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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:57:25 UTC

Update Date

2022-03-07 02:56:57 UTC

HMDB ID

HMDB0041286

Secondary Accession Numbers

HMDB41286

Metabolite Identification

Common Name

2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone

Description

2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone 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. 2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone has been detected, but not quantified in, alcoholic beverages. This could make 2,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone.

Structure

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

  Mrv0541 05061312322D          

 15 15  0  0  0  0            999 V2000
   -0.7145    2.0625    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
    1.4289    0.8250    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
    1.4289   -2.4750    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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  4  1  0  0  0  0
  9  7  2  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  5  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14 10  2  0  0  0  0
 15  1  1  0  0  0  0
 15  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041286

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(=C1)C(=O)C(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O5/c1-15-9-4-6(2-3-7(9)12)10(14)8(13)5-11/h2-4,8,11-13H,5H2,1H3

> <INCHI_KEY>
UTXNRISXYKZJTH-UHFFFAOYSA-N

> <FORMULA>
C10H12O5

> <MOLECULAR_WEIGHT>
212.1993

> <EXACT_MASS>
212.068473494

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
20.681312745543373

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-1-one

> <ALOGPS_LOGP>
0.06

> <JCHEM_LOGP>
-0.22573702299999976

> <ALOGPS_LOGS>
-1.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.618162805656905

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.165618168247475

> <JCHEM_PKA_STRONGEST_BASIC>
-3.01171507801625

> <JCHEM_POLAR_SURFACE_AREA>
86.99

> <JCHEM_REFRACTIVITY>
52.6447

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

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   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1   15                                                            
CONECT    2    3    6                                                       
CONECT    3    2    7                                                       
CONECT    4    6    9                                                       
CONECT    5    8   11                                                       
CONECT    6    2    4   10                                                  
CONECT    7    3    9   12                                                  
CONECT    8    5   10   13                                                  
CONECT    9    4    7   15                                                  
CONECT   10    6    8   14                                                  
CONECT   11    5                                                            
CONECT   12    7                                                            
CONECT   13    8                                                            
CONECT   14   10                                                            
CONECT   15    1    9                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0041286
HETATM    1  C1  UNL     1       2.415  -3.323   0.829  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.948  -2.082   0.488  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.177  -0.946   0.282  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.813  -0.980   0.406  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.003   0.152   0.205  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.417   0.063   0.347  1.00  0.00           C  
HETATM    7  O2  UNL     1      -1.895  -1.098   0.665  1.00  0.00           O  
HETATM    8  C6  UNL     1      -2.422   1.094   0.186  1.00  0.00           C  
HETATM    9  O3  UNL     1      -2.018   2.361  -0.150  1.00  0.00           O  
HETATM   10  C7  UNL     1      -3.486   0.694  -0.845  1.00  0.00           C  
HETATM   11  O4  UNL     1      -4.511   1.623  -0.734  1.00  0.00           O  
HETATM   12  C8  UNL     1       0.623   1.326  -0.128  1.00  0.00           C  
HETATM   13  C9  UNL     1       2.023   1.344  -0.252  1.00  0.00           C  
HETATM   14  C10 UNL     1       2.801   0.239  -0.055  1.00  0.00           C  
HETATM   15  O5  UNL     1       4.178   0.237  -0.171  1.00  0.00           O  
HETATM   16  H1  UNL     1       2.086  -3.932  -0.047  1.00  0.00           H  
HETATM   17  H2  UNL     1       3.215  -3.950   1.319  1.00  0.00           H  
HETATM   18  H3  UNL     1       1.592  -3.191   1.555  1.00  0.00           H  
HETATM   19  H4  UNL     1       0.297  -1.888   0.667  1.00  0.00           H  
HETATM   20  H5  UNL     1      -3.021   1.229   1.144  1.00  0.00           H  
HETATM   21  H6  UNL     1      -2.334   2.669  -1.033  1.00  0.00           H  
HETATM   22  H7  UNL     1      -3.837  -0.330  -0.563  1.00  0.00           H  
HETATM   23  H8  UNL     1      -3.082   0.732  -1.867  1.00  0.00           H  
HETATM   24  H9  UNL     1      -4.441   2.353  -1.386  1.00  0.00           H  
HETATM   25  H10 UNL     1       0.103   2.267  -0.309  1.00  0.00           H  
HETATM   26  H11 UNL     1       2.504   2.274  -0.515  1.00  0.00           H  
HETATM   27  H12 UNL     1       4.692   1.062  -0.412  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3
CONECT    3    4    4   14
CONECT    4    5   19
CONECT    5    6   12   12
CONECT    6    7    7    8
CONECT    8    9   10   20
CONECT    9   21
CONECT   10   11   22   23
CONECT   11   24
CONECT   12   13   25
CONECT   13   14   14   26
CONECT   14   15
CONECT   15   27
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2,3,4'-Trihydroxy-3'-methoxypropiophenone	HMDB
C-Veratroylglycol	HMDB

Chemical Formula

C₁₀H₁₂O₅

Average Molecular Weight

212.1993

Monoisotopic Molecular Weight

212.068473494

IUPAC Name

2,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-1-one

Traditional Name

2,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-1-one

CAS Registry Number

168293-10-5

SMILES

COC1=C(O)C=CC(=C1)C(=O)C(O)CO

InChI Identifier

InChI=1S/C10H12O5/c1-15-9-4-6(2-3-7(9)12)10(14)8(13)5-11/h2-4,8,11-13H,5H2,1H3

InChI Key

UTXNRISXYKZJTH-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
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Aryl alkyl ketone
Benzoyl
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Acyloin
Monocyclic benzene moiety
Benzenoid
Beta-hydroxy ketone
Monosaccharide
Alpha-hydroxy ketone
1,2-diol
Secondary alcohol
Ether
Alcohol
Hydrocarbon derivative
Organic oxide
Primary alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0041286)
Cytoplasm (HMDB: HMDB0041286)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041286)

Source

Exogenous

Exogenous (HMDB: HMDB0041286)

Food

Food (HMDB: HMDB0041286)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041286)

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	6 g/L	ALOGPS
logP	0.06	ALOGPS
logP	-0.23	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	8.17	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	52.64 m³·mol⁻¹	ChemAxon
Polarizability	20.68 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]+	148.891	31661259
DarkChem	[M-H]-	146.395	31661259
DeepCCS	[M+H]+	147.169	30932474
DeepCCS	[M-H]-	144.811	30932474
DeepCCS	[M-2H]-	178.496	30932474
DeepCCS	[M+Na]+	153.387	30932474
AllCCS	[M+H]+	147.3	32859911
AllCCS	[M+H-H2O]+	143.3	32859911
AllCCS	[M+NH4]+	151.0	32859911
AllCCS	[M+Na]+	152.1	32859911
AllCCS	[M-H]-	145.3	32859911
AllCCS	[M+Na-2H]-	145.8	32859911
AllCCS	[M+HCOO]-	146.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone	COC1=C(O)C=CC(=C1)C(=O)C(O)CO	3115.2	Standard polar	33892256
2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone	COC1=C(O)C=CC(=C1)C(=O)C(O)CO	1929.5	Standard non polar	33892256
2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone	COC1=C(O)C=CC(=C1)C(=O)C(O)CO	1890.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone,1TMS,isomer #1	COC1=CC(C(=O)C(O)CO)=CC=C1O[Si](C)(C)C	2035.9	Semi standard non polar	33892256
2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone,1TMS,isomer #2	COC1=CC(C(=O)C(CO)O[Si](C)(C)C)=CC=C1O	1976.8	Semi standard non polar	33892256
2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone,1TMS,isomer #3	COC1=CC(C(=O)C(O)CO[Si](C)(C)C)=CC=C1O	2006.6	Semi standard non polar	33892256
2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone,2TMS,isomer #1	COC1=CC(C(=O)C(CO)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2065.6	Semi standard non polar	33892256
2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone,2TMS,isomer #2	COC1=CC(C(=O)C(O)CO[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2067.9	Semi standard non polar	33892256
2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone,2TMS,isomer #3	COC1=CC(C(=O)C(CO[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O	2030.8	Semi standard non polar	33892256
2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone,3TMS,isomer #1	COC1=CC(C(=O)C(CO[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2073.3	Semi standard non polar	33892256
2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone,1TBDMS,isomer #1	COC1=CC(C(=O)C(O)CO)=CC=C1O[Si](C)(C)C(C)(C)C	2259.0	Semi standard non polar	33892256
2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone,1TBDMS,isomer #2	COC1=CC(C(=O)C(CO)O[Si](C)(C)C(C)(C)C)=CC=C1O	2267.1	Semi standard non polar	33892256
2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone,1TBDMS,isomer #3	COC1=CC(C(=O)C(O)CO[Si](C)(C)C(C)(C)C)=CC=C1O	2266.0	Semi standard non polar	33892256
2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone,2TBDMS,isomer #1	COC1=CC(C(=O)C(CO)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	2544.6	Semi standard non polar	33892256
2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone,2TBDMS,isomer #2	COC1=CC(C(=O)C(O)CO[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	2518.4	Semi standard non polar	33892256
2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone,2TBDMS,isomer #3	COC1=CC(C(=O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O	2524.2	Semi standard non polar	33892256
2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone,3TBDMS,isomer #1	COC1=CC(C(=O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	2742.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-1900000000-e728420af27e46b71c31	2017-07-27	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone GC-MS (3 TMS) - 70eV, Positive	splash10-03k9-9323700000-cf5b41d7287f0c7fc61e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone , positive-QTOF	splash10-0ik9-0590000000-a5cc104b7dc2088e44bd	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone , positive-QTOF	splash10-0w29-0910000000-50e552164b9d98df5205	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone 10V, Positive-QTOF	splash10-03di-1980000000-a345dde497e66e4cda84	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone 20V, Positive-QTOF	splash10-0w2a-2910000000-fd950ddae992370db12f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone 40V, Positive-QTOF	splash10-0r6u-8900000000-2192af02cd625a36b9e3	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone 10V, Negative-QTOF	splash10-03di-1590000000-c58273c041ff41548161	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone 20V, Negative-QTOF	splash10-03dl-2910000000-970dca6ae3aaee25b16f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone 40V, Negative-QTOF	splash10-0a4l-9400000000-f9fcf8fb9b834b358dc7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone 10V, Positive-QTOF	splash10-0ika-4950000000-1bb95d80200e53ad1d12	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone 20V, Positive-QTOF	splash10-00di-9500000000-8ec63690fc28504c5526	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone 40V, Positive-QTOF	splash10-0udi-9600000000-4d8503f18dcd0bb4854d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone 10V, Negative-QTOF	splash10-0ik9-1970000000-0535e2eee58599da1e5c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone 20V, Negative-QTOF	splash10-000i-0900000000-164c527b7d533868b5f3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone 40V, Negative-QTOF	splash10-0a4i-9730000000-9572811e0e87ee31847f	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15765124

PDB ID

Not Available

ChEBI ID

Not Available

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone (HMDB0041286)

MOL for HMDB0041286 (2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone)

3D MOL for HMDB0041286 (2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone)

3D SDF for HMDB0041286 (2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone)

3D-SDF for HMDB0041286 (2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone)

PDB for HMDB0041286 (2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone)

3D PDB for HMDB0041286 (2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone)

SMILES for HMDB0041286 (2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone)

INCHI for HMDB0041286 (2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone)

Structure for HMDB0041286 (2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone)

3D Structure for HMDB0041286 (2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra