (Punica granatum). This could make (S)-2-propylpiperidine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (S)-2-Propylpiperidine.
Structure
Data?1676999971
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0030285 ((S)-2-Propylpiperidine)


  Mrv0541 05061305082D          

  9  9  0  0  0  0            999 V2000
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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
    0.7145   -0.4125    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
    0.0000    0.8250    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0030285 ((S)-2-Propylpiperidine)

HMDB0030285
     RDKit          3D
(S)-2-Propylpiperidine
 26 26  0  0  0  0  0  0  0  0999 V2000
    3.4077   -0.5411    0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1729   -0.6083   -0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1495    0.3490    0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1374    0.3197   -0.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1376    1.2614   -0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0323    0.6191    0.9123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6408   -0.5886    0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4650   -1.5581    0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5929   -1.0005   -0.9383 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2423   -0.0129   -0.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2296   -0.0453    1.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7547   -1.5943    0.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7778   -1.6363   -0.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4669   -0.2761   -1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9691    0.1363    1.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5893    1.3733    0.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1694    0.7473   -1.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5962    2.1385    0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8133    1.6008   -0.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7818    1.3268    1.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3875    0.2664    1.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4479   -1.0520    0.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9447   -0.3253   -0.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9932   -1.7463    1.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9017   -2.4899   -0.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0569   -1.1110   -1.8721 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  1  0
  7  8  1  0
  8  9  1  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
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
M  END
Download

3D SDF for HMDB0030285 ((S)-2-Propylpiperidine)


  Mrv0541 05061305082D          

  9  9  0  0  0  0            999 V2000
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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
    0.7145   -0.4125    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
    0.0000    0.8250    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030285

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC1CCCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C8H17N/c1-2-5-8-6-3-4-7-9-8/h8-9H,2-7H2,1H3

> <INCHI_KEY>
NDNUANOUGZGEPO-UHFFFAOYSA-N

> <FORMULA>
C8H17N

> <MOLECULAR_WEIGHT>
127.2273

> <EXACT_MASS>
127.136099549

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.566658610016418

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-propylpiperidine

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
2.0411537446666665

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.580740541813658

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
40.3792

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.96e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-propylpiperidine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0030285 ((S)-2-Propylpiperidine)

HMDB0030285
     RDKit          3D
(S)-2-Propylpiperidine
 26 26  0  0  0  0  0  0  0  0999 V2000
    3.4077   -0.5411    0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1729   -0.6083   -0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1495    0.3490    0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1374    0.3197   -0.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1376    1.2614   -0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0323    0.6191    0.9123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6408   -0.5886    0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4650   -1.5581    0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5929   -1.0005   -0.9383 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2423   -0.0129   -0.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2296   -0.0453    1.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7547   -1.5943    0.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7778   -1.6363   -0.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4669   -0.2761   -1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9691    0.1363    1.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5893    1.3733    0.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1694    0.7473   -1.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5962    2.1385    0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8133    1.6008   -0.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7818    1.3268    1.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3875    0.2664    1.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4479   -1.0520    0.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9447   -0.3253   -0.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9932   -1.7463    1.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9017   -2.4899   -0.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0569   -1.1110   -1.8721 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  1  0
  7  8  1  0
  8  9  1  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
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
M  END
Download

PDB for HMDB0030285 ((S)-2-Propylpiperidine)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   4.620   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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.667   1.540   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
Download

3D PDB for HMDB0030285 ((S)-2-Propylpiperidine)

COMPND    HMDB0030285
HETATM    1  C1  UNL     1       3.408  -0.541   0.409  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.173  -0.608  -0.440  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.149   0.349   0.135  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.137   0.320  -0.699  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.138   1.261  -0.129  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.032   0.619   0.912  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.641  -0.589   0.209  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.465  -1.558   0.050  1.00  0.00           C  
HETATM    9  N1  UNL     1      -0.593  -1.001  -0.938  1.00  0.00           N  
HETATM   10  H1  UNL     1       4.242  -0.013  -0.082  1.00  0.00           H  
HETATM   11  H2  UNL     1       3.230  -0.045   1.385  1.00  0.00           H  
HETATM   12  H3  UNL     1       3.755  -1.594   0.567  1.00  0.00           H  
HETATM   13  H4  UNL     1       1.778  -1.636  -0.549  1.00  0.00           H  
HETATM   14  H5  UNL     1       2.467  -0.276  -1.468  1.00  0.00           H  
HETATM   15  H6  UNL     1       0.969   0.136   1.187  1.00  0.00           H  
HETATM   16  H7  UNL     1       1.589   1.373   0.024  1.00  0.00           H  
HETATM   17  H8  UNL     1       0.169   0.747  -1.696  1.00  0.00           H  
HETATM   18  H9  UNL     1      -0.596   2.138   0.317  1.00  0.00           H  
HETATM   19  H10 UNL     1      -1.813   1.601  -0.958  1.00  0.00           H  
HETATM   20  H11 UNL     1      -2.782   1.327   1.255  1.00  0.00           H  
HETATM   21  H12 UNL     1      -1.387   0.266   1.754  1.00  0.00           H  
HETATM   22  H13 UNL     1      -3.448  -1.052   0.799  1.00  0.00           H  
HETATM   23  H14 UNL     1      -2.945  -0.325  -0.824  1.00  0.00           H  
HETATM   24  H15 UNL     1      -0.993  -1.746   1.016  1.00  0.00           H  
HETATM   25  H16 UNL     1      -1.902  -2.490  -0.365  1.00  0.00           H  
HETATM   26  H17 UNL     1      -1.057  -1.111  -1.872  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4   15   16
CONECT    4    5    9   17
CONECT    5    6   18   19
CONECT    6    7   20   21
CONECT    7    8   22   23
CONECT    8    9   24   25
CONECT    9   26
END
Download

SMILES for HMDB0030285 ((S)-2-Propylpiperidine)

CCCC1CCCCN1
Download

INCHI for HMDB0030285 ((S)-2-Propylpiperidine)

InChI=1S/C8H17N/c1-2-5-8-6-3-4-7-9-8/h8-9H,2-7H2,1H3
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Propyl-piperidineChEMBL, HMDB
(+)-ConiineHMDB
(2S)-2-PropylpiperidineHMDB
(S)-(+)-ConIIneHMDB
(S)-beta-PropylpiperidineHMDB
2-PropylpiperidineHMDB
alpha-ConineHMDB
CicutinHMDB
CicutineHMDB, MeSH
ConIInHMDB
ConIIneHMDB, MeSH
ConineHMDB
D-ConicineHMDB
ConicineMeSH, HMDB
Coniine hydrochloride, (+-)-isomerMeSH, HMDB
Coniine hydrochloride, (S)-isomerMeSH, HMDB
Coniine, (+-)-isomerMeSH, HMDB
KoniinMeSH, HMDB
Coniine hydrobromide, (S)-isomerMeSH, HMDB
Coniine, (S)-isomerMeSH, HMDB
Chemical FormulaC8H17N
Average Molecular Weight127.2273
Monoisotopic Molecular Weight127.136099549
IUPAC Name2-propylpiperidine
Traditional Name2-propylpiperidine
CAS Registry Number458-88-8
SMILES
CCCC1CCCCN1
InChI Identifier
InChI=1S/C8H17N/c1-2-5-8-6-3-4-7-9-8/h8-9H,2-7H2,1H3
InChI KeyNDNUANOUGZGEPO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkaloids and derivatives. These are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus.
KingdomOrganic compounds
Super ClassAlkaloids and derivatives
ClassNot Available
Sub ClassNot Available
Direct ParentAlkaloids and derivatives
Alternative Parents
Substituents
  • Alkaloid or derivatives
  • Piperidine
  • Azacycle
  • Organoheterocyclic compound
  • Secondary amine
  • Secondary aliphatic amine
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Amine
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Health effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-2 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility18 mg/mLNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility3.96 g/LALOGPS
logP2.5ALOGPS
logP2.04ChemAxon
logS-1.5ALOGPS
pKa (Strongest Basic)10.58ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area12.03 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity40.38 m³·mol⁻¹ChemAxon
Polarizability16.57 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]+127.28431661259
DarkChem[M-H]-123.47631661259
DeepCCS[M+H]+132.84930932474
DeepCCS[M-H]-129.99830932474
DeepCCS[M-2H]-166.49530932474
DeepCCS[M+Na]+141.27830932474
AllCCS[M+H]+127.932859911
AllCCS[M+H-H2O]+123.132859911
AllCCS[M+NH4]+132.332859911
AllCCS[M+Na]+133.632859911
AllCCS[M-H]-132.832859911
AllCCS[M+Na-2H]-135.032859911
AllCCS[M+HCOO]-137.432859911

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, 2022.2.65 minutes32390414
Predicted by Siyang on May 30, 20229.5441 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.83 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid142.0 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1022.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid288.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid122.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid175.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid92.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid295.7 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 Acid311.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)401.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid747.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid276.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid874.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid187.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid246.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate753.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA365.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water114.8 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(S)-2-PropylpiperidineCCCC1CCCCN11217.0Standard polar33892256
(S)-2-PropylpiperidineCCCC1CCCCN1988.3Standard non polar33892256
(S)-2-PropylpiperidineCCCC1CCCCN1997.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(S)-2-Propylpiperidine,1TMS,isomer #1CCCC1CCCCN1[Si](C)(C)C1157.4Semi standard non polar33892256
(S)-2-Propylpiperidine,1TMS,isomer #1CCCC1CCCCN1[Si](C)(C)C1228.2Standard non polar33892256
(S)-2-Propylpiperidine,1TBDMS,isomer #1CCCC1CCCCN1[Si](C)(C)C(C)(C)C1390.5Semi standard non polar33892256
(S)-2-Propylpiperidine,1TBDMS,isomer #1CCCC1CCCCN1[Si](C)(C)C(C)(C)C1436.2Standard non polar33892256
Spectra
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 IDFDB002120
KNApSAcK IDC00002031
Chemspider ID9591
KEGG Compound IDC06523
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9985
PDB IDNot Available
ChEBI ID127791
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1359891
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.. .