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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2009-11-30 15:50:49 UTC

Update Date

2023-02-21 17:17:56 UTC

HMDB ID

HMDB0013198

Secondary Accession Numbers

HMDB13198

Metabolite Identification

Common Name

4-O-Methylgallic acid

Description

4-O-Methyl gallic acid (4-OMGA) has first been identified as a major methyl derivative of gallic acid in human plasma and urine. More recently, 4-O-methyl gallic acid (4-OMGA) has been found in urine during regular black tea ingestion and in plasma after moderate red wine consumption. PMID: 15527792 . 4-O-methylgallic acid (4-OMGA), a major metabolite of gallic acid abundant in red wine. 4-OMGA inhibited the expression of intercellular adhesion molecule-1(ICAM-1) and vascular cell adhesion molecule-1 (VCAM-1) in human umbilical vein endothelial cells (HUVECs) stimulated with tumor necrosis factor-alpha (TNF-alpha), resulting in the suppression of leukocyte adhesion to HUVECs (PMID: 17027748 ). 4-O-Methyl gallic acid has been found to be a metabolite of Beauveria and Pantoea (PMID: 17111140 ) (https://www.researchgate.net/publication/275561863_Microbial_Degradation_of_Bergenin_a_Phenolic_C-Glucoside).

Structure

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

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  O   UNK     0       6.574   3.557   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       3.907   2.017   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       9.242   2.017   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       5.241  -3.373   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       7.908  -3.373   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       6.574   2.017   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.574  -1.063   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.241   1.247   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.908   1.247   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.241  -0.293   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.908  -0.293   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.574  -2.603   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.908   4.327   0.000  0.00  0.00           C+0
CONECT    1    6   13                                                       
CONECT    2    8                                                            
CONECT    3    9                                                            
CONECT    4   12                                                            
CONECT    5   12                                                            
CONECT    6    1    8    9                                                  
CONECT    7   10   11   12                                                  
CONECT    8    2    6   10                                                  
CONECT    9    3    6   11                                                  
CONECT   10    7    8                                                       
CONECT   11    7    9                                                       
CONECT   12    4    5    7                                                  
CONECT   13    1                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4-O-Methylgallate	Generator
3,5-Dihydroxy-4-methoxybenzoic acid	MeSH
4-Methoxy-3,5-dihydroxybenzoic acid	MeSH
4-Methoxygallic acid	MeSH
4OMGA CPD	MeSH
4-Methoxygallate	Generator, HMDB
3,5-Dihydroxy-4-methoxy-benzoate	HMDB
3,5-Dihydroxy-4-methoxy-benzoic acid	HMDB
3,5-Dihydroxy-4-methoxybenzoate	HMDB, Generator
3,5-Dihydroxy-P-anisic acid	HMDB
4-Methoxy-3,5-dihydroxybenzoate	HMDB
5-Hydroxyisovanillic acid	HMDB
4-O-Methylgallic acid	MeSH

Chemical Formula

C₈H₈O₅

Average Molecular Weight

184.1461

Monoisotopic Molecular Weight

184.037173366

IUPAC Name

3,5-dihydroxy-4-methoxybenzoic acid

Traditional Name

3,5-dihydroxy-4-methoxybenzoic acid

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=C(C=C1O)C(O)=O

InChI Identifier

InChI=1S/C8H8O5/c1-13-7-5(9)2-4(8(11)12)3-6(7)10/h2-3,9-10H,1H3,(H,11,12)

InChI Key

UBXDWYFLYYJQFR-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
Methoxyphenol
Benzoic acid
Phenoxy compound
Anisole
Methoxybenzene
Resorcinol
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

Not Available

Urine (HMDB: HMDB0013198)
Feces (HMDB: HMDB0013198)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0013198)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0013198)

Source

Endogenous

Endogenous (HMDB: HMDB0013198)

Plant

Plant (HMDB: HMDB0013198)

Fungi

Beauveria sulfurescens (HMDB: HMDB0013198)

Exogenous

Food

Food (HMDB: HMDB0013198)
Legumes (HMDB: HMDB0013198)

Cocoa and cocoa product

Cocoa and cocoa products (HMDB: HMDB0013198)

Coffee and coffee product

Coffee product

Coffee products (HMDB: HMDB0013198)

Tea

Tea products (HMDB: HMDB0013198)

Fat and oil

Olive oil (HMDB: HMDB0013198)

Fruit

Fruits (HMDB: HMDB0013198)

Other fruit

Date (FooDB: FOOD00135)

Vegetable

Vegetables (HMDB: HMDB0013198)

Cereal and cereal product

Cereal product

Whole grain cereal products (HMDB: HMDB0013198)

Nut

Nuts (HMDB: HMDB0013198)

Beverage

Alcoholic beverage

Red wine (HMDB: HMDB0013198)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

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	4.93 g/L	ALOGPS
logP	1.32	ALOGPS
logP	0.87	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	3.93	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	43.74 m³·mol⁻¹	ChemAxon
Polarizability	16.72 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]+	142.865	31661259
DarkChem	[M-H]-	139.933	31661259
DeepCCS	[M+H]+	136.059	30932474
DeepCCS	[M-H]-	132.232	30932474
DeepCCS	[M-2H]-	169.473	30932474
DeepCCS	[M+Na]+	145.012	30932474
AllCCS	[M+H]+	139.6	32859911
AllCCS	[M+H-H2O]+	135.3	32859911
AllCCS	[M+NH4]+	143.5	32859911
AllCCS	[M+Na]+	144.6	32859911
AllCCS	[M-H]-	135.5	32859911
AllCCS	[M+Na-2H]-	136.3	32859911
AllCCS	[M+HCOO]-	137.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-O-Methylgallic acid	COC1=C(O)C=C(C=C1O)C(O)=O	3032.5	Standard polar	33892256
4-O-Methylgallic acid	COC1=C(O)C=C(C=C1O)C(O)=O	1740.0	Standard non polar	33892256
4-O-Methylgallic acid	COC1=C(O)C=C(C=C1O)C(O)=O	1616.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-O-Methylgallic acid,1TMS,isomer #1	COC1=C(O)C=C(C(=O)O)C=C1O[Si](C)(C)C	1814.0	Semi standard non polar	33892256
4-O-Methylgallic acid,1TMS,isomer #2	COC1=C(O)C=C(C(=O)O[Si](C)(C)C)C=C1O	1842.7	Semi standard non polar	33892256
4-O-Methylgallic acid,2TMS,isomer #1	COC1=C(O[Si](C)(C)C)C=C(C(=O)O)C=C1O[Si](C)(C)C	1845.1	Semi standard non polar	33892256
4-O-Methylgallic acid,2TMS,isomer #2	COC1=C(O)C=C(C(=O)O[Si](C)(C)C)C=C1O[Si](C)(C)C	1835.2	Semi standard non polar	33892256
4-O-Methylgallic acid,3TMS,isomer #1	COC1=C(O[Si](C)(C)C)C=C(C(=O)O[Si](C)(C)C)C=C1O[Si](C)(C)C	1882.9	Semi standard non polar	33892256
4-O-Methylgallic acid,1TBDMS,isomer #1	COC1=C(O)C=C(C(=O)O)C=C1O[Si](C)(C)C(C)(C)C	2119.9	Semi standard non polar	33892256
4-O-Methylgallic acid,1TBDMS,isomer #2	COC1=C(O)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1O	2126.6	Semi standard non polar	33892256
4-O-Methylgallic acid,2TBDMS,isomer #1	COC1=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O)C=C1O[Si](C)(C)C(C)(C)C	2383.3	Semi standard non polar	33892256
4-O-Methylgallic acid,2TBDMS,isomer #2	COC1=C(O)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	2339.8	Semi standard non polar	33892256
4-O-Methylgallic acid,3TBDMS,isomer #1	COC1=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	2570.9	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 - 4-O-Methylgallic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0159-1900000000-32a93cf4f7568a9bdedc	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-O-Methylgallic acid GC-MS (3 TMS) - 70eV, Positive	splash10-009i-2139000000-adf8b88e8bb85a43cb0f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-O-Methylgallic 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 - 4-O-Methylgallic acid 10V, Positive-QTOF	splash10-000i-0900000000-a129a3b3cfd0493a0408	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-O-Methylgallic acid 20V, Positive-QTOF	splash10-000i-0900000000-4576c6e0e594b56d93b5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-O-Methylgallic acid 40V, Positive-QTOF	splash10-004i-2900000000-19f8938cc76bae18f2e9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-O-Methylgallic acid 10V, Negative-QTOF	splash10-001i-0900000000-886cb3b61676c31904a2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-O-Methylgallic acid 20V, Negative-QTOF	splash10-0080-0900000000-4bad45b0a4df1de7f271	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-O-Methylgallic acid 40V, Negative-QTOF	splash10-00xr-2900000000-17d90b668a07c63b811e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-O-Methylgallic acid 10V, Positive-QTOF	splash10-014i-0900000000-25175f7a5af29e8cfca5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-O-Methylgallic acid 20V, Positive-QTOF	splash10-00kr-0900000000-f2f0c47926cb84d06fdd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-O-Methylgallic acid 40V, Positive-QTOF	splash10-05n0-9000000000-eb7116993f3b670a52cf	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-O-Methylgallic acid 10V, Negative-QTOF	splash10-001i-0900000000-962a559c43543c7fb0cb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-O-Methylgallic acid 20V, Negative-QTOF	splash10-00dr-0900000000-4cfc053bdff3ca1768bb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-O-Methylgallic acid 40V, Negative-QTOF	splash10-014l-9200000000-548c94ddc8cc64cba53b	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Feces
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	0.04 +/- 0.014 uM	Adult (>18 years old)	Male	Normal	19812218	details
Blood	Detected and Quantified	0.029 +/- 0.006 uM	Adult (>18 years old)	Male	Normal	19812218	details
Blood	Detected and Quantified	0.05 +/- 0.015 uM	Adult (>18 years old)	Male	Normal	19812218	details
Blood	Detected and Quantified	0.057 +/- 0.017 uM	Adult (>18 years old)	Male	Normal	19812218	details
Blood	Detected and Quantified	0.025 +/- 0.002 uM	Adult (>18 years old)	Male	Normal	19812218	details
Blood	Detected and Quantified	0.023 +/- 0.002 uM	Adult (>18 years old)	Male	Normal	19812218	details
Blood	Detected and Quantified	0.02 +/- 0.002 uM	Adult (>18 years old)	Male	Normal	19812218	details
Blood	Detected and Quantified	0.084 +/- 0.063 uM	Adult (>18 years old)	Male	Normal	19812218	details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Feces	Detected and Quantified	6.245 +/- 0.326 nmol/g wet feces	Adult (>18 years old)	Both	Normal	24010549	details
Feces	Detected and Quantified	6.734 +/- 0.706 nmol/g wet feces	Adult (>18 years old)	Both	Normal	24010549	details
Urine	Detected and Quantified	0.153 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	16870009	details
Urine	Detected and Quantified	0.211 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	14756917	details
Urine	Detected and Quantified	0.229 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	14756917	details
Urine	Detected and Quantified	0.74 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	16870009	details
Urine	Detected and Quantified	0.407 +/- 0.680 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	16870009	details
Urine	Detected and Quantified	0.440 +/- 0.680 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	16870009	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 923	16870009	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 923	16197573	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 923	19812218	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Detected and Quantified	0.22666 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	17426744	details
Urine	Detected and Quantified	0.29333 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	17426744	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	26269369	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	26269369	details
Urine	Detected and Quantified	0.014 +/- 0.004 umol/mmol creatinine	Adult (>18 years old)	Male	Normal	19812218	details
Urine	Detected and Quantified	0.008 +/- 0.002 umol/mmol creatinine	Adult (>18 years old)	Male	Normal	19812218	details
Urine	Detected and Quantified	0.017 +/- 0.003 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

FDB001960

KNApSAcK ID

Not Available

Chemspider ID

70398

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

78016

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

Oliveira MV, Badia E, Carbonneau MA, Grimaldi P, Fouret G, Lauret C, Leger CL: Potential anti-atherogenic cell action of the naturally occurring 4-O-methyl derivative of gallic acid on Ang II-treated macrophages. FEBS Lett. 2004 Nov 5;577(1-2):239-44. [PubMed:15527792 ]
Lee G, Na HJ, Namkoong S, Jeong Kwon H, Han S, Ha KS, Kwon YG, Lee H, Kim YM: 4-O-methylgallic acid down-regulates endothelial adhesion molecule expression by inhibiting NF-kappaB-DNA-binding activity. Eur J Pharmacol. 2006 Dec 3;551(1-3):143-51. Epub 2006 Sep 8. [PubMed:17027748 ]
Hsu FL, Yang LM, Chang SF, Wang LH, Hsu CY, Liu PC, Lin SJ: Biotransformation of gallic acid by Beauveria sulfurescens ATCC 7159. Appl Microbiol Biotechnol. 2007 Mar;74(3):659-66. doi: 10.1007/s00253-006-0692-z. Epub 2006 Nov 17. [PubMed:17111140 ]

Showing metabocard for 4-O-Methylgallic acid (HMDB0013198)

MOL for HMDB0013198 (4-O-Methylgallic acid)

3D MOL for HMDB0013198 (4-O-Methylgallic acid)

3D SDF for HMDB0013198 (4-O-Methylgallic acid)

3D-SDF for HMDB0013198 (4-O-Methylgallic acid)

PDB for HMDB0013198 (4-O-Methylgallic acid)

3D PDB for HMDB0013198 (4-O-Methylgallic acid)

SMILES for HMDB0013198 (4-O-Methylgallic acid)

INCHI for HMDB0013198 (4-O-Methylgallic acid)

Structure for HMDB0013198 (4-O-Methylgallic acid)

3D Structure for HMDB0013198 (4-O-Methylgallic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra