metabolite

Showing entry for Methyl-3,4-dihydroxybenzoate

Identification

PhytoHub ID
PHUB001279
Name
Methyl-3,4-dihydroxybenzoate
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
168.148
Monoisotopic Mass
168.042258738
Chemical Formula
C8H8O4
IUPAC Name
methyl 3,4-dihydroxybenzoate
InChI Key
CUFLZUDASVUNOE-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C8H8O4/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4,9-10H,1H3
SMILES
COC(=O)C1=CC=C(O)C(O)=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
5.44e+00 g/l
LogS (ALOGPS)
-1.49
LogP (ALOGPS)
1.40
Hydrogen Acceptors
3
Hydrogen Donors
2
Rotatable Bond Count
2
Polar Surface Area
66.76
Refractivity
42.045100000000005
Polarizability
16.043998690900338
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-5.8415162311460165
pKa (strongest acidic)
8.563514116163246
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
(Poly)phenol metabolites
Class
Phenolic acid metabolites
Sub-class
Benzoic and hippuric acids

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
Cyanidin 3-O-glucosidePolyphenolsFlavonoidsAnthocyaninsShow Food Phytochemical

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Benzene and substituted derivatives
Super-class
Benzenoids
Sub-class
Benzoic acids and derivatives
Direct Parent Name
p-Hydroxybenzoic acid alkyl esters
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Benzoyl derivatives", "Catechols", "Hydrocarbon derivatives", "Hydroxybenzoic acid derivatives", "Methyl esters", "Monocarboxylic acids and derivatives", "Organic oxides", "Organooxygen compounds", "m-Hydroxybenzoic acid esters"]
External Descriptor Annotations
Not Available
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Benzoyl", "Carboxylic acid derivative", "Carboxylic acid ester", "Catechol", "Dihydroxybenzoic acid", "Hydrocarbon derivative", "M-hydroxybenzoic acid ester", "Methyl ester", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "P-hydroxybenzoic acid alkyl ester", "Phenol"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(25.00727602,1.18760376);(27.02292522,1.20037753);(59.01275342,1.058364468);(65.00219012,0.9032795913);(67.01783932,0.8204216871);(80.99710422,1.113547146);(82.00492882,1.308467646);(83.01275342,1.337877966);(84.02057802,1.015178591);(85.02840262,1.522826714);(95.01275342,1.08346936);(98.03622722,0.8677032274);(107.0127534,1.626335977);(108.020578,6.91262656);(109.0284026,13.29663903);(110.0317994,0.9129927038);(110.0362272,5.189197012);(111.0440518,1.462905396);(136.0154921,4.812645481);(137.0233167,16.16248793);(138.0267115,1.296752606);(138.0311413,5.061926719);(139.0389659,2.347736563);(140.0467905,2.415897469);(150.0311413,3.281104825);(151.0389659,2.951188756);(152.0104062,2.20411989);(153.0182308,2.94355198);(167.03388,1.191447177);(168.0417046,11.45462423);(169.0451121,1.056701999)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(33.03403978,0.1398349044);(43.01838972,0.0242499815);(55.01838972,0.0449830834);(57.03403978,0.0273298728);(61.0289544,0.0441062593);(67.01838972,0.0035922627);(79.01838972,0.0401363284);(80.99765427,0.0238194676);(81.03403978,0.0038332839);(83.01330434,0.2484372085);(85.0289544,0.0729927577);(87.04460446,0.0214993674);(92.99765427,0.016353333);(95.01330434,0.0632982019);(97.0289544,0.0029870143);(107.0133043,0.0478329061);(109.0289544,5.547452886);(111.008219,0.0727275162);(111.0446045,0.0458346235);(113.023869,0.0243768369);(113.0602545,0.0182570076);(115.0395191,0.0619853541);(121.0289544,0.0185526039);(125.023869,0.1792456948);(127.0395191,0.1152759528);(137.023869,22.62842646);(139.0395191,3.097536105);(141.0187836,0.2045909295);(143.0344337,0.0671257917);(153.0187836,0.3554938287);(169.0500838,66.73783217)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(33.03403978,0.1422012356);(43.01838972,0.2523114504);(51.0234751,0.3349419279);(53.03912516,0.0805330723);(55.01838972,0.519669746);(57.03403978,0.2760326638);(79.01838972,1.713322015);(80.99765427,0.1051120428);(81.03403978,0.1349612201);(83.01330434,0.27274065);(85.0289544,0.1337893414);(87.04460446,0.0500339755);(92.99765427,0.0586089515);(95.01330434,0.1306798014);(97.0289544,0.1051967869);(107.0133043,0.9985113427);(109.0289544,18.1461334);(111.008219,0.1072313717);(111.0446045,0.7268025877);(113.023869,0.2363150054);(113.0602545,0.7925465658);(115.0395191,0.2200351934);(121.0289544,0.0445042894);(125.023869,0.2151245318);(127.0395191,0.2696525167);(137.023869,28.2452974);(139.0395191,6.448612407);(141.0187836,0.2067622466);(143.0344337,0.1586192876);(153.0187836,0.5064880279);(169.0500838,38.36722895)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(27.0234751,0.3542062828);(43.01838972,0.3617966294);(51.0234751,12.71953455);(53.03912516,7.121351958);(55.01838972,4.20957739);(57.03403978,0.9702132052);(67.01838972,1.818773621);(79.01838972,5.518160991);(80.99765427,1.972092028);(81.03403978,7.50621952);(83.01330434,5.461259765);(83.04968984,0.1666158738);(85.0289544,0.3943860039);(87.04460446,0.1986467402);(92.99765427,1.953452743);(95.01330434,2.65601764);(97.0289544,0.5675826783);(107.0133043,4.194030789);(109.0289544,19.76179032);(111.008219,2.144552993);(111.0446045,0.6626015844);(113.0602545,0.2807374127);(115.0395191,0.3884777951);(121.0289544,0.7861801511);(125.023869,0.2698954371);(127.0395191,0.1835129052);(137.023869,14.74820287);(139.0395191,1.825004883);(141.0187836,0.1520199685);(153.0187836,0.2911974057);(169.0500838,0.3619078682)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(15.0234751,0.062034317);(29.00273965,0.0143499146);(31.01838972,0.2457607445);(41.00273965,0.0575732689);(43.01838972,0.0199468062);(53.00273965,0.2042174275);(55.01838972,0.1544562656);(59.01330434,0.1621308099);(77.00273965,0.0043887356);(79.01838972,0.0249643541);(80.99765427,0.0487283057);(83.01330434,0.0575065208);(85.0289544,0.0231994171);(92.99765427,0.0396228301);(95.01330434,0.0094795256);(96.99256889,0.0017277665);(107.0133043,0.4485726979);(108.9925689,0.0064513145);(109.0289544,0.2104636847);(111.008219,0.1623855618);(111.0446045,0.0629109739);(113.023869,0.0646607379);(119.0133043,0.0156533872);(123.008219,0.0359234868);(125.023869,0.2371534708);(135.008219,9.034549229);(137.023869,1.693983653);(139.0031336,0.0547037422);(141.0187836,0.2213547613);(151.0031336,0.6453532877);(167.0344337,85.975793)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(15.0234751,0.8602083177);(29.00273965,0.1301144365);(31.01838972,0.3992782744);(41.00273965,0.3040692138);(43.01838972,0.0468019549);(51.0234751,0.0454266052);(53.00273965,0.2672846926);(55.01838972,0.2480502952);(59.01330434,1.363164502);(79.01838972,0.1945220394);(80.99765427,0.3068264431);(83.01330434,0.5199486771);(85.0289544,0.2197875867);(92.99765427,0.4426626365);(95.01330434,0.2648599259);(104.9976543,0.0426343108);(107.0133043,2.360419289);(108.9925689,0.0883650262);(109.0289544,1.686994953);(111.008219,0.1073896261);(111.0446045,0.5103433303);(113.023869,0.1986424839);(119.0133043,0.0556693304);(123.008219,0.581201219);(125.023869,1.861463127);(135.008219,17.04958838);(137.023869,3.635112848);(139.0031336,0.3465967807);(141.0187836,0.4872771513);(151.0031336,3.741931712);(167.0344337,61.63336483)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(15.0234751,1.829834263);(29.00273965,4.178000239);(31.01838972,0.5555592607);(41.00273965,1.883036087);(49.00782503,1.264864834);(51.0234751,0.7588782575);(53.00273965,4.234081946);(55.01838972,0.7697240764);(56.99765427,0.900222297);(59.01330434,6.499773046);(65.00273965,2.428532515);(68.99765427,0.6113692067);(77.00273965,0.9488268787);(79.01838972,1.577004712);(80.99765427,4.913673058);(83.01330434,4.528716558);(92.99765427,3.95825352);(95.01330434,2.457676582);(104.9976543,1.160833753);(107.0133043,15.3251323);(108.9925689,0.5596863052);(109.0289544,1.818457837);(119.0133043,1.28055187);(120.9925689,0.3674810982);(123.008219,0.6113921591);(125.023869,1.614552002);(135.008219,14.25029991);(137.023869,7.570082006);(141.0187836,0.402812206);(151.0031336,6.277936764);(167.0344337,4.462754451)

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Cyanidin 3-O-glucoside Methyl-3,4-dihydroxybenzoatehumanfeces, serum, urineNot AvailableNot AvailableNot AvailableNot AvailableC8H8O4168.042258738 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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