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Showing metabocard for 2-Hydroxyacetophenone (HMDB0245150)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:15:00 UTC
Update Date2021-09-26 22:53:27 UTC
HMDB IDHMDB0245150
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Hydroxyacetophenone
Description2-hydroxyacetophenone, also known as benzoylcarbinol or glycolophenone, belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. 2-hydroxyacetophenone exists in all living organisms, ranging from bacteria to humans. 2-hydroxyacetophenone is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on 2-hydroxyacetophenone. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-hydroxyacetophenone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Hydroxyacetophenone 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 HMDB0245150 (2-Hydroxyacetophenone)

 
  Mrv1652303202019022D          
 
 10 10  0  0  0  0            999 V2000
    6.7650  -11.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7650  -12.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4795  -12.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1940  -12.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1940  -11.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4795  -10.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9232  -10.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6377  -11.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3522  -10.9313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9269  -10.1064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
M  END
Download

3D MOL for HMDB0245150 (2-Hydroxyacetophenone)

HMDB0245150
     RDKit          3D
2-Hydroxyacetophenone
 18 18  0  0  0  0  0  0  0  0999 V2000
    1.8504    1.5690   -1.0282 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3997    0.4827   -0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4007   -0.5821   -0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6939   -0.1633   -0.5373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0143    0.3211   -0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5267   -0.8505    0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8775   -1.0452    0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7503   -0.0207    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2450    1.1575   -0.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8854    1.3392   -0.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2925   -0.9342    0.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2109   -1.4890   -0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9373   -0.2926   -1.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1198   -1.6805    0.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2995   -1.9532    0.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8206   -0.1050    0.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9506    1.9505   -0.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5355    2.2964   -1.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  3 11  1  0
  3 12  1  0
  4 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
  9 17  1  0
 10 18  1  0
M  END
Download

3D SDF for HMDB0245150 (2-Hydroxyacetophenone)

 
  Mrv1652303202019022D          
 
 10 10  0  0  0  0            999 V2000
    6.7650  -11.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7650  -12.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4795  -12.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1940  -12.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1940  -11.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4795  -10.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9232  -10.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6377  -11.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3522  -10.9313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9269  -10.1064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245150

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,9H,6H2

> <INCHI_KEY>
ZWVHTXAYIKBMEE-UHFFFAOYSA-N

> <FORMULA>
C8H8O2

> <MOLECULAR_WEIGHT>
136.15

> <EXACT_MASS>
136.052429498

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
14.050796095825348

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-1-phenylethan-1-one

> <ALOGPS_LOGP>
0.74

> <JCHEM_LOGP>
0.7136452886666667

> <ALOGPS_LOGS>
-1.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.791086443238292

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3274615615990735

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
38.163000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydroxyacetophenone

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0245150 (2-Hydroxyacetophenone)

HMDB0245150
     RDKit          3D
2-Hydroxyacetophenone
 18 18  0  0  0  0  0  0  0  0999 V2000
    1.8504    1.5690   -1.0282 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3997    0.4827   -0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4007   -0.5821   -0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6939   -0.1633   -0.5373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0143    0.3211   -0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5267   -0.8505    0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8775   -1.0452    0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7503   -0.0207    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2450    1.1575   -0.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8854    1.3392   -0.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2925   -0.9342    0.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2109   -1.4890   -0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9373   -0.2926   -1.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1198   -1.6805    0.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2995   -1.9532    0.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8206   -0.1050    0.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9506    1.9505   -0.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5355    2.2964   -1.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  3 11  1  0
  3 12  1  0
  4 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
  9 17  1  0
 10 18  1  0
M  END
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PDB for HMDB0245150 (2-Hydroxyacetophenone)

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0      12.628 -21.175   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.628 -22.715   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.962 -23.485   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.295 -22.715   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.295 -21.175   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.962 -20.405   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.657 -20.405   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.990 -21.175   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      19.324 -20.405   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      16.663 -18.865   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0245150 (2-Hydroxyacetophenone)

COMPND    HMDB0245150
HETATM    1  O1  UNL     1       1.850   1.569  -1.028  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.400   0.483  -0.561  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.401  -0.582  -0.247  1.00  0.00           C  
HETATM    4  O2  UNL     1       3.694  -0.163  -0.537  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.014   0.321  -0.358  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.527  -0.850   0.148  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.877  -1.045   0.357  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.750  -0.021   0.045  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.245   1.157  -0.463  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.885   1.339  -0.668  1.00  0.00           C  
HETATM   11  H1  UNL     1       2.293  -0.934   0.795  1.00  0.00           H  
HETATM   12  H2  UNL     1       2.211  -1.489  -0.891  1.00  0.00           H  
HETATM   13  H3  UNL     1       3.937  -0.293  -1.481  1.00  0.00           H  
HETATM   14  H4  UNL     1       0.120  -1.681   0.406  1.00  0.00           H  
HETATM   15  H5  UNL     1      -2.299  -1.953   0.752  1.00  0.00           H  
HETATM   16  H6  UNL     1      -3.821  -0.105   0.184  1.00  0.00           H  
HETATM   17  H7  UNL     1      -2.951   1.951  -0.701  1.00  0.00           H  
HETATM   18  H8  UNL     1      -0.535   2.296  -1.075  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    5
CONECT    3    4   11   12
CONECT    4   13
CONECT    5    6    6   10
CONECT    6    7   14
CONECT    7    8    8   15
CONECT    8    9   16
CONECT    9   10   10   17
CONECT   10   18
END
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SMILES for HMDB0245150 (2-Hydroxyacetophenone)

OCC(=O)C1=CC=CC=C1
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INCHI for HMDB0245150 (2-Hydroxyacetophenone)

InChI=1S/C8H8O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,9H,6H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
alpha-HydroxyacetophenoneChEBI
BenzoylcarbinolChEBI
GlycolophenoneChEBI
Hydroxymethyl phenyl ketoneChEBI
Omega-hydroxyacetophenoneChEBI
Phenacyl alcoholChEBI
a-HydroxyacetophenoneGenerator
Α-hydroxyacetophenoneGenerator
1-Phenyl-2-hydroxyethanoneMeSH
Chemical FormulaC8H8O2
Average Molecular Weight136.15
Monoisotopic Molecular Weight136.052429498
IUPAC Name2-hydroxy-1-phenylethan-1-one
Traditional Namehydroxyacetophenone
CAS Registry NumberNot Available
SMILES
OCC(=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C8H8O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,9H,6H2
InChI KeyZWVHTXAYIKBMEE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlkyl-phenylketones
Alternative Parents
Substituents
  • Alkyl-phenylketone
  • Aryl alkyl ketone
  • Benzoyl
  • Benzenoid
  • Monocyclic benzene moiety
  • Alpha-hydroxy ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
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
logP0.74ALOGPS
logP0.71ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)13.79ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity38.16 m³·mol⁻¹ChemAxon
Polarizability14.05 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]+126.47230932474
DeepCCS[M-H]-122.89130932474
DeepCCS[M-2H]-160.20130932474
DeepCCS[M+Na]+135.54930932474
AllCCS[M+H]+128.332859911
AllCCS[M+H-H2O]+123.632859911
AllCCS[M+NH4]+132.732859911
AllCCS[M+Na]+134.032859911
AllCCS[M-H]-126.632859911
AllCCS[M+Na-2H]-128.332859911
AllCCS[M+HCOO]-130.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-HydroxyacetophenoneOCC(=O)C1=CC=CC=C11722.7Standard polar33892256
2-HydroxyacetophenoneOCC(=O)C1=CC=CC=C11189.4Standard non polar33892256
2-HydroxyacetophenoneOCC(=O)C1=CC=CC=C11262.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxyacetophenone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2020-06-30Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxyacetophenone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxyacetophenone GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxyacetophenone GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Hydroxyacetophenone LC-ESI-QFT , positive-QTOFsplash10-000i-2900000000-60bcee901b07601d67a22020-07-21HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Hydroxyacetophenone LC-ESI-QTOF 35V, positive-QTOFsplash10-00di-2900000000-96e8da4e6b6475313e9f2020-07-21HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Hydroxyacetophenone n/a 9V, positive-QTOFsplash10-014i-0900000000-ce4486dc6a681e0ac4fd2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Hydroxyacetophenone 35V, Positive-QTOFsplash10-00di-2900000000-7187c0bc010adbe32f8c2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyacetophenone 10V, Positive-QTOFsplash10-000i-0900000000-8c990636d1cc216496442019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyacetophenone 20V, Positive-QTOFsplash10-00kr-1900000000-3b00133362e3d5def7f12019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyacetophenone 40V, Positive-QTOFsplash10-0kdj-9400000000-403673898c31e86ad1c72019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyacetophenone 10V, Negative-QTOFsplash10-000i-0900000000-93880b12f41b109543df2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyacetophenone 20V, Negative-QTOFsplash10-0550-4900000000-bd9324de0ada6091ef742019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyacetophenone 40V, Negative-QTOFsplash10-004i-9000000000-3759365e51eaca7c97262019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyacetophenone 10V, Positive-QTOFsplash10-066r-1900000000-34822d496c43ef3dc0d72021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyacetophenone 20V, Positive-QTOFsplash10-00kf-7900000000-c37439bf6f96ad724dbb2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyacetophenone 40V, Positive-QTOFsplash10-0fbc-9000000000-6f418f58c2faf645c8782021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyacetophenone 10V, Negative-QTOFsplash10-000i-0900000000-6569497ba1e79dbeb1b22021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyacetophenone 20V, Negative-QTOFsplash10-0a6r-5900000000-915c0c810fb84e9bae392021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyacetophenone 40V, Negative-QTOFsplash10-004i-9100000000-effd11e920260e48536d2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart 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 ID61765
KEGG Compound IDC07189
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkHydroxyacetophenone
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID28341
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1469331
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 ]