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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-12 03:33:55 UTC

Update Date

2022-09-22 18:35:11 UTC

HMDB ID

HMDB0041646

Secondary Accession Numbers

HMDB41646

Metabolite Identification

Common Name

2,4-Dihydroxyacetophenone 5-sulfate

Description

2,4-Dihydroxyacetophenone 5-sulfate 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 5-sulfate 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 very few articles have been published on 2,4-Dihydroxyacetophenone 5-sulfate.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02271201272D          

 15 15  0  0  0  0            999 V2000
    0.5694    1.5644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    0.7394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2839    0.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2839   -0.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694   -0.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1451   -0.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1451    0.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5740    0.3269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8595    0.7394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8595    1.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9984   -0.9106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2839    1.9769    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6964    1.2624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8714    2.6914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9984    2.3894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  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
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041646

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O6S/c1-5(9)7-3-2-6(10)4-8(7)14-15(11,12)13/h2-4,10H,1H3,(H,11,12,13)

> <INCHI_KEY>
COXWPCPYWFBNJH-UHFFFAOYSA-N

> <FORMULA>
C8H8O6S

> <MOLECULAR_WEIGHT>
232.211

> <EXACT_MASS>
232.004158678

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
20.084483000929698

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2-acetyl-5-hydroxyphenyl)oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.56

> <JCHEM_LOGP>
0.44844934500000005

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.382929149850049

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.4681071689471397

> <JCHEM_PKA_STRONGEST_BASIC>
-6.987767922543186

> <JCHEM_POLAR_SURFACE_AREA>
100.9

> <JCHEM_REFRACTIVITY>
50.41440000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-acetyl-5-hydroxyphenyl)oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-FEB-12         0                                  
HETATM    1  O   UNK     0       1.063   2.920   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.063   1.380   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.397   0.610   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.397  -0.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.063  -1.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.271  -0.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.271   0.610   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.938   0.610   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.604   1.380   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.604   2.920   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.730  -1.700   0.000  0.00  0.00           O+0
HETATM   12  S   UNK     0       2.397   3.690   0.000  0.00  0.00           S+0
HETATM   13  O   UNK     0       3.167   2.356   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.627   5.024   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       3.730   4.460   0.000  0.00  0.00           O+0
CONECT    1    2   12                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    2    6    9                                                  
CONECT    8    9                                                            
CONECT    9    7    8   10                                                  
CONECT   10    9                                                            
CONECT   11    4                                                            
CONECT   12    1   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2,4-Dihydroxyacetophenone 5-sulfuric acid	Generator
2,4-Dihydroxyacetophenone 5-sulphate	Generator
2,4-Dihydroxyacetophenone 5-sulphuric acid	Generator
(2-Acetyl-5-hydroxyphenyl)oxidanesulfonate	HMDB
(2-Acetyl-5-hydroxyphenyl)oxidanesulphonate	HMDB
(2-Acetyl-5-hydroxyphenyl)oxidanesulphonic acid	HMDB

Chemical Formula

C₈H₈O₆S

Average Molecular Weight

232.211

Monoisotopic Molecular Weight

232.004158678

IUPAC Name

(2-acetyl-5-hydroxyphenyl)oxidanesulfonic acid

Traditional Name

(2-acetyl-5-hydroxyphenyl)oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

CC(=O)C1=C(OS(O)(=O)=O)C=C(O)C=C1

InChI Identifier

InChI=1S/C8H8O6S/c1-5(9)7-3-2-6(10)4-8(7)14-15(11,12)13/h2-4,10H,1H3,(H,11,12,13)

InChI Key

COXWPCPYWFBNJH-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.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Phenylsulfate
Arylsulfate
Acetophenone
Phenoxy compound
Benzoyl
Aryl alkyl ketone
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Sulfuric acid ester
Sulfuric acid monoester
Sulfate-ester
Organic sulfuric acid or derivatives
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0041646)
Cytoplasm (HMDB: HMDB0041646)

Source

Endogenous

Endogenous (HMDB: HMDB0041646)

Exogenous

Food

Food (HMDB: HMDB0041646)

Exogenous (HMDB: HMDB0041646)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041646)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.86 g/L	ALOGPS
logP	-0.56	ALOGPS
logP	0.45	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	-2.5	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.9 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	50.41 m³·mol⁻¹	ChemAxon
Polarizability	20.08 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	151.012	31661259
DarkChem	[M-H]-	146.673	31661259
DeepCCS	[M+H]+	152.702	30932474
DeepCCS	[M-H]-	150.307	30932474
DeepCCS	[M-2H]-	183.572	30932474
DeepCCS	[M+Na]+	158.641	30932474
AllCCS	[M+H]+	149.0	32859911
AllCCS	[M+H-H2O]+	145.1	32859911
AllCCS	[M+NH4]+	152.7	32859911
AllCCS	[M+Na]+	153.8	32859911
AllCCS	[M-H]-	141.2	32859911
AllCCS	[M+Na-2H]-	141.7	32859911
AllCCS	[M+HCOO]-	142.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
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.	4.91 minutes	32390414
Predicted by Siyang on May 30, 2022	10.6893 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.32 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1313.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	311.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	95.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	179.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	72.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	322.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	395.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	127.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	742.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	297.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1148.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	231.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	254.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	546.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	240.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	228.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,4-Dihydroxyacetophenone 5-sulfate	CC(=O)C1=C(OS(O)(=O)=O)C=C(O)C=C1	3596.0	Standard polar	33892256
2,4-Dihydroxyacetophenone 5-sulfate	CC(=O)C1=C(OS(O)(=O)=O)C=C(O)C=C1	1785.9	Standard non polar	33892256
2,4-Dihydroxyacetophenone 5-sulfate	CC(=O)C1=C(OS(O)(=O)=O)C=C(O)C=C1	2138.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2,4-Dihydroxyacetophenone 5-sulfate,1TMS,isomer #1	CC(=O)C1=CC=C(O[Si](C)(C)C)C=C1OS(=O)(=O)O	2058.2	Semi standard non polar	33892256
2,4-Dihydroxyacetophenone 5-sulfate,1TMS,isomer #2	CC(=O)C1=CC=C(O)C=C1OS(=O)(=O)O[Si](C)(C)C	2049.4	Semi standard non polar	33892256
2,4-Dihydroxyacetophenone 5-sulfate,2TMS,isomer #1	CC(=O)C1=CC=C(O[Si](C)(C)C)C=C1OS(=O)(=O)O[Si](C)(C)C	2029.1	Semi standard non polar	33892256
2,4-Dihydroxyacetophenone 5-sulfate,2TMS,isomer #1	CC(=O)C1=CC=C(O[Si](C)(C)C)C=C1OS(=O)(=O)O[Si](C)(C)C	2165.3	Standard non polar	33892256
2,4-Dihydroxyacetophenone 5-sulfate,1TBDMS,isomer #1	CC(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1OS(=O)(=O)O	2317.3	Semi standard non polar	33892256
2,4-Dihydroxyacetophenone 5-sulfate,1TBDMS,isomer #2	CC(=O)C1=CC=C(O)C=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	2302.1	Semi standard non polar	33892256
2,4-Dihydroxyacetophenone 5-sulfate,2TBDMS,isomer #1	CC(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	2522.4	Semi standard non polar	33892256
2,4-Dihydroxyacetophenone 5-sulfate,2TBDMS,isomer #1	CC(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	2691.5	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4-Dihydroxyacetophenone 5-sulfate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fri-1940000000-f982be53a1c8cebb4bc8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4-Dihydroxyacetophenone 5-sulfate GC-MS (1 TMS) - 70eV, Positive	splash10-00di-4390000000-3418ee8bbb3277fdee2c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4-Dihydroxyacetophenone 5-sulfate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4-Dihydroxyacetophenone 5-sulfate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dihydroxyacetophenone 5-sulfate 10V, Positive-QTOF	splash10-001i-0190000000-ef66a8c33d040c510b34	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dihydroxyacetophenone 5-sulfate 20V, Positive-QTOF	splash10-0gc9-0950000000-f858c94ef8320d4f6444	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dihydroxyacetophenone 5-sulfate 40V, Positive-QTOF	splash10-066r-6910000000-371194abdc241f7751cd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dihydroxyacetophenone 5-sulfate 10V, Negative-QTOF	splash10-001i-0190000000-7b0d6a745034e621d5df	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dihydroxyacetophenone 5-sulfate 20V, Negative-QTOF	splash10-0udi-0930000000-5078ba52ebd8cafbfa07	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dihydroxyacetophenone 5-sulfate 40V, Negative-QTOF	splash10-0pb9-1900000000-0ed05c2ebe14c6c27af8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dihydroxyacetophenone 5-sulfate 10V, Negative-QTOF	splash10-001i-0090000000-8d0ba5b0a2cef835e98b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dihydroxyacetophenone 5-sulfate 20V, Negative-QTOF	splash10-001i-0390000000-a7888761dc836d3522dd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dihydroxyacetophenone 5-sulfate 40V, Negative-QTOF	splash10-0l0l-7900000000-d20ddb35867c1a067ced	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dihydroxyacetophenone 5-sulfate 10V, Positive-QTOF	splash10-0ue9-0960000000-aa0101e600707841c1eb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dihydroxyacetophenone 5-sulfate 20V, Positive-QTOF	splash10-0udr-1900000000-908dc4f06e8121866a40	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dihydroxyacetophenone 5-sulfate 40V, Positive-QTOF	splash10-000l-9600000000-2ad5e8edaec69e41b9c2	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Asthma	33739820	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Asthma	33739820	details

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB029801

KNApSAcK ID

Not Available

Chemspider ID

8832538

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10657183

PDB ID

Not Available

ChEBI ID

143237

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. [PubMed:20428313 ]

Showing metabocard for 2,4-Dihydroxyacetophenone 5-sulfate (HMDB0041646)

MOL for HMDB0041646 (2,4-Dihydroxyacetophenone 5-sulfate)

3D MOL for HMDB0041646 (2,4-Dihydroxyacetophenone 5-sulfate)

3D SDF for HMDB0041646 (2,4-Dihydroxyacetophenone 5-sulfate)

3D-SDF for HMDB0041646 (2,4-Dihydroxyacetophenone 5-sulfate)

PDB for HMDB0041646 (2,4-Dihydroxyacetophenone 5-sulfate)

3D PDB for HMDB0041646 (2,4-Dihydroxyacetophenone 5-sulfate)

SMILES for HMDB0041646 (2,4-Dihydroxyacetophenone 5-sulfate)

INCHI for HMDB0041646 (2,4-Dihydroxyacetophenone 5-sulfate)

Structure for HMDB0041646 (2,4-Dihydroxyacetophenone 5-sulfate)

3D Structure for HMDB0041646 (2,4-Dihydroxyacetophenone 5-sulfate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra