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Showing metabocard for 2',4'-Dihydroxyacetophenone (HMDB0029659)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:31:52 UTC
Update Date2023-02-21 17:18:58 UTC
HMDB IDHMDB0029659
Secondary Accession Numbers
  • HMDB29659
Metabolite Identification
Common Name2',4'-Dihydroxyacetophenone
Description2',4'-Dihydroxyacetophenone, also known as resacetophenone or 4-acetylresorcinol, 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',4'-Dihydroxyacetophenone is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on 2',4'-Dihydroxyacetophenone.
Structure
Data?1676999938
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029659 (2',4'-Dihydroxyacetophenone)


  Mrv0541 02241219172D          

 11 11  0  0  0  0            999 V2000
    0.3708   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708   -1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0309   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7734   -1.2371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0309   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708    1.2371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7734   -0.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133    1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0029659 (2',4'-Dihydroxyacetophenone)

HMDB0029659
     RDKit          3D
2',4'-Dihydroxyacetophenone
 19 19  0  0  0  0  0  0  0  0999 V2000
   -2.7734   -0.8377    0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9130    0.4042    0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5253    1.4877    0.1699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4871    0.2188   -0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0616   -1.0709   -0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4180   -1.2621   -0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2935   -0.2004   -0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6828   -0.4201   -0.2623 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7673    1.0553   -0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3741    1.2790    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0430    2.5816    0.1034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4591   -1.4020   -0.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8195   -0.5554    0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4666   -1.4553    0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6309   -1.9142   -0.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8407   -2.2548   -0.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1739   -0.5431    0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4265    1.9226   -0.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9207    2.9669    0.1710 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
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10  4  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  5 15  1  0
  6 16  1  0
  8 17  1  0
  9 18  1  0
 11 19  1  0
M  END
Download

3D SDF for HMDB0029659 (2',4'-Dihydroxyacetophenone)


  Mrv0541 02241219172D          

 11 11  0  0  0  0            999 V2000
    0.3708   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708   -1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0309   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7734   -1.2371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0309   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708    1.2371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7734   -0.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133    1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029659

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3

> <INCHI_KEY>
SULYEHHGGXARJS-UHFFFAOYSA-N

> <FORMULA>
C8H8O3

> <MOLECULAR_WEIGHT>
152.1473

> <EXACT_MASS>
152.047344122

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
14.886555432258586

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2,4-dihydroxyphenyl)ethan-1-one

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
1.5737626913333331

> <ALOGPS_LOGS>
-1.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.830310895555142

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.900117669532257

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9066726420599727

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
40.422599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.82e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2',4'-dihydroxyacetophenone

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0029659 (2',4'-Dihydroxyacetophenone)

HMDB0029659
     RDKit          3D
2',4'-Dihydroxyacetophenone
 19 19  0  0  0  0  0  0  0  0999 V2000
   -2.7734   -0.8377    0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9130    0.4042    0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5253    1.4877    0.1699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4871    0.2188   -0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0616   -1.0709   -0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4180   -1.2621   -0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2935   -0.2004   -0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6828   -0.4201   -0.2623 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7673    1.0553   -0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3741    1.2790    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0430    2.5816    0.1034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4591   -1.4020   -0.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8195   -0.5554    0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4666   -1.4553    0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6309   -1.9142   -0.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8407   -2.2548   -0.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1739   -0.5431    0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4265    1.9226   -0.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9207    2.9669    0.1710 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
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10  4  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  5 15  1  0
  6 16  1  0
  8 17  1  0
  9 18  1  0
 11 19  1  0
M  END
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PDB for HMDB0029659 (2',4'-Dihydroxyacetophenone)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       0.692  -0.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.692  -1.539   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.692  -2.309   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.924  -1.539   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.310  -2.309   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.924  -0.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.692   0.769   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.692   2.309   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       3.310  -0.001   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.078   0.769   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.078   2.309   0.000  0.00  0.00           C+0
CONECT    1    2    7   10                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    1    6    8                                                  
CONECT    8    7                                                            
CONECT    9   10                                                            
CONECT   10    1    9   11                                                  
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0029659 (2',4'-Dihydroxyacetophenone)

COMPND    HMDB0029659
HETATM    1  C1  UNL     1      -2.773  -0.838   0.048  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.913   0.404   0.075  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.525   1.488   0.170  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.487   0.219  -0.010  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.062  -1.071  -0.112  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.418  -1.262  -0.194  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.294  -0.200  -0.178  1.00  0.00           C  
HETATM    8  O2  UNL     1       3.683  -0.420  -0.262  1.00  0.00           O  
HETATM    9  C7  UNL     1       1.767   1.055  -0.078  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.374   1.279   0.007  1.00  0.00           C  
HETATM   11  O3  UNL     1      -0.043   2.582   0.103  1.00  0.00           O  
HETATM   12  H1  UNL     1      -2.459  -1.402  -0.864  1.00  0.00           H  
HETATM   13  H2  UNL     1      -3.819  -0.555   0.034  1.00  0.00           H  
HETATM   14  H3  UNL     1      -2.467  -1.455   0.920  1.00  0.00           H  
HETATM   15  H4  UNL     1      -0.631  -1.914  -0.125  1.00  0.00           H  
HETATM   16  H5  UNL     1       1.841  -2.255  -0.273  1.00  0.00           H  
HETATM   17  H6  UNL     1       4.174  -0.543   0.629  1.00  0.00           H  
HETATM   18  H7  UNL     1       2.427   1.923  -0.062  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.921   2.967   0.171  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    3    4
CONECT    4    5    5   10
CONECT    5    6   15
CONECT    6    7    7   16
CONECT    7    8    9
CONECT    8   17
CONECT    9   10   10   18
CONECT   10   11
CONECT   11   19
END
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SMILES for HMDB0029659 (2',4'-Dihydroxyacetophenone)

CC(=O)C1=C(O)C=C(O)C=C1
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INCHI for HMDB0029659 (2',4'-Dihydroxyacetophenone)

InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2,4-DihydroxyacetophenoneChEBI
4-AcetylresorcinolChEBI
ResacetophenoneChEBI
1-(2,4-Dihydroxyphenyl)-ethanoneHMDB
1-(2,4-Dihydroxyphenyl)ethanone, 9ciHMDB
2',4'-Dihydroxy-acetophenoneHMDB
4-Acetyl-1,3-benzenediolHMDB
4-Acetyl-resorcinolHMDB
ResoacetophenoneHMDB
Chemical FormulaC8H8O3
Average Molecular Weight152.1473
Monoisotopic Molecular Weight152.047344122
IUPAC Name1-(2,4-dihydroxyphenyl)ethan-1-one
Traditional Name2',4'-dihydroxyacetophenone
CAS Registry Number89-84-9
SMILES
CC(=O)C1=C(O)C=C(O)C=C1
InChI Identifier
InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3
InChI KeySULYEHHGGXARJS-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
  • Acetophenone
  • Aryl alkyl ketone
  • Resorcinol
  • Benzoyl
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Vinylogous acid
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point147 °CNot Available
Boiling Point319.27 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility15070 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.480 (est)The Good Scents Company Information System
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M-H]-Not Available127.0http://allccs.zhulab.cn/database/detail?ID=AllCCS00002106
[M+H]+Not Available127.6http://allccs.zhulab.cn/database/detail?ID=AllCCS00002106
Predicted Molecular Properties
PropertyValueSource
Water Solubility7.82 g/LALOGPS
logP1.21ALOGPS
logP1.57ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)7.9ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity40.42 m³·mol⁻¹ChemAxon
Polarizability14.89 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]+133.58631661259
DarkChem[M-H]-129.40831661259
DeepCCS[M+H]+133.45730932474
DeepCCS[M-H]-130.37230932474
DeepCCS[M-2H]-167.32930932474
DeepCCS[M+Na]+142.84530932474
AllCCS[M+H]+131.732859911
AllCCS[M+H-H2O]+127.132859911
AllCCS[M+NH4]+135.932859911
AllCCS[M+Na]+137.232859911
AllCCS[M-H]-129.132859911
AllCCS[M+Na-2H]-130.432859911
AllCCS[M+HCOO]-131.932859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. 3.59 minutes32390414
Predicted by Siyang on May 30, 202210.711 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.16 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1454.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid334.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid102.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid205.1 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid154.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid383.0 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 Acid401.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)117.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid776.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid320.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1077.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid297.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid319.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate545.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA281.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water200.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2',4'-DihydroxyacetophenoneCC(=O)C1=C(O)C=C(O)C=C12168.2Standard polar33892256
2',4'-DihydroxyacetophenoneCC(=O)C1=C(O)C=C(O)C=C11427.8Standard non polar33892256
2',4'-DihydroxyacetophenoneCC(=O)C1=C(O)C=C(O)C=C11603.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2',4'-Dihydroxyacetophenone,1TMS,isomer #1CC(=O)C1=CC=C(O)C=C1O[Si](C)(C)C1620.1Semi standard non polar33892256
2',4'-Dihydroxyacetophenone,1TMS,isomer #2CC(=O)C1=CC=C(O[Si](C)(C)C)C=C1O1609.4Semi standard non polar33892256
2',4'-Dihydroxyacetophenone,2TMS,isomer #1CC(=O)C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C1680.1Semi standard non polar33892256
2',4'-Dihydroxyacetophenone,1TBDMS,isomer #1CC(=O)C1=CC=C(O)C=C1O[Si](C)(C)C(C)(C)C1883.7Semi standard non polar33892256
2',4'-Dihydroxyacetophenone,1TBDMS,isomer #2CC(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O1859.7Semi standard non polar33892256
2',4'-Dihydroxyacetophenone,2TBDMS,isomer #1CC(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C2151.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2',4'-Dihydroxyacetophenone EI-B (Non-derivatized)splash10-0f79-2900000000-eb08d342b85b33b724f72017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2',4'-Dihydroxyacetophenone EI-B (Non-derivatized)splash10-000i-3900000000-2c2de3cf148f6a68d1822017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2',4'-Dihydroxyacetophenone EI-B (Non-derivatized)splash10-0f79-0900000000-13c30ac7365b0868e35e2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2',4'-Dihydroxyacetophenone EI-B (Non-derivatized)splash10-0f79-2900000000-647d0e62b5caf8adccc92017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2',4'-Dihydroxyacetophenone EI-B (Non-derivatized)splash10-0f79-2900000000-eb08d342b85b33b724f72018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2',4'-Dihydroxyacetophenone EI-B (Non-derivatized)splash10-000i-3900000000-2c2de3cf148f6a68d1822018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2',4'-Dihydroxyacetophenone EI-B (Non-derivatized)splash10-0f79-0900000000-13c30ac7365b0868e35e2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2',4'-Dihydroxyacetophenone EI-B (Non-derivatized)splash10-0f79-2900000000-647d0e62b5caf8adccc92018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2',4'-Dihydroxyacetophenone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f79-3900000000-af75ab719e134e1e17c32017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2',4'-Dihydroxyacetophenone GC-MS (2 TMS) - 70eV, Positivesplash10-00e9-5490000000-ae7155fd9dd68c56f89e2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2',4'-Dihydroxyacetophenone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 2',4'-Dihydroxyacetophenone ESI-TOF , Negative-QTOFsplash10-000i-0091300000-17f56b4a47fb7d35624e2017-08-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2',4'-Dihydroxyacetophenone ESI-TOF 10V, Negative-QTOFsplash10-000i-0091300000-17f56b4a47fb7d35624e2017-08-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2',4'-Dihydroxyacetophenone ESI-TOF 20V, Negative-QTOFsplash10-0a4i-0900000000-637e6febb080916d63862017-08-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2',4'-Dihydroxyacetophenone ESI-TOF , Negative-QTOFsplash10-0udi-0900000000-60efa271dda3d29e827b2017-09-12HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2',4'-Dihydroxyacetophenone ESI-TOF 10V, Negative-QTOFsplash10-0udi-0900000000-4bd37b3dfc68805fa01f2017-09-12HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2',4'-Dihydroxyacetophenone ESI-TOF 20V, Negative-QTOFsplash10-0a4i-0900000000-637e6febb080916d63862017-09-12HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2',4'-Dihydroxyacetophenone , negative-QTOFsplash10-0udi-0900000000-dadfd2be7812ccb127e52017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2',4'-Dihydroxyacetophenone LC-ESI-TOF , negative-QTOFsplash10-0udi-0900000000-4bd37b3dfc68805fa01f2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2',4'-Dihydroxyacetophenone LC-ESI-TOF , negative-QTOFsplash10-0a4i-0900000000-637e6febb080916d63862017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2',4'-Dihydroxyacetophenone 10V, Negative-QTOFsplash10-0udi-0900000000-3377fa4d61778c5541802021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2',4'-Dihydroxyacetophenone 20V, Negative-QTOFsplash10-05mo-9500000000-a489329b08b05f4cfb902021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2',4'-Dihydroxyacetophenone 20V, Positive-QTOFsplash10-0a4i-0900000000-637e6febb080916d63862021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2',4'-Dihydroxyacetophenone 40V, Negative-QTOFsplash10-00kf-9000000000-1647bfc4d6110b519c2e2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2',4'-Dihydroxyacetophenone 10V, Positive-QTOFsplash10-0udi-0900000000-4bd37b3dfc68805fa01f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2',4'-Dihydroxyacetophenone 20V, Positive-QTOFsplash10-004r-9700000000-4e764a64679ce0ac78332021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2',4'-Dihydroxyacetophenone 40V, Positive-QTOFsplash10-004l-9000000000-8240da17b0e59774a5ef2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2',4'-Dihydroxyacetophenone 10V, Positive-QTOFsplash10-0udi-1900000000-1084b7bfa0b1d95023fb2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2',4'-Dihydroxyacetophenone 20V, Positive-QTOFsplash10-052f-9800000000-305be6af97d4ae1ae2032021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2',4'-Dihydroxyacetophenone 40V, Positive-QTOFsplash10-004i-9000000000-b376db5f4d842ff7a72a2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2',4'-Dihydroxyacetophenone 10V, Positive-QTOFsplash10-0udi-0900000000-9e7fecd78677e7e31e362016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2',4'-Dihydroxyacetophenone 20V, Positive-QTOFsplash10-0udi-0900000000-d4103fb4f851e96dd6652016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2',4'-Dihydroxyacetophenone 40V, Positive-QTOFsplash10-000l-9800000000-12112c36505ef861e8cc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2',4'-Dihydroxyacetophenone 10V, Negative-QTOFsplash10-0udi-0900000000-13b2b28a4ce8d4794ac02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2',4'-Dihydroxyacetophenone 20V, Negative-QTOFsplash10-0udi-0900000000-a850dd43572d425044092016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2',4'-Dihydroxyacetophenone 40V, Negative-QTOFsplash10-0aou-9700000000-e988bf4ad2a5b11b6a102016-08-03Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound ID1059
FooDB IDFDB000833
KNApSAcK IDC00033340
Chemspider ID6724
KEGG Compound IDC03663
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6990
PDB IDNot Available
ChEBI ID18414
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1157701
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.. .