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Showing metabocard for 1-Ethylpiperidine (HMDB0243877)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:05:52 UTC
Update Date2021-09-26 22:51:13 UTC
HMDB IDHMDB0243877
Secondary Accession NumbersNone
Metabolite Identification
Common Name1-Ethylpiperidine
Description1-Ethylpiperidine, also known as ephp CPD, belongs to the class of organic compounds known as piperidines. Piperidines are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms. Based on a literature review very few articles have been published on 1-Ethylpiperidine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-ethylpiperidine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Ethylpiperidine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0243877 (1-Ethylpiperidine)


  Mrv1572004191604172D          

  8  8  0  0  0  0            999 V2000
    0.0000    2.4750    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
    0.7145   -0.4125    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
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    0.7145    1.2375    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  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
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3D MOL for HMDB0243877 (1-Ethylpiperidine)

HMDB0243877
     RDKit          3D
1-Ethylpiperidine
 23 23  0  0  0  0  0  0  0  0999 V2000
    2.6307    0.4154   -0.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7071   -0.7839   -0.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3948   -0.4818   -0.2782 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4131    0.2571   -1.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8565   -0.1332   -0.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1653    0.4264    0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2449   -0.1660    1.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1810   -0.2154    1.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6613    0.8988   -1.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3188    1.1609    0.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6878    0.1583   -0.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7129   -1.2777   -1.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1601   -1.5082    0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1158    0.0992   -2.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3386    1.3434   -0.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9131   -1.2404   -0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5589    0.2305   -1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150    0.1480    0.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0192    1.5323    0.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6203   -1.1558    1.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3530    0.4859    2.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6422    0.7733    1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7171   -0.9673    1.7090 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  3  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
M  END
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3D SDF for HMDB0243877 (1-Ethylpiperidine)


  Mrv1572004191604172D          

  8  8  0  0  0  0            999 V2000
    0.0000    2.4750    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
    0.7145   -0.4125    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
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    0.7145    1.2375    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  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243877

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C7H15N/c1-2-8-6-4-3-5-7-8/h2-7H2,1H3

> <INCHI_KEY>
HTLZVHNRZJPSMI-UHFFFAOYSA-N

> <FORMULA>
C7H15N

> <MOLECULAR_WEIGHT>
113.204

> <EXACT_MASS>
113.120449487

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
14.511980457585402

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-ethylpiperidine

> <ALOGPS_LOGP>
2.11

> <JCHEM_LOGP>
1.3973435519999993

> <ALOGPS_LOGS>
-0.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.06490368300829

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
36.8787

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.53e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-ethylpiperidine

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0243877 (1-Ethylpiperidine)

HMDB0243877
     RDKit          3D
1-Ethylpiperidine
 23 23  0  0  0  0  0  0  0  0999 V2000
    2.6307    0.4154   -0.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7071   -0.7839   -0.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3948   -0.4818   -0.2782 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4131    0.2571   -1.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8565   -0.1332   -0.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1653    0.4264    0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2449   -0.1660    1.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1810   -0.2154    1.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6613    0.8988   -1.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3188    1.1609    0.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6878    0.1583   -0.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7129   -1.2777   -1.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1601   -1.5082    0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1158    0.0992   -2.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3386    1.3434   -0.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9131   -1.2404   -0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5589    0.2305   -1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150    0.1480    0.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0192    1.5323    0.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6203   -1.1558    1.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3530    0.4859    2.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6422    0.7733    1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7171   -0.9673    1.7090 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  3  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
M  END
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PDB for HMDB0243877 (1-Ethylpiperidine)

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       1.334   2.310   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    8                                                       
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    8                                                       
CONECT    8    2    6    7                                                  
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0243877 (1-Ethylpiperidine)

COMPND    HMDB0243877
HETATM    1  C1  UNL     1       2.631   0.415  -0.729  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.707  -0.784  -0.666  1.00  0.00           C  
HETATM    3  N1  UNL     1       0.395  -0.482  -0.278  1.00  0.00           N  
HETATM    4  C3  UNL     1      -0.413   0.257  -1.180  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.857  -0.133  -0.878  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.165   0.426   0.480  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.245  -0.166   1.513  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.181  -0.215   1.100  1.00  0.00           C  
HETATM    9  H1  UNL     1       2.661   0.899  -1.712  1.00  0.00           H  
HETATM   10  H2  UNL     1       2.319   1.161   0.062  1.00  0.00           H  
HETATM   11  H3  UNL     1       3.688   0.158  -0.423  1.00  0.00           H  
HETATM   12  H4  UNL     1       1.713  -1.278  -1.663  1.00  0.00           H  
HETATM   13  H5  UNL     1       2.160  -1.508   0.060  1.00  0.00           H  
HETATM   14  H6  UNL     1      -0.116   0.099  -2.210  1.00  0.00           H  
HETATM   15  H7  UNL     1      -0.339   1.343  -0.944  1.00  0.00           H  
HETATM   16  H8  UNL     1      -1.913  -1.240  -0.873  1.00  0.00           H  
HETATM   17  H9  UNL     1      -2.559   0.231  -1.647  1.00  0.00           H  
HETATM   18  H10 UNL     1      -3.215   0.148   0.712  1.00  0.00           H  
HETATM   19  H11 UNL     1      -2.019   1.532   0.503  1.00  0.00           H  
HETATM   20  H12 UNL     1      -1.620  -1.156   1.848  1.00  0.00           H  
HETATM   21  H13 UNL     1      -1.353   0.486   2.423  1.00  0.00           H  
HETATM   22  H14 UNL     1       0.642   0.773   1.328  1.00  0.00           H  
HETATM   23  H15 UNL     1       0.717  -0.967   1.709  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3   12   13
CONECT    3    4    8
CONECT    4    5   14   15
CONECT    5    6   16   17
CONECT    6    7   18   19
CONECT    7    8   20   21
CONECT    8   22   23
END
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SMILES for HMDB0243877 (1-Ethylpiperidine)

CCN1CCCCC1
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INCHI for HMDB0243877 (1-Ethylpiperidine)

InChI=1S/C7H15N/c1-2-8-6-4-3-5-7-8/h2-7H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
N-AethylpiperidinChEBI
EPHP CPDHMDB
1-Ethylpiperidine hypophosphiteHMDB
Chemical FormulaC7H15N
Average Molecular Weight113.204
Monoisotopic Molecular Weight113.120449487
IUPAC Name1-ethylpiperidine
Traditional NameN-ethylpiperidine
CAS Registry NumberNot Available
SMILES
CCN1CCCCC1
InChI Identifier
InChI=1S/C7H15N/c1-2-8-6-4-3-5-7-8/h2-7H2,1H3
InChI KeyHTLZVHNRZJPSMI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as piperidines. Piperidines are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPiperidines
Sub ClassNot Available
Direct ParentPiperidines
Alternative Parents
Substituents
  • Piperidine
  • Tertiary aliphatic amine
  • Tertiary amine
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Amine
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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
logP2.11ALOGPS
logP1.4ChemAxon
logS-0.4ALOGPS
pKa (Strongest Basic)10.06ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area3.24 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity36.88 m³·mol⁻¹ChemAxon
Polarizability14.51 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
DeepCCS[M+H]+131.39530932474
DeepCCS[M-H]-129.14130932474
DeepCCS[M-2H]-164.86730932474
DeepCCS[M+Na]+139.90330932474
AllCCS[M+H]+122.232859911
AllCCS[M+H-H2O]+117.432859911
AllCCS[M+NH4]+126.832859911
AllCCS[M+Na]+128.132859911
AllCCS[M-H]-129.432859911
AllCCS[M+Na-2H]-132.232859911
AllCCS[M+HCOO]-135.232859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20228.5469 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.19 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid550.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid278.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid109.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid172.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid67.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid259.5 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 Acid257.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)635.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid617.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid43.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid706.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid171.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid213.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate866.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA497.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water239.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-EthylpiperidineCCN1CCCCC1988.0Standard polar33892256
1-EthylpiperidineCCN1CCCCC1826.0Standard non polar33892256
1-EthylpiperidineCCN1CCCCC1849.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Ethylpiperidine GC-MS (Non-derivatized) - 70eV, Positivesplash10-01yt-9000000000-13a03a4022d1aa3d60d82021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Ethylpiperidine 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 - 1-Ethylpiperidine 10V, Positive-QTOFsplash10-03di-0900000000-d9de8bbc4c5f8b9c97942016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Ethylpiperidine 20V, Positive-QTOFsplash10-03di-3900000000-780de8ad90809124117b2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Ethylpiperidine 40V, Positive-QTOFsplash10-002f-9000000000-1732089ba8ed0e0559072016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Ethylpiperidine 10V, Negative-QTOFsplash10-03di-0900000000-f9f39312ea4ea76971552016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Ethylpiperidine 20V, Negative-QTOFsplash10-03di-2900000000-85877c4d2fbc924ee0ce2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Ethylpiperidine 40V, Negative-QTOFsplash10-006x-9000000000-41a1957af88bd21c18492016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Ethylpiperidine 10V, Positive-QTOFsplash10-03di-0900000000-3f52bcec453aac9ce7a92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Ethylpiperidine 20V, Positive-QTOFsplash10-03di-3900000000-63941cd1e02dffdee9e92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Ethylpiperidine 40V, Positive-QTOFsplash10-0234-9200000000-6266b6b6c331f569bba62021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Ethylpiperidine 10V, Negative-QTOFsplash10-03di-0900000000-5b34b0e413542eb1a13b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Ethylpiperidine 20V, Negative-QTOFsplash10-03di-0900000000-7d79424d41ce441a8fc82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Ethylpiperidine 40V, Negative-QTOFsplash10-000x-9100000000-50e954840ab8150fb50d2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID12466
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13007
PDB IDNot Available
ChEBI ID39017
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 References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]