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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2012-09-12 03:34:50 UTC

Update Date

2023-02-21 17:28:55 UTC

HMDB ID

HMDB0041662

Secondary Accession Numbers

HMDB41662

Metabolite Identification

Common Name

3,4-O-Dimethylgallic acid

Description

3,4-O-Dimethylgallic acid, also known as 3,4-O-dimethylgallate or DMHBA, belongs to the class of organic compounds known as gallic acid and derivatives. Gallic acid and derivatives are compounds containing a 3,4,5-trihydroxybenzoic acid moiety. Based on a literature review very few articles have been published on 3,4-O-Dimethylgallic acid.

Structure

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

  Mrv0541 02271201332D          

 14 14  0  0  0  0            999 V2000
   -0.0136    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0136    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0136   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7280   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7280    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4425    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4154    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0136   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7280   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1570    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7280    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
  1 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041662

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=CC(O)=C1OC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O5/c1-13-7-4-5(9(11)12)3-6(10)8(7)14-2/h3-4,10H,1-2H3,(H,11,12)

> <INCHI_KEY>
WFIBQVFJXGQICQ-UHFFFAOYSA-N

> <FORMULA>
C9H10O5

> <MOLECULAR_WEIGHT>
198.1727

> <EXACT_MASS>
198.05282343

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
18.79956282357437

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-hydroxy-4,5-dimethoxybenzoic acid

> <ALOGPS_LOGP>
1.38

> <JCHEM_LOGP>
1.0119208709999998

> <ALOGPS_LOGS>
-1.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.995749432981892

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.923463867916618

> <JCHEM_PKA_STRONGEST_BASIC>
-4.644423500403366

> <JCHEM_POLAR_SURFACE_AREA>
75.99

> <JCHEM_REFRACTIVITY>
48.2215

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-4,5-dimethoxybenzoic 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      -0.025   3.465   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.025   1.925   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.308   1.155   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.308  -0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.025  -1.155   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.359  -0.385   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.359   1.155   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.693   1.925   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       2.642   1.925   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       1.308  -3.465   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.025  -2.695   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.359  -3.465   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.026   1.155   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.359   4.235   0.000  0.00  0.00           C+0
CONECT    1    2   14                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    2    6    8                                                  
CONECT    8    7   13                                                       
CONECT    9    3                                                            
CONECT   10   11                                                            
CONECT   11    5   10   12                                                  
CONECT   12   11                                                            
CONECT   13    8                                                            
CONECT   14    1                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3,4-O-Dimethylgallate	Generator
DMHBA	HMDB
3,4-Dimethoxy-5-hydroxybenzoic acid	HMDB
3-Hydroxy-4,5-dimethoxybenzoate	HMDB
3,4-dimethoxygallic acid	HMDB
3,4-O-dimethylgallic acid	HMDB
5-hydroxyveratric acid	HMDB
3-hydroxy-4,5-dimethoxybenzoic acid	HMDB

Chemical Formula

C₉H₁₀O₅

Average Molecular Weight

198.1727

Monoisotopic Molecular Weight

198.05282343

IUPAC Name

3-hydroxy-4,5-dimethoxybenzoic acid

Traditional Name

3-hydroxy-4,5-dimethoxybenzoic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC(O)=C1OC)C(O)=O

InChI Identifier

InChI=1S/C9H10O5/c1-13-7-4-5(9(11)12)3-6(10)8(7)14-2/h3-4,10H,1-2H3,(H,11,12)

InChI Key

WFIBQVFJXGQICQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gallic acid and derivatives. Gallic acid and derivatives are compounds containing a 3,4,5-trihydroxybenzoic acid moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Gallic acid and derivatives

Alternative Parents

Substituents

Gallic acid or derivatives
P-methoxybenzoic acid or derivatives
M-methoxybenzoic acid or derivatives
O-dimethoxybenzene
Dimethoxybenzene
Methoxyphenol
Benzoic acid
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Organooxygen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 19812218)

Excreta

Biofluid or Excreta

Urine (PMID: 16870009)

Cellular substructure

Extracellular (HMDB: HMDB0041662)
Cytoplasm (HMDB: HMDB0041662)

Source

Exogenous

Exogenous (HMDB: HMDB0041662)

Food

Food (HMDB: HMDB0041662)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041662)

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	3.63 g/L	ALOGPS
logP	1.38	ALOGPS
logP	1.01	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	3.92	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.99 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	48.22 m³·mol⁻¹	ChemAxon
Polarizability	18.8 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]+	145.76	31661259
DarkChem	[M-H]-	143.221	31661259
DeepCCS	[M+H]+	142.505	30932474
DeepCCS	[M-H]-	138.677	30932474
DeepCCS	[M-2H]-	176.069	30932474
DeepCCS	[M+Na]+	151.607	30932474
AllCCS	[M+H]+	142.9	32859911
AllCCS	[M+H-H2O]+	138.8	32859911
AllCCS	[M+NH4]+	146.7	32859911
AllCCS	[M+Na]+	147.8	32859911
AllCCS	[M-H]-	140.4	32859911
AllCCS	[M+Na-2H]-	141.0	32859911
AllCCS	[M+HCOO]-	141.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,4-O-Dimethylgallic acid	COC1=CC(=CC(O)=C1OC)C(O)=O	2917.4	Standard polar	33892256
3,4-O-Dimethylgallic acid	COC1=CC(=CC(O)=C1OC)C(O)=O	1730.5	Standard non polar	33892256
3,4-O-Dimethylgallic acid	COC1=CC(=CC(O)=C1OC)C(O)=O	1747.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3,4-O-Dimethylgallic acid,1TMS,isomer #1	COC1=CC(C(=O)O)=CC(O[Si](C)(C)C)=C1OC	1807.6	Semi standard non polar	33892256
3,4-O-Dimethylgallic acid,1TMS,isomer #2	COC1=CC(C(=O)O[Si](C)(C)C)=CC(O)=C1OC	1797.3	Semi standard non polar	33892256
3,4-O-Dimethylgallic acid,2TMS,isomer #1	COC1=CC(C(=O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1OC	1850.1	Semi standard non polar	33892256
3,4-O-Dimethylgallic acid,1TBDMS,isomer #1	COC1=CC(C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C1OC	2083.7	Semi standard non polar	33892256
3,4-O-Dimethylgallic acid,1TBDMS,isomer #2	COC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(O)=C1OC	2062.2	Semi standard non polar	33892256
3,4-O-Dimethylgallic acid,2TBDMS,isomer #1	COC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1OC	2325.4	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 - 3,4-O-Dimethylgallic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f89-0900000000-4c88963fef853a8d6a65	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-O-Dimethylgallic acid GC-MS (2 TMS) - 70eV, Positive	splash10-00fr-8196000000-295d89fc94fced912e90	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-O-Dimethylgallic acid 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 - 3,4-O-Dimethylgallic acid 10V, Positive-QTOF	splash10-000t-0900000000-fb8ffe24b52003300a38	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-O-Dimethylgallic acid 20V, Positive-QTOF	splash10-0f89-0900000000-6ed0ed507f79965e9e95	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-O-Dimethylgallic acid 40V, Positive-QTOF	splash10-0ka9-2900000000-40fab205158bb32d3d75	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-O-Dimethylgallic acid 10V, Negative-QTOF	splash10-0002-0900000000-7e148cea6e2951fe1597	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-O-Dimethylgallic acid 20V, Negative-QTOF	splash10-0f6t-0900000000-230215d59f169e7ad189	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-O-Dimethylgallic acid 40V, Negative-QTOF	splash10-0pka-6900000000-47804112f400a698774d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-O-Dimethylgallic acid 10V, Positive-QTOF	splash10-001i-0900000000-45e2c399f043e558b395	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-O-Dimethylgallic acid 20V, Positive-QTOF	splash10-0f8a-0900000000-70780eccb2a1118c336b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-O-Dimethylgallic acid 40V, Positive-QTOF	splash10-005i-9400000000-9b24691858311719f142	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-O-Dimethylgallic acid 10V, Negative-QTOF	splash10-0002-0900000000-d50a53f419188a4061a8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-O-Dimethylgallic acid 20V, Negative-QTOF	splash10-0f6t-0900000000-3eb139913997c78ff7d3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-O-Dimethylgallic acid 40V, Negative-QTOF	splash10-053r-9200000000-02e70d7f8b96a007eb45	2021-09-22	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

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX 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

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	0.018 +/- 0.005 uM	Adult (>18 years old)	Male	Normal	19812218	details
Blood	Detected and Quantified	0.016 +/- 0.004 uM	Adult (>18 years old)	Male	Normal	19812218	details
Blood	Detected and Quantified	0.072 +/- 0.062 uM	Adult (>18 years old)	Male	Normal	19812218	details
Blood	Detected and Quantified	0.036 +/- 0.012 uM	Adult (>18 years old)	Male	Normal	19812218	details
Blood	Detected and Quantified	0.025 +/- 0.009 uM	Adult (>18 years old)	Male	Normal	19812218	details
Blood	Detected and Quantified	0.05 +/- 0.014 uM	Adult (>18 years old)	Male	Normal	19812218	details
Blood	Detected and Quantified	0.066 +/- 0.023 uM	Adult (>18 years old)	Male	Normal	19812218	details
Blood	Detected and Quantified	0.017 +/- 0.004 uM	Adult (>18 years old)	Male	Normal	19812218	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 924	16870009	details
Urine	Detected and Quantified	0.057 +/- 0.011 umol/mmol creatinine	Adult (>18 years old)	Male	Normal	19812218	details

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

Not Available

FooDB ID

FDB029820

KNApSAcK ID

Not Available

Chemspider ID

67282

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74709

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

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 3,4-O-Dimethylgallic acid (HMDB0041662)

MOL for HMDB0041662 (3,4-O-Dimethylgallic acid)

3D MOL for HMDB0041662 (3,4-O-Dimethylgallic acid)

3D SDF for HMDB0041662 (3,4-O-Dimethylgallic acid)

3D-SDF for HMDB0041662 (3,4-O-Dimethylgallic acid)

PDB for HMDB0041662 (3,4-O-Dimethylgallic acid)

3D PDB for HMDB0041662 (3,4-O-Dimethylgallic acid)

SMILES for HMDB0041662 (3,4-O-Dimethylgallic acid)

INCHI for HMDB0041662 (3,4-O-Dimethylgallic acid)

Structure for HMDB0041662 (3,4-O-Dimethylgallic acid)

3D Structure for HMDB0041662 (3,4-O-Dimethylgallic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra