4-O-Methylgallic acid (Compound)

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ID	397
Name	4-O-Methylgallic acid
Synonyms
Structure	MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure Structure for EE000397 (4-O-Methylgallic acid) 3D Structure for EE000397 (4-O-Methylgallic acid) 78016 -OEChem-09042100453D 21 21 0 0 0 0 0 0 0999 V2000 2.8105 -0.1858 0.2606 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5167 2.2630 0.2370 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3283 -2.5211 0.1093 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2511 1.3213 -0.0881 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5346 -0.9327 -0.1646 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4509 -0.1303 0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3308 -0.0156 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8032 1.1049 0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7078 -1.3082 0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 1.1624 0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6831 -1.2509 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7810 0.0437 -0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5509 0.4491 -0.7794 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0652 2.1387 0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2499 -2.1770 -0.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8364 1.4595 -0.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9966 0.4782 -1.7241 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4672 -0.1268 -0.9399 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9038 3.0177 0.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2878 -2.3731 0.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2299 1.3502 -0.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 8 1 0 0 0 0 2 19 1 0 0 0 0 3 9 1 0 0 0 0 3 20 1 0 0 0 0 4 12 1 0 0 0 0 4 21 1 0 0 0 0 5 12 2 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 78016 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.36 10 -0.15 11 -0.15 12 0.63 13 0.28 14 0.15 15 0.15 19 0.45 2 -0.53 20 0.45 21 0.5 3 -0.53 4 -0.65 5 -0.57 6 0.08 7 0.09 8 0.08 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 donor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 12 anion 6 6 7 8 9 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 13 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 5 > <PUBCHEM_CONFORMER_ID> 000130C000000001 > <PUBCHEM_MMFF94_ENERGY> 45.2297 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.578 > <PUBCHEM_SHAPE_FINGERPRINT> 11206711 2 18409446968701136341 11471102 20 18410286978620918725 12032990 46 18413114943844373278 12932764 1 17703778220161853715 13380535 76 18334575758693803114 13380536 305 18338800138418285176 14325111 11 18410572915820885841 14911166 2 18411986887969177012 14993402 34 18408889563692684932 15775835 57 18408890611622584981 16945 1 18411693296620685763 17990270 104 18337950095702643651 18186145 218 18272374195424342280 19021347 11 18409446977227799474 20201158 50 18408038498785428147 20588541 1 18334861605931065378 20645476 183 17823433754371303598 20645477 70 18266733594159376439 21040471 1 18050282866856493008 21501502 16 18264766563145092461 23235685 24 18408317796013097164 2334 1 17906731753920330067 23402539 116 18343578534812159260 23402655 69 18268414751917829829 23463225 33 18263075540110738570 23552423 10 18118405033805894546 23559900 14 18342747347467404548 241688 4 17834677097713937962 25 1 18335139769451015637 2748010 2 18049723215337552778 3312278 4 18413110533102708577 5084963 1 18131353058933440225 528886 8 18410570708281328034 53812653 166 18341888580512531264 63268167 104 18339362950937878649 > <PUBCHEM_SHAPE_MULTIPOLES> 238.19 5 1.97 0.65 1.31 0.31 -0.04 -0.61 -0.86 -0.51 0.14 -0.19 -0.03 -0.08 > <PUBCHEM_SHAPE_SELFOVERLAP> 504.362 > <PUBCHEM_SHAPE_VOLUME> 133.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Description
Classification	Compounds > Chemical entities > Organic compounds > Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives > Gallic acid and derivatives
CAS number	4319-02-2
PubChem ID	78016
ChEBI ID	88738
FooDB ID	FDB001960
HMDB ID	HMDB0013198

Chemical data

MolDBi data

IUPAC Name	3,5-dihydroxy-4-methoxybenzoic acid
Traditional IUPAC Name	3,5-dihydroxy-4-methoxybenzoic acid
Formula	C8H8O5
InChI	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
Molecular weight	184.1461
Exact mass	184.037173366
SMILES	COC1=C(O)C=C(C=C1O)C(O)=O

ClassyFire 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	P-methoxybenzoic acids and derivatives Methoxyphenols Benzoic acids Resorcinols Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives

Publications with 4-O-Methylgallic acid

ID	Title	First author	Authors	Year	Journal	Volume	Issue	Pages	PubMed ID	DOI	Study design	No. of Biomarkers	No. of Intake values	No. of Concentration values	No. of Reproducibility values	No. of Correlation values	No. of Metabolomic associations	No. of Microbiota associations	No. of Cancer associations

Biomarker data

Measurements of 4-O-Methylgallic acid in biospecimens

Concentration values

ID	Parent ID	Depth	Subject group	Population	Country	Cohort	Biomarker Time definition	Biospecimen	Analytical method	Biomarker	Biomarker detail	Measurement size	Detected (nb)	Detected (%)	Detected only?	Arithmethic mean	Arithmethic SD	Geometric mean	Geometric SD	Min	Min (detected)	Percentile_05	Percentile_10	Percentile_25	Median	Percentile_75	Percentile_90	Percentile_95	Max	Interquartile range	Mean 95% CI lower	Mean 95% CI upper	GMean 95% CI lower	GMean 95% CI upper	Unit	Converted arithmetic mean	Converted geometric mean	Converted median	Converted unit	Adjustment type	Adjusted on	Regressed on	Expressed as	Publication

Reproducibility values

ID	Excretion ID	Subject group	Population	Country	Cohort	Biomarker Time definition	Biospecimen	Analytical method	Biomarker	Biomarker detail	Arithmetic mean	Geometric mean	Median	Unit	Adjusted on	Reproducibility size	ICC	ICC 95% CI lower	ICC 95% CI upper	CV% WS	CV% BS	VAR WS	VAR BS	Publication

Associations of 4-O-Methylgallic acid with exposures

Correlation values

ID	Intake ID	Excretion ID	Subject group	Population	Country	Cohort	Intake Time definition	Intake Assessment method	Intake	Intake detail	Supplement intakes included?	Intake Arithmetic mean	Intake Geometric mean	Intake Median	Intake Unit	Intake Adjusted on	Biomarker Time definition	Biospecimen	Analytical method	Biomarker	Biomarker detail	Biomarker Arithmetic mean	Biomarker Geometric mean	Biomarker Median	Biomarker Unit	Biomarker Adjusted on	Correlation size	Correlation type	Correlation value	Correlation 95% CI lower	Correlation 95% CI upper	Correlation p-value	Significant?	Measurement adjustment	Deattenuated?	Covariates	Publication

Metabolomic associations

ID	Intake ID	Excretion ID	Subject group	Population	Country	Cohort	No. of subjects	Intake Assessment method	Intake	Intervention dose	Biospecimen	Analytical method	Biomarker	Structural identification	Feature selection	Area under curve	Sensitivity	Specificity	PLS-DA VIP	Beta coefficient	Beta coefficient p-value	ANOVA p-value	Publication

Microbiota associations

ID	Biomarker	Experimental evidence	Organism	Biospecimen	Antibiotic	Bacterial source	Substrate	Publication

Associations of 4-O-Methylgallic acid with cancer risk

Cancer associations

ID	Excretion ID	Subject group	Population	Country	Cohort	No. of subjects	No. of cases	No. of controls	Biospecimen	Analytical method	Biomarker	Biomarker detail	Cancer	Study design	Publication

Exposure data

Measurements of 4-O-Methylgallic acid exposures in populations

Intake values

ID	Parent ID	Depth	Subject group	Population	Country	Cohort	Intake Time definition	Intake assessment tool	Intake food coverage	Intake time coverage	Intake Assessment method	Intake	Intake detail	Food description	Supplement intakes included?	Measurement size	Detected (nb)	Detected (%)	Detected only?	Arithmethic mean	Arithmethic SD	Geometric mean	Geometric SD	Min	Min (detected)	Percentile_05	Percentile_10	Percentile_25	Median	Percentile_75	Percentile_90	Percentile_95	Max	Interquartile range	Mean 95% CI lower	Mean 95% CI upper	GMean 95% CI lower	GMean 95% CI upper	Unit	Converted arithmetic mean	Converted geometric mean	Converted median	Converted unit	Adjustment type	Adjusted on	Regressed on	Expressed as	Publication

Associations of 4-O-Methylgallic acid exposures with biomarkers

Correlation values

ID	Intake ID	Excretion ID	Subject group	Population	Country	Cohort	Intake Time definition	Intake Assessment method	Intake	Intake detail	Supplement intakes included?	Intake Arithmetic mean	Intake Geometric mean	Intake Median	Intake Unit	Intake Adjusted on	Biomarker Time definition	Biospecimen	Analytical method	Biomarker	Biomarker detail	Biomarker Arithmetic mean	Biomarker Geometric mean	Biomarker Median	Biomarker Unit	Biomarker Adjusted on	Correlation size	Correlation type	Correlation value	Correlation 95% CI lower	Correlation 95% CI upper	Correlation p-value	Significant?	Measurement adjustment	Deattenuated?	Covariates	Publication