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Showing metabocard for 2-acetyl-1,4,5,6-tetrahydropyridine (HMDB0303846)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 05:05:35 UTC
Update Date2021-09-24 05:05:35 UTC
HMDB IDHMDB0303846
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-acetyl-1,4,5,6-tetrahydropyridine
Description6-acetyl-1,2,3,4-tetrahydropyridine belongs to the class of organic compounds known as tetrahydropyridines. These are derivatives of pyridine in which two double bonds in the pyridine moiety are reduced by adding four hydrogen atoms. Based on a literature review a significant number of articles have been published on 6-acetyl-1,2,3,4-tetrahydropyridine.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303846 (2-acetyl-1,4,5,6-tetrahydropyridine)


  Mrv1533004241505472D          

  9  9  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
    1.4289    2.4750    0.0000 O   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 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   -0.4125    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
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
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3D MOL for HMDB0303846 (2-acetyl-1,4,5,6-tetrahydropyridine)

HMDB0303846
     RDKit          3D
2-acetyl-1,4,5,6-tetrahydropyridine
 20 20  0  0  0  0  0  0  0  0999 V2000
    2.9718   -0.2455    0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8294    0.5387    0.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0597    1.4450    1.6294 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4570    0.2972    0.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2498   -0.6799   -0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1311   -0.9610   -0.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1154    0.0809   -0.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9170    0.5003    0.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5934    1.0849    0.9356 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9220    0.0044    0.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0965    0.0073   -0.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7049   -1.3169    0.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1050   -1.2404   -0.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4506   -1.9904   -0.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0918   -1.0120   -2.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1482   -0.3072   -0.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9685    0.9988   -1.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7049    1.1884    1.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9292   -0.4024    1.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3460    2.0096    1.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  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
  5 13  1  0
  6 14  1  0
  6 15  1  0
  7 16  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  0
  9 20  1  0
M  END
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3D SDF for HMDB0303846 (2-acetyl-1,4,5,6-tetrahydropyridine)


  Mrv1533004241505472D          

  9  9  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
    1.4289    2.4750    0.0000 O   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 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   -0.4125    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
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303846

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)C1=CCCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C7H11NO/c1-6(9)7-4-2-3-5-8-7/h4,8H,2-3,5H2,1H3

> <INCHI_KEY>
HRAOWRVFLSYJKN-UHFFFAOYSA-N

> <FORMULA>
C7H11NO

> <MOLECULAR_WEIGHT>
125.171

> <EXACT_MASS>
125.084063978

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
13.88882579126076

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(1,4,5,6-tetrahydropyridin-2-yl)ethan-1-one

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
0.49698539333333347

> <ALOGPS_LOGS>
-0.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.095880347166495

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
37.78489999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.77e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-acetyltetrahydropyridine

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0303846 (2-acetyl-1,4,5,6-tetrahydropyridine)

HMDB0303846
     RDKit          3D
2-acetyl-1,4,5,6-tetrahydropyridine
 20 20  0  0  0  0  0  0  0  0999 V2000
    2.9718   -0.2455    0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8294    0.5387    0.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0597    1.4450    1.6294 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4570    0.2972    0.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2498   -0.6799   -0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1311   -0.9610   -0.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1154    0.0809   -0.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9170    0.5003    0.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5934    1.0849    0.9356 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9220    0.0044    0.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0965    0.0073   -0.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7049   -1.3169    0.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1050   -1.2404   -0.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4506   -1.9904   -0.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0918   -1.0120   -2.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1482   -0.3072   -0.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9685    0.9988   -1.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7049    1.1884    1.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9292   -0.4024    1.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3460    2.0096    1.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  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
  5 13  1  0
  6 14  1  0
  6 15  1  0
  7 16  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  0
  9 20  1  0
M  END
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PDB for HMDB0303846 (2-acetyl-1,4,5,6-tetrahydropyridine)

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         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  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0303846 (2-acetyl-1,4,5,6-tetrahydropyridine)

COMPND    HMDB0303846
HETATM    1  C1  UNL     1       2.972  -0.245   0.271  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.829   0.539   0.799  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.060   1.445   1.629  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.457   0.297   0.392  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.250  -0.680  -0.498  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.131  -0.961  -0.941  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.115   0.081  -0.573  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.917   0.500   0.885  1.00  0.00           C  
HETATM    9  N1  UNL     1      -0.593   1.085   0.936  1.00  0.00           N  
HETATM   10  H1  UNL     1       3.922   0.004   0.765  1.00  0.00           H  
HETATM   11  H2  UNL     1       3.096   0.007  -0.804  1.00  0.00           H  
HETATM   12  H3  UNL     1       2.705  -1.317   0.390  1.00  0.00           H  
HETATM   13  H4  UNL     1       1.105  -1.240  -0.872  1.00  0.00           H  
HETATM   14  H5  UNL     1      -1.451  -1.990  -0.634  1.00  0.00           H  
HETATM   15  H6  UNL     1      -1.092  -1.012  -2.065  1.00  0.00           H  
HETATM   16  H7  UNL     1      -3.148  -0.307  -0.631  1.00  0.00           H  
HETATM   17  H8  UNL     1      -1.968   0.999  -1.178  1.00  0.00           H  
HETATM   18  H9  UNL     1      -2.705   1.188   1.215  1.00  0.00           H  
HETATM   19  H10 UNL     1      -1.929  -0.402   1.531  1.00  0.00           H  
HETATM   20  H11 UNL     1      -0.346   2.010   1.325  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    3    4
CONECT    4    5    5    9
CONECT    5    6   13
CONECT    6    7   14   15
CONECT    7    8   16   17
CONECT    8    9   18   19
CONECT    9   20
END
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SMILES for HMDB0303846 (2-acetyl-1,4,5,6-tetrahydropyridine)

CC(=O)C1=CCCCN1
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INCHI for HMDB0303846 (2-acetyl-1,4,5,6-tetrahydropyridine)

InChI=1S/C7H11NO/c1-6(9)7-4-2-3-5-8-7/h4,8H,2-3,5H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-AcetyltetrahydropyridineChEBI
Chemical FormulaC7H11NO
Average Molecular Weight125.171
Monoisotopic Molecular Weight125.084063978
IUPAC Name1-(1,4,5,6-tetrahydropyridin-2-yl)ethan-1-one
Traditional Name2-acetyltetrahydropyridine
CAS Registry NumberNot Available
SMILES
CC(=O)C1=CCCCN1
InChI Identifier
InChI=1S/C7H11NO/c1-6(9)7-4-2-3-5-8-7/h4,8H,2-3,5H2,1H3
InChI KeyHRAOWRVFLSYJKN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tetrahydropyridines. These are derivatives of pyridine in which two double bonds in the pyridine moiety are reduced by adding four hydrogen atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassHydropyridines
Direct ParentTetrahydropyridines
Alternative Parents
Substituents
  • Tetrahydropyridine
  • Alpha-aminoketone
  • Ketone
  • Secondary aliphatic amine
  • Enamine
  • Secondary amine
  • Azacycle
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Amine
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
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
logP0.79ALOGPS
logP0.5ChemAxon
logS-0.34ALOGPS
pKa (Strongest Basic)4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.1 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity37.78 m³·mol⁻¹ChemAxon
Polarizability13.89 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]+125.06632859911
AllCCS[M+H-H2O]+120.21132859911
AllCCS[M+Na]+130.90832859911
AllCCS[M+NH4]+129.59932859911
AllCCS[M-H]-127.25232859911
AllCCS[M+Na-2H]-129.35132859911
AllCCS[M+HCOO]-131.7132859911
DeepCCS[M+H]+124.10130932474
DeepCCS[M-H]-120.78830932474
DeepCCS[M-2H]-157.7430932474
DeepCCS[M+Na]+132.82830932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20229.0834 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.54 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid935.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid303.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid100.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid181.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid61.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid246.9 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 Acid288.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)369.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid659.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid195.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid872.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid205.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid233.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate585.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA283.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water152.3 seconds40023050

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-acetyl-1,4,5,6-tetrahydropyridine,1TMS,isomer #1C=C(O[Si](C)(C)C)C1=CCCCN11365.4Semi standard non polar33892256
2-acetyl-1,4,5,6-tetrahydropyridine,1TMS,isomer #1C=C(O[Si](C)(C)C)C1=CCCCN11358.9Standard non polar33892256
2-acetyl-1,4,5,6-tetrahydropyridine,1TMS,isomer #1C=C(O[Si](C)(C)C)C1=CCCCN11888.9Standard polar33892256
2-acetyl-1,4,5,6-tetrahydropyridine,1TMS,isomer #2CC(=O)C1=CCCCN1[Si](C)(C)C1392.3Semi standard non polar33892256
2-acetyl-1,4,5,6-tetrahydropyridine,1TMS,isomer #2CC(=O)C1=CCCCN1[Si](C)(C)C1277.6Standard non polar33892256
2-acetyl-1,4,5,6-tetrahydropyridine,1TMS,isomer #2CC(=O)C1=CCCCN1[Si](C)(C)C1811.7Standard polar33892256
2-acetyl-1,4,5,6-tetrahydropyridine,2TMS,isomer #1C=C(O[Si](C)(C)C)C1=CCCCN1[Si](C)(C)C1508.1Semi standard non polar33892256
2-acetyl-1,4,5,6-tetrahydropyridine,2TMS,isomer #1C=C(O[Si](C)(C)C)C1=CCCCN1[Si](C)(C)C1427.4Standard non polar33892256
2-acetyl-1,4,5,6-tetrahydropyridine,2TMS,isomer #1C=C(O[Si](C)(C)C)C1=CCCCN1[Si](C)(C)C1796.6Standard polar33892256
2-acetyl-1,4,5,6-tetrahydropyridine,1TBDMS,isomer #1C=C(O[Si](C)(C)C(C)(C)C)C1=CCCCN11600.3Semi standard non polar33892256
2-acetyl-1,4,5,6-tetrahydropyridine,1TBDMS,isomer #1C=C(O[Si](C)(C)C(C)(C)C)C1=CCCCN11533.0Standard non polar33892256
2-acetyl-1,4,5,6-tetrahydropyridine,1TBDMS,isomer #1C=C(O[Si](C)(C)C(C)(C)C)C1=CCCCN12124.8Standard polar33892256
2-acetyl-1,4,5,6-tetrahydropyridine,1TBDMS,isomer #2CC(=O)C1=CCCCN1[Si](C)(C)C(C)(C)C1616.2Semi standard non polar33892256
2-acetyl-1,4,5,6-tetrahydropyridine,1TBDMS,isomer #2CC(=O)C1=CCCCN1[Si](C)(C)C(C)(C)C1504.7Standard non polar33892256
2-acetyl-1,4,5,6-tetrahydropyridine,1TBDMS,isomer #2CC(=O)C1=CCCCN1[Si](C)(C)C(C)(C)C2009.1Standard polar33892256
2-acetyl-1,4,5,6-tetrahydropyridine,2TBDMS,isomer #1C=C(O[Si](C)(C)C(C)(C)C)C1=CCCCN1[Si](C)(C)C(C)(C)C1936.6Semi standard non polar33892256
2-acetyl-1,4,5,6-tetrahydropyridine,2TBDMS,isomer #1C=C(O[Si](C)(C)C(C)(C)C)C1=CCCCN1[Si](C)(C)C(C)(C)C1795.3Standard non polar33892256
2-acetyl-1,4,5,6-tetrahydropyridine,2TBDMS,isomer #1C=C(O[Si](C)(C)C(C)(C)C)C1=CCCCN1[Si](C)(C)C(C)(C)C2040.1Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-acetyl-1,4,5,6-tetrahydropyridine 10V, Positive-QTOFsplash10-004i-0900000000-180c08c196438fb97e5e2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-acetyl-1,4,5,6-tetrahydropyridine 20V, Positive-QTOFsplash10-0pdi-9800000000-f846568996f81e8f19df2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-acetyl-1,4,5,6-tetrahydropyridine 40V, Positive-QTOFsplash10-0zfr-9000000000-154ca28771cbca2f4e0a2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-acetyl-1,4,5,6-tetrahydropyridine 10V, Negative-QTOFsplash10-00di-0900000000-18be01b2c44074c5b0422019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-acetyl-1,4,5,6-tetrahydropyridine 20V, Negative-QTOFsplash10-00di-0900000000-8a8c5f5aaafae64469512019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-acetyl-1,4,5,6-tetrahydropyridine 40V, Negative-QTOFsplash10-067i-9200000000-924408c22937b78503ab2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-acetyl-1,4,5,6-tetrahydropyridine 10V, Negative-QTOFsplash10-00di-1900000000-5a624b797e482fd2b7482021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-acetyl-1,4,5,6-tetrahydropyridine 20V, Negative-QTOFsplash10-008c-9300000000-806f8c3a27e29262e13c2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-acetyl-1,4,5,6-tetrahydropyridine 40V, Negative-QTOFsplash10-0006-9000000000-f12dd10b3cdec811855d2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-acetyl-1,4,5,6-tetrahydropyridine 10V, Positive-QTOFsplash10-004i-0900000000-ca6a3b3decadd008391a2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-acetyl-1,4,5,6-tetrahydropyridine 20V, Positive-QTOFsplash10-002f-9400000000-35d47592a179c76181c02021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-acetyl-1,4,5,6-tetrahydropyridine 40V, Positive-QTOFsplash10-0006-9000000000-14978e09817ed0c941972021-10-21Wishart 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 IDFDB029659
KNApSAcK IDNot Available
Chemspider ID453748
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound520194
PDB IDNot Available
ChEBI ID59534
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1551891
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available