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Showing metabocard for 6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone (HMDB0035178)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:07:37 UTC
Update Date2023-02-21 17:24:40 UTC
HMDB IDHMDB0035178
Secondary Accession Numbers
  • HMDB35178
Metabolite Identification
Common Name6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone
Description6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone 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 very few articles have been published on 6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone.
Structure
Data?1677000280
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0035178 (6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone)


  Mrv0541 05061308172D          

 12 12  0  0  0  0            999 V2000
   -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
    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
   -0.7145   -0.4125    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    0.0000    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
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  3  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 12  7  2  0  0  0  0
M  END
Download

3D MOL for HMDB0035178 (6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone)

HMDB0035178
     RDKit          3D
6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone
 23 23  0  0  0  0  0  0  0  0999 V2000
    2.9099    0.9949   -0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3659    0.0484    0.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0669   -0.3460    1.5441 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0083   -0.4408    0.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4933   -1.3087    1.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8733   -1.7923    1.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2401   -2.9220    1.6150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8335   -0.8837    0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2087   -0.2935   -0.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9234    0.9944   -1.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7356    1.9634   -0.1377 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1875   -0.0097   -0.6267 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7323    0.6929   -1.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9769    1.2139   -0.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783    1.9793   -0.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0793   -1.6717    2.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1621   -0.0553    1.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7429   -1.4342    0.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3831   -0.9981   -1.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5810    1.3205   -2.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0061    0.7588   -1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1450    1.6318    0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6361    0.5576   -1.3812 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12  4  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  5 16  1  0
  8 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
 10 21  1  0
 11 22  1  0
 12 23  1  0
M  END
Download

3D SDF for HMDB0035178 (6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone)


  Mrv0541 05061308172D          

 12 12  0  0  0  0            999 V2000
   -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
    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
   -0.7145   -0.4125    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    0.0000    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
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  3  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 12  7  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035178

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)C1=CC(=O)CC(CO)N1

> <INCHI_IDENTIFIER>
InChI=1S/C8H11NO3/c1-5(11)8-3-7(12)2-6(4-10)9-8/h3,6,9-10H,2,4H2,1H3

> <INCHI_KEY>
SIWHSHNFBDSUFB-UHFFFAOYSA-N

> <FORMULA>
C8H11NO3

> <MOLECULAR_WEIGHT>
169.1778

> <EXACT_MASS>
169.073893223

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
16.73455858669841

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-acetyl-2-(hydroxymethyl)-1,2,3,4-tetrahydropyridin-4-one

> <ALOGPS_LOGP>
-0.25

> <JCHEM_LOGP>
-0.7969146676666665

> <ALOGPS_LOGS>
-0.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.577136860942446

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.084077278239224

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0351227688905213

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
44.211499999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-acetyl-6-(hydroxymethyl)-5,6-dihydro-1H-pyridin-4-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0035178 (6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone)

HMDB0035178
     RDKit          3D
6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone
 23 23  0  0  0  0  0  0  0  0999 V2000
    2.9099    0.9949   -0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3659    0.0484    0.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0669   -0.3460    1.5441 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0083   -0.4408    0.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4933   -1.3087    1.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8733   -1.7923    1.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2401   -2.9220    1.6150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8335   -0.8837    0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2087   -0.2935   -0.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9234    0.9944   -1.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7356    1.9634   -0.1377 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1875   -0.0097   -0.6267 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7323    0.6929   -1.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9769    1.2139   -0.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783    1.9793   -0.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0793   -1.6717    2.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1621   -0.0553    1.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7429   -1.4342    0.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3831   -0.9981   -1.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5810    1.3205   -2.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0061    0.7588   -1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1450    1.6318    0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6361    0.5576   -1.3812 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12  4  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  5 16  1  0
  8 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
 10 21  1  0
 11 22  1  0
 12 23  1  0
M  END
Download

PDB for HMDB0035178 (6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone)

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      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   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       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   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       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
HETATM   10  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    6    7                                                       
CONECT    3    7    8                                                       
CONECT    4    6   10                                                       
CONECT    5    1    8   11                                                  
CONECT    6    2    4    9                                                  
CONECT    7    2    3   12                                                  
CONECT    8    3    5    9                                                  
CONECT    9    6    8                                                       
CONECT   10    4                                                            
CONECT   11    5                                                            
CONECT   12    7                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0035178 (6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone)

COMPND    HMDB0035178
HETATM    1  C1  UNL     1       2.910   0.995  -0.377  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.366   0.048   0.589  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.067  -0.346   1.544  1.00  0.00           O  
HETATM    4  C3  UNL     1       1.008  -0.441   0.449  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.493  -1.309   1.326  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.873  -1.792   1.173  1.00  0.00           C  
HETATM    7  O2  UNL     1      -1.240  -2.922   1.615  1.00  0.00           O  
HETATM    8  C6  UNL     1      -1.833  -0.884   0.461  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.209  -0.294  -0.756  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.923   0.994  -1.124  1.00  0.00           C  
HETATM   11  O3  UNL     1      -1.736   1.963  -0.138  1.00  0.00           O  
HETATM   12  N1  UNL     1       0.187  -0.010  -0.627  1.00  0.00           N  
HETATM   13  H1  UNL     1       2.732   0.693  -1.433  1.00  0.00           H  
HETATM   14  H2  UNL     1       3.977   1.214  -0.247  1.00  0.00           H  
HETATM   15  H3  UNL     1       2.378   1.979  -0.227  1.00  0.00           H  
HETATM   16  H4  UNL     1       1.079  -1.672   2.169  1.00  0.00           H  
HETATM   17  H5  UNL     1      -2.162  -0.055   1.134  1.00  0.00           H  
HETATM   18  H6  UNL     1      -2.743  -1.434   0.148  1.00  0.00           H  
HETATM   19  H7  UNL     1      -1.383  -0.998  -1.617  1.00  0.00           H  
HETATM   20  H8  UNL     1      -1.581   1.320  -2.101  1.00  0.00           H  
HETATM   21  H9  UNL     1      -3.006   0.759  -1.171  1.00  0.00           H  
HETATM   22  H10 UNL     1      -1.145   1.632   0.592  1.00  0.00           H  
HETATM   23  H11 UNL     1       0.636   0.558  -1.381  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    3    4
CONECT    4    5    5   12
CONECT    5    6   16
CONECT    6    7    7    8
CONECT    8    9   17   18
CONECT    9   10   12   19
CONECT   10   11   20   21
CONECT   11   22
CONECT   12   23
END
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SMILES for HMDB0035178 (6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone)

CC(=O)C1=CC(=O)CC(CO)N1
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INCHI for HMDB0035178 (6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone)

InChI=1S/C8H11NO3/c1-5(11)8-3-7(12)2-6(4-10)9-8/h3,6,9-10H,2,4H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC8H11NO3
Average Molecular Weight169.1778
Monoisotopic Molecular Weight169.073893223
IUPAC Name6-acetyl-2-(hydroxymethyl)-1,2,3,4-tetrahydropyridin-4-one
Traditional Name2-acetyl-6-(hydroxymethyl)-5,6-dihydro-1H-pyridin-4-one
CAS Registry Number214218-63-0
SMILES
CC(=O)C1=CC(=O)CC(CO)N1
InChI Identifier
InChI=1S/C8H11NO3/c1-5(11)8-3-7(12)2-6(4-10)9-8/h3,6,9-10H,2,4H2,1H3
InChI KeySIWHSHNFBDSUFB-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
  • Vinylogous amide
  • 1,2-aminoalcohol
  • Ketone
  • Cyclic ketone
  • Secondary aliphatic amine
  • Enamine
  • Azacycle
  • Secondary amine
  • Organic nitrogen compound
  • Primary alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Carbonyl group
  • Amine
  • Organic oxygen compound
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility1000000 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility24.8 g/LALOGPS
logP-0.25ALOGPS
logP-0.8ChemAxon
logS-0.83ALOGPS
pKa (Strongest Acidic)15.08ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.4 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity44.21 m³·mol⁻¹ChemAxon
Polarizability16.73 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+140.23131661259
DarkChem[M-H]-135.54631661259
DeepCCS[M+H]+143.82530932474
DeepCCS[M-H]-140.73230932474
DeepCCS[M-2H]-177.21230932474
DeepCCS[M+Na]+152.74930932474
AllCCS[M+H]+136.032859911
AllCCS[M+H-H2O]+131.632859911
AllCCS[M+NH4]+140.232859911
AllCCS[M+Na]+141.432859911
AllCCS[M-H]-134.032859911
AllCCS[M+Na-2H]-135.032859911
AllCCS[M+HCOO]-136.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinoneCC(=O)C1=CC(=O)CC(CO)N12874.2Standard polar33892256
6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinoneCC(=O)C1=CC(=O)CC(CO)N11399.2Standard non polar33892256
6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinoneCC(=O)C1=CC(=O)CC(CO)N11707.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone,1TMS,isomer #1CC(=O)C1=CC(=O)CC(CO[Si](C)(C)C)N11784.4Semi standard non polar33892256
6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone,1TMS,isomer #2CC(=O)C1=CC(O[Si](C)(C)C)=CC(CO)N11822.4Semi standard non polar33892256
6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone,1TMS,isomer #3C=C(O[Si](C)(C)C)C1=CC(=O)CC(CO)N11809.4Semi standard non polar33892256
6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone,1TMS,isomer #4CC(=O)C1=CC(=O)CC(CO)N1[Si](C)(C)C1797.1Semi standard non polar33892256
6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone,2TMS,isomer #1CC(=O)C1=CC(O[Si](C)(C)C)=CC(CO[Si](C)(C)C)N11847.4Semi standard non polar33892256
6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone,2TMS,isomer #1CC(=O)C1=CC(O[Si](C)(C)C)=CC(CO[Si](C)(C)C)N11778.2Standard non polar33892256
6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone,2TMS,isomer #2C=C(O[Si](C)(C)C)C1=CC(=O)CC(CO[Si](C)(C)C)N11856.6Semi standard non polar33892256
6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone,2TMS,isomer #2C=C(O[Si](C)(C)C)C1=CC(=O)CC(CO[Si](C)(C)C)N11763.0Standard non polar33892256
6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone,2TMS,isomer #3CC(=O)C1=CC(=O)CC(CO[Si](C)(C)C)N1[Si](C)(C)C1821.3Semi standard non polar33892256
6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone,2TMS,isomer #3CC(=O)C1=CC(=O)CC(CO[Si](C)(C)C)N1[Si](C)(C)C1728.2Standard non polar33892256
6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone,2TMS,isomer #4C=C(O[Si](C)(C)C)C1=CC(O[Si](C)(C)C)=CC(CO)N11867.6Semi standard non polar33892256
6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone,2TMS,isomer #4C=C(O[Si](C)(C)C)C1=CC(O[Si](C)(C)C)=CC(CO)N11794.1Standard non polar33892256
6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone,2TMS,isomer #5CC(=O)C1=CC(O[Si](C)(C)C)=CC(CO)N1[Si](C)(C)C1828.7Semi standard non polar33892256
6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone,2TMS,isomer #5CC(=O)C1=CC(O[Si](C)(C)C)=CC(CO)N1[Si](C)(C)C1723.9Standard non polar33892256
6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone,2TMS,isomer #6C=C(O[Si](C)(C)C)C1=CC(=O)CC(CO)N1[Si](C)(C)C1867.7Semi standard non polar33892256
6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone,2TMS,isomer #6C=C(O[Si](C)(C)C)C1=CC(=O)CC(CO)N1[Si](C)(C)C1751.7Standard non polar33892256
6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone,3TMS,isomer #1C=C(O[Si](C)(C)C)C1=CC(O[Si](C)(C)C)=CC(CO[Si](C)(C)C)N11911.0Semi standard non polar33892256
6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone,3TMS,isomer #1C=C(O[Si](C)(C)C)C1=CC(O[Si](C)(C)C)=CC(CO[Si](C)(C)C)N11875.9Standard non polar33892256
6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone,3TMS,isomer #2CC(=O)C1=CC(O[Si](C)(C)C)=CC(CO[Si](C)(C)C)N1[Si](C)(C)C1878.2Semi standard non polar33892256
6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone,3TMS,isomer #2CC(=O)C1=CC(O[Si](C)(C)C)=CC(CO[Si](C)(C)C)N1[Si](C)(C)C1814.8Standard non polar33892256
6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone,3TMS,isomer #3C=C(O[Si](C)(C)C)C1=CC(=O)CC(CO[Si](C)(C)C)N1[Si](C)(C)C1908.0Semi standard non polar33892256
6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone,3TMS,isomer #3C=C(O[Si](C)(C)C)C1=CC(=O)CC(CO[Si](C)(C)C)N1[Si](C)(C)C1837.5Standard non polar33892256
6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone,3TMS,isomer #4C=C(O[Si](C)(C)C)C1=CC(O[Si](C)(C)C)=CC(CO)N1[Si](C)(C)C1908.6Semi standard non polar33892256
6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone,3TMS,isomer #4C=C(O[Si](C)(C)C)C1=CC(O[Si](C)(C)C)=CC(CO)N1[Si](C)(C)C1855.3Standard non polar33892256
6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone,4TMS,isomer #1C=C(O[Si](C)(C)C)C1=CC(O[Si](C)(C)C)=CC(CO[Si](C)(C)C)N1[Si](C)(C)C1963.7Semi standard non polar33892256
6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone,4TMS,isomer #1C=C(O[Si](C)(C)C)C1=CC(O[Si](C)(C)C)=CC(CO[Si](C)(C)C)N1[Si](C)(C)C1935.7Standard non polar33892256
6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone,1TBDMS,isomer #1CC(=O)C1=CC(=O)CC(CO[Si](C)(C)C(C)(C)C)N12046.0Semi standard non polar33892256
6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone,1TBDMS,isomer #2CC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC(CO)N12071.8Semi standard non polar33892256
6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone,1TBDMS,isomer #3C=C(O[Si](C)(C)C(C)(C)C)C1=CC(=O)CC(CO)N12067.7Semi standard non polar33892256
6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone,1TBDMS,isomer #4CC(=O)C1=CC(=O)CC(CO)N1[Si](C)(C)C(C)(C)C2054.5Semi standard non polar33892256
6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone,2TBDMS,isomer #1CC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC(CO[Si](C)(C)C(C)(C)C)N12335.9Semi standard non polar33892256
6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone,2TBDMS,isomer #1CC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC(CO[Si](C)(C)C(C)(C)C)N12189.1Standard non polar33892256
6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone,2TBDMS,isomer #2C=C(O[Si](C)(C)C(C)(C)C)C1=CC(=O)CC(CO[Si](C)(C)C(C)(C)C)N12341.7Semi standard non polar33892256
6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone,2TBDMS,isomer #2C=C(O[Si](C)(C)C(C)(C)C)C1=CC(=O)CC(CO[Si](C)(C)C(C)(C)C)N12187.3Standard non polar33892256
6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone,2TBDMS,isomer #3CC(=O)C1=CC(=O)CC(CO[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2299.8Semi standard non polar33892256
6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone,2TBDMS,isomer #3CC(=O)C1=CC(=O)CC(CO[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2127.8Standard non polar33892256
6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone,2TBDMS,isomer #4C=C(O[Si](C)(C)C(C)(C)C)C1=CC(O[Si](C)(C)C(C)(C)C)=CC(CO)N12357.2Semi standard non polar33892256
6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone,2TBDMS,isomer #4C=C(O[Si](C)(C)C(C)(C)C)C1=CC(O[Si](C)(C)C(C)(C)C)=CC(CO)N12168.9Standard non polar33892256
6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone,2TBDMS,isomer #5CC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC(CO)N1[Si](C)(C)C(C)(C)C2269.0Semi standard non polar33892256
6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone,2TBDMS,isomer #5CC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC(CO)N1[Si](C)(C)C(C)(C)C2107.7Standard non polar33892256
6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone,2TBDMS,isomer #6C=C(O[Si](C)(C)C(C)(C)C)C1=CC(=O)CC(CO)N1[Si](C)(C)C(C)(C)C2346.4Semi standard non polar33892256
6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone,2TBDMS,isomer #6C=C(O[Si](C)(C)C(C)(C)C)C1=CC(=O)CC(CO)N1[Si](C)(C)C(C)(C)C2133.3Standard non polar33892256
6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone,3TBDMS,isomer #1C=C(O[Si](C)(C)C(C)(C)C)C1=CC(O[Si](C)(C)C(C)(C)C)=CC(CO[Si](C)(C)C(C)(C)C)N12629.6Semi standard non polar33892256
6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone,3TBDMS,isomer #1C=C(O[Si](C)(C)C(C)(C)C)C1=CC(O[Si](C)(C)C(C)(C)C)=CC(CO[Si](C)(C)C(C)(C)C)N12425.8Standard non polar33892256
6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone,3TBDMS,isomer #2CC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC(CO[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2538.7Semi standard non polar33892256
6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone,3TBDMS,isomer #2CC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC(CO[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2347.4Standard non polar33892256
6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone,3TBDMS,isomer #3C=C(O[Si](C)(C)C(C)(C)C)C1=CC(=O)CC(CO[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2638.9Semi standard non polar33892256
6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone,3TBDMS,isomer #3C=C(O[Si](C)(C)C(C)(C)C)C1=CC(=O)CC(CO[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2380.6Standard non polar33892256
6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone,3TBDMS,isomer #4C=C(O[Si](C)(C)C(C)(C)C)C1=CC(O[Si](C)(C)C(C)(C)C)=CC(CO)N1[Si](C)(C)C(C)(C)C2559.5Semi standard non polar33892256
6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone,3TBDMS,isomer #4C=C(O[Si](C)(C)C(C)(C)C)C1=CC(O[Si](C)(C)C(C)(C)C)=CC(CO)N1[Si](C)(C)C(C)(C)C2382.0Standard non polar33892256
6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone,4TBDMS,isomer #1C=C(O[Si](C)(C)C(C)(C)C)C1=CC(O[Si](C)(C)C(C)(C)C)=CC(CO[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2839.5Semi standard non polar33892256
6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone,4TBDMS,isomer #1C=C(O[Si](C)(C)C(C)(C)C)C1=CC(O[Si](C)(C)C(C)(C)C)=CC(CO[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2583.9Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-4900000000-6d550bb15a329c7b81f72017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone GC-MS (1 TMS) - 70eV, Positivesplash10-0002-6910000000-15729b8d8e832113b9122017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone 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 - 6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone 10V, Positive-QTOFsplash10-0uk9-0900000000-53a65898cf0e6b3f06802016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone 20V, Positive-QTOFsplash10-0ue9-1900000000-ce9a68de088ea13a2dcb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone 40V, Positive-QTOFsplash10-0f89-9600000000-68cc2482f5b885c5dd802016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone 10V, Negative-QTOFsplash10-014i-0900000000-7b98b3c1c40e525cc40d2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone 20V, Negative-QTOFsplash10-0gbi-1900000000-39ed06869f39f497f6d32016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone 40V, Negative-QTOFsplash10-05mp-9100000000-7f35fe0df919269bf12a2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone 10V, Negative-QTOFsplash10-014i-0900000000-9ced9c0fa07c538cd7e62021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone 20V, Negative-QTOFsplash10-1029-1900000000-16c5caa7abe930d4cef82021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone 40V, Negative-QTOFsplash10-006x-9400000000-5e6e2918782719b8cff82021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone 10V, Positive-QTOFsplash10-00di-2900000000-b7448018d3face10c0c02021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone 20V, Positive-QTOFsplash10-0006-8900000000-455886cf905d716444712021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone 40V, Positive-QTOFsplash10-0006-9300000000-12539850927a821571922021-09-25Wishart 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+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 IDFDB013818
KNApSAcK IDNot Available
Chemspider ID24193984
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15847402
PDB IDNot Available
ChEBI ID173464
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1848181
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.. .