metabolite

Showing entry for 4-O-Methylgallic acid 3-O-sulfate

Identification

PhytoHub ID
PHUB001873
Name
4-O-Methylgallic acid 3-O-sulfate
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
264.2
Monoisotopic Mass
263.993988392
Chemical Formula
C8H8O8S
IUPAC Name
3-hydroxy-4-methoxy-5-(sulfooxy)benzoic acid
InChI Key
LMJIEJLSDJBABY-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C8H8O8S/c1-15-7-5(9)2-4(8(10)11)3-6(7)16-17(12,13)14/h2-3,9H,1H3,(H,10,11)(H,12,13,14)
SMILES
COC1=C(O)C=C(C=C1OS(O)(=O)=O)C(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
4.01e+00 g/l
LogS (ALOGPS)
-1.82
LogP (ALOGPS)
-0.53
Hydrogen Acceptors
7
Hydrogen Donors
3
Rotatable Bond Count
4
Polar Surface Area
130.36
Refractivity
53.731
Polarizability
21.901194326688046
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-5.005232438265872
pKa (strongest acidic)
-2.6700075590236056
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

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Benzene and substituted derivatives
Super-class
Benzenoids
Sub-class
Benzoic acids and derivatives
Direct Parent Name
Gallic acid and derivatives
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Alkyl aryl ethers", "Anisoles", "Benzoic acids", "Benzoyl derivatives", "Carboxylic acids", "Hydrocarbon derivatives", "Methoxybenzenes", "Methoxyphenols", "Monocarboxylic acids and derivatives", "Organic oxides", "P-methoxybenzoic acids and derivatives", "Phenoxy compounds", "Phenylsulfates", "Sulfuric acid monoesters"]
External Descriptor Annotations
Not Available
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "Arylsulfate", "Benzoic acid", "Benzoyl", "Carboxylic acid", "Carboxylic acid derivative", "Ether", "Gallic acid or derivatives", "Hydrocarbon derivative", "Methoxybenzene", "Methoxyphenol", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organic sulfuric acid or derivatives", "Organooxygen compound", "P-methoxybenzoic acid or derivatives", "Phenol", "Phenol ether", "Phenoxy compound", "Phenylsulfate", "Sulfate-ester", "Sulfuric acid ester", "Sulfuric acid monoester"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
Predicted GC-MSGC-MSEiNot AvailableView Spectrum(41.00219012,0.8294348683);(44.99710422,0.8845768587);(67.98927962,0.8952083315);(71.01275342,0.7663480249);(80.96408832,2.801676192);(111.0076675,0.7298999071);(122.9746516,1.379002673);(138.0311413,1.345728385);(139.0389659,3.441974084);(140.0467905,1.447837094);(166.0260554,3.151485181);(167.03388,2.274294107);(168.0417046,1.45505622);(169.0131449,1.352777207);(182.0209695,2.628350997);(183.0287941,4.368882968);(184.0366187,7.109147503);(191.9723044,0.9386439655);(192.980129,0.7566966522);(204.980129,0.8571206865);(217.9879536,2.152617776);(218.9957782,1.613269114);(220.0036028,2.972262912);(233.9828677,1.079571877);(235.9985169,0.9250654904);(245.9828677,4.157677113);(246.9906923,2.960654155);(247.9621326,1.193423117);(248.9699572,2.006996197);(262.9856064,1.269826227);(263.993431,5.236863701)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(80.96409131,1.010305057);(167.0338851,2.395134909);(218.9957854,13.41629058);(221.0114354,1.66072791);(246.9907,38.61833313);(265.0012647,33.10003651)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(80.96409131,4.009153411);(139.0389705,9.335829518);(167.0338851,21.0901199);(185.0444498,7.329183408);(203.0008707,2.46142725);(218.9957854,9.366224992);(246.9907,23.22692603);(265.0012647,5.494201096)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(39.02292652,2.984420142);(65.00219107,5.033969871);(67.01784114,11.29463838);(68.99710569,2.752946148);(69.0334912,2.373808517);(71.01275576,1.996985821);(80.96409131,1.522124869);(85.02840582,1.506009378);(95.01275576,4.353369978);(97.02840582,3.623091546);(111.0076704,3.474811721);(113.0233204,1.519636966);(123.0076704,1.67877718);(123.0440559,4.086201179);(125.0233204,1.62398235);(139.0389705,1.636304129);(146.974656,1.123689658);(151.0389705,2.655708626);(167.0338851,1.937384582);(174.9695706,5.87834377);(176.9852207,1.283737038);(188.9852207,1.996985495);(200.9488352,1.111893934);(202.9644852,5.947368787);(204.9801353,1.202393557);(216.9801353,1.510240582);(218.9957854,2.728793725);(246.9907,1.878380595)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(80.96518847,0.9734850154);(96.96010309,1.29685449);(183.0298969,4.123595285);(202.9655824,2.338153004);(218.9968825,23.21487427);(262.9867118,63.26362345)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(96.96010309,2.43871336);(139.0400677,10.94746798);(141.0193322,1.664832721);(166.9985968,9.822054865);(183.0298969,18.83395068);(202.9655824,8.173307662);(218.9968825,14.29189619);(246.9554116,2.23395881);(262.9867118,12.56076852)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(44.99820285,2.355632938);(80.96518847,10.77557746);(96.96010309,2.839652702);(96.99311747,1.5975189);(111.0087675,2.209688681);(120.9601031,4.660135399);(136.9880321,3.237361686);(139.0036822,3.163669368);(139.0400677,10.3722428);(141.0193322,2.071066786);(166.9985968,24.51798979);(174.9706678,1.654555837);(183.0298969,4.895231677);(202.9655824,4.629358132);(216.944847,1.563931241)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(218.99688,49.56);(218.99688,49.56);(218.99688,49.56);(218.99688,49.56);(262.98671,100.0);(262.98671,100.0);(262.98671,100.0)
Predicted LC-MS/MSNot AvailableNegativemediumView Spectrum(96.9601,53.62);(150.97067,8.8);(150.97067,8.8);(218.99688,46.24);(218.99688,46.24);(218.99688,46.24);(218.99688,46.24);(262.98671,100.0);(262.98671,100.0);(262.98671,100.0)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(53.00329,5.88);(67.01894,7.42);(80.96519,34.17);(96.9601,100.0);(96.99312,9.51);(111.00877,12.21);(113.02442,5.55);(113.02442,5.55);(120.9601,7.28);(144.9601,6.84);(146.97575,6.79);(153.01933,8.29);(166.9986,6.05);(174.97067,7.95);(188.98632,6.04);(202.96558,20.61);(218.99688,5.46);(218.99688,5.46);(218.99688,5.46);(218.99688,5.46);(232.97615,7.79);(232.97615,7.79);(232.97615,7.79)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(167.03389,22.07);(167.03389,22.07);(167.03389,22.07);(167.03389,22.07);(246.9907,38.24);(246.9907,38.24);(246.9907,38.24);(246.9907,38.24);(246.9907,38.24);(246.9907,38.24);(265.00126,100.0);(265.00126,100.0);(265.00126,100.0);(265.00126,100.0);(265.00126,100.0);(265.00126,100.0);(265.00126,100.0)
Predicted LC-MS/MSNot AvailablePositivemediumView Spectrum(139.03897,53.14);(139.03897,53.14);(141.05462,39.78);(167.03389,100.0);(167.03389,100.0);(167.03389,100.0);(167.03389,100.0);(183.0288,58.99);(183.0288,58.99);(183.0288,58.99);(185.04445,44.51);(185.04445,44.51);(185.04445,44.51);(185.04445,44.51)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(44.99711,14.92);(67.01784,61.46);(68.99711,12.69);(71.01276,18.13);(71.01276,18.13);(73.02841,13.14);(85.02841,38.74);(95.01276,20.2);(95.01276,20.2);(97.02841,21.66);(97.02841,21.66);(97.02841,21.66);(97.02841,21.66);(99.00767,16.55);(99.00767,16.55);(111.00767,15.15);(113.02332,25.82);(113.02332,25.82);(123.04406,16.17);(139.03897,76.24);(139.03897,76.24);(141.05462,11.73);(167.03389,100.0);(167.03389,100.0);(167.03389,100.0);(167.03389,100.0);(169.01315,25.67);(183.0288,49.64);(183.0288,49.64);(183.0288,49.64)

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

No food source information available of its precursor(s)

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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