metabolite

Showing entry for Eugenol sulfate

Identification

PhytoHub ID
PHUB001888
Name
Eugenol sulfate
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
244.26
Monoisotopic Mass
244.04054466
Chemical Formula
C10H12O5S
IUPAC Name
[2-methoxy-4-(prop-2-en-1-yl)phenyl]oxidanesulfonic acid
InChI Key
XWAZTQUZONPJEW-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H12O5S/c1-3-4-8-5-6-9(10(7-8)14-2)15-16(11,12)13/h3,5-7H,1,4H2,2H3,(H,11,12,13)
SMILES
COC1=C(OS(O)(=O)=O)C=CC(CC=C)=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.84e-01 g/l
LogS (ALOGPS)
-2.93
LogP (ALOGPS)
0.16
Hydrogen Acceptors
4
Hydrogen Donors
1
Rotatable Bond Count
5
Polar Surface Area
72.83
Refractivity
58.78120000000001
Polarizability
23.019843910946612
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-4.9182845049623705
pKa (strongest acidic)
-1.9879252851852858
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
Miscellaneous phenolic acid metabolites

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Organic sulfuric acids and derivatives
Super-class
Organic acids and derivatives
Sub-class
Arylsulfates
Direct Parent Name
Phenylsulfates
Alternative Parent Names
["Alkyl aryl ethers", "Anisoles", "Hydrocarbon derivatives", "Methoxybenzenes", "Organic oxides", "Phenoxy compounds", "Sulfuric acid monoesters"]
External Descriptor Annotations
Not Available
Substituent Names
["Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "Benzenoid", "Ether", "Hydrocarbon derivative", "Methoxybenzene", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "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-MSPositiveNot AvailableView Spectrum(25.00727602,0.8898651879);(27.02292522,1.864314784);(41.03857442,1.174465795);(77.03857442,1.044697169);(79.05422362,1.391574917);(80.96408832,1.144128026);(119.0491377,0.8570258558);(123.0440518,1.535367748);(133.0647869,0.8635808084);(135.0804361,1.28333446);(137.059701,1.224942198);(149.059701,2.567901343);(158.0362272,0.8656162623);(159.0440518,0.9881279);(160.0518764,1.162281435);(161.059701,2.095153533);(162.0675256,1.422959505);(163.0753502,2.287346579);(164.0831748,3.373137344);(200.0137746,0.9010046376);(201.0215992,2.026997684);(203.0008641,1.558071535);(204.0086887,1.265323078);(214.0294238,1.050848677);(216.0086887,1.142121286);(217.0165133,1.858440665);(218.0243379,1.013365959);(227.0372484,1.148382747);(228.0086887,1.613350743);(229.0165133,4.137402587);(244.0399871,2.581883227)
Predicted GC-MSGC-MSEiNot AvailableView Spectrum(25.00727602,0.8898651879);(27.02292522,1.864314784);(41.03857442,1.174465795);(77.03857442,1.044697169);(79.05422362,1.391574917);(80.96408832,1.144128026);(119.0491377,0.8570258558);(123.0440518,1.535367748);(133.0647869,0.8635808084);(135.0804361,1.28333446);(137.059701,1.224942198);(149.059701,2.567901343);(158.0362272,0.8656162623);(159.0440518,0.9881279);(160.0518764,1.162281435);(161.059701,2.095153533);(162.0675256,1.422959505);(163.0753502,2.287346579);(164.0831748,3.373137344);(200.0137746,0.9010046376);(201.0215992,2.026997684);(203.0008641,1.558071535);(204.0086887,1.265323078);(214.0294238,1.050848677);(216.0086887,1.142121286);(217.0165133,1.858440665);(218.0243379,1.013365959);(227.0372484,1.148382747);(228.0086887,1.613350743);(229.0165133,4.137402587);(244.0399871,2.581883227)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(41.03857658,1.885440087);(135.0804414,1.896893414);(147.0804414,3.189241406);(227.0372563,10.55419042);(229.0165208,5.347768166);(245.0478209,58.73902176)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(39.02292652,1.615554247);(41.03857658,5.103879124);(80.96409131,4.352733825);(82.97974138,1.290388931);(123.0440559,1.333719626);(131.0491413,1.525369557);(133.0647913,1.63797209);(135.0804414,1.28816233);(145.0647913,1.04833232);(147.0804414,7.600044681);(149.0597059,2.482578187);(159.0440559,1.268100082);(161.0597059,1.342287607);(163.075356,2.107420719);(165.0910061,16.06596526);(203.0008707,1.09030235);(211.0059561,1.829851209);(227.0372563,14.22901121);(229.0165208,3.336979019);(245.0478209,10.48982021)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(39.02292652,6.230530448);(41.03857658,6.956539964);(49.00727645,6.389313982);(51.02292652,6.442247407);(53.03857658,1.564838342);(63.02292652,4.811560845);(65.03857658,2.825465583);(75.02292652,2.075386433);(77.03857658,3.214158568);(79.05422664,2.511102427);(80.96409131,1.583852437);(89.03857658,2.864876647);(91.05422664,5.063757642);(93.0334912,1.901143984);(93.06987671,1.211818548);(98.974656,1.482243925);(101.0385766,1.307782609);(103.0542266,3.188142747);(105.0698767,2.523463685);(107.0491413,2.635429585);(115.0542266,0.9605824478);(117.0698767,1.714313932);(119.0491413,1.169420469);(121.0647913,0.987817849);(131.0491413,1.39844557);(133.0647913,3.022296448);(147.0804414,1.184041164);(158.974656,0.9664229071);(203.0008707,0.8977469548);(229.0165208,1.519106501)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(80.96518847,1.082928422);(82.98083854,0.9500063095);(96.96010309,1.435470188);(163.0764532,5.389054294);(225.0227033,2.817358619);(243.033268,81.0217681)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(89.03967374,1.734229273);(96.96010309,2.528218425);(131.0502384,3.764527388);(133.0658885,2.673547749);(145.0658885,1.601816521);(147.045153,15.14860117);(159.045153,2.814544987);(161.0608031,4.047252776);(163.0764532,26.5485421);(227.0019679,3.612932762);(243.033268,16.53359181)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(64.97027385,2.48018106);(80.96518847,15.34436192);(82.98083854,1.657619636);(84.9964886,2.765300198);(89.03967374,1.393989028);(91.0553238,1.3852967);(96.96010309,2.14190677);(103.0553238,1.816797097);(117.0345884,1.737602339);(119.0502384,4.676178286);(131.0502384,6.480939118);(133.0658885,4.151244666);(147.045153,26.42232878);(163.0764532,5.188725868);(199.0070533,2.486043872)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(137.05971,18.66);(217.01652,29.17);(217.01652,29.17);(227.03726,8.41);(245.04782,100.0);(245.04782,100.0);(245.04782,100.0);(245.04782,100.0);(245.04782,100.0);(245.04782,100.0);(245.04782,100.0)
Predicted LC-MS/MSNot AvailablePositivemediumView Spectrum(41.03858,7.25);(107.04914,20.07);(107.04914,20.07);(107.04914,20.07);(107.04914,20.07);(115.05423,9.49);(121.06479,15.02);(121.06479,15.02);(121.06479,15.02);(123.04406,16.8);(125.05971,11.35);(131.04914,18.28);(131.04914,18.28);(131.04914,18.28);(131.04914,18.28);(133.06479,100.0);(133.06479,100.0);(133.06479,100.0);(133.06479,100.0);(135.04406,13.0);(135.08044,16.88);(135.08044,16.88);(137.05971,67.72);(145.06479,6.96);(145.06479,6.96);(145.06479,6.96);(145.06479,6.96);(145.06479,6.96);(147.08044,29.99);(147.08044,29.99);(147.08044,29.99);(147.08044,29.99);(147.08044,29.99);(147.08044,29.99);(147.08044,29.99);(149.05971,7.51);(149.05971,7.51);(165.09101,43.74);(165.09101,43.74);(165.09101,43.74);(165.09101,43.74);(165.09101,43.74);(165.09101,43.74);(165.09101,43.74);(217.01652,11.3);(217.01652,11.3);(227.03726,13.45);(245.04782,62.65);(245.04782,62.65);(245.04782,62.65);(245.04782,62.65);(245.04782,62.65);(245.04782,62.65);(245.04782,62.65)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(51.02293,30.78);(64.96918,85.73);(65.03858,26.17);(65.03858,26.17);(67.05423,31.43);(75.02293,29.33);(75.02293,29.33);(77.03858,73.32);(77.03858,73.32);(79.05423,33.04);(79.05423,33.04);(79.05423,33.04);(80.96409,52.06);(89.03858,47.61);(89.03858,47.61);(91.05423,100.0);(91.05423,100.0);(93.06988,26.94);(93.06988,26.94);(103.05423,26.14);(105.06988,17.01);(107.04914,19.43);(107.04914,19.43);(107.04914,19.43);(107.04914,19.43);(115.05423,58.3);(117.06988,85.64);(121.06479,83.18);(121.06479,83.18);(121.06479,83.18);(131.04914,67.9);(131.04914,67.9);(131.04914,67.9);(131.04914,67.9);(133.06479,90.47);(133.06479,90.47);(133.06479,90.47);(133.06479,90.47);(135.04406,21.51);(135.08044,22.67);(135.08044,22.67);(137.05971,81.1);(145.06479,19.11);(145.06479,19.11);(145.06479,19.11);(145.06479,19.11);(145.06479,19.11);(147.08044,26.82);(147.08044,26.82);(147.08044,26.82);(147.08044,26.82);(147.08044,26.82);(147.08044,26.82);(147.08044,26.82);(149.05971,32.42);(149.05971,32.42);(163.07536,37.16);(163.07536,37.16);(163.07536,37.16);(163.07536,37.16)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(243.03327,100.0);(243.03327,100.0);(243.03327,100.0);(243.03327,100.0);(243.03327,100.0);(243.03327,100.0)
Predicted LC-MS/MSNot AvailableNegativemediumView Spectrum(96.9601,90.42);(184.9914,20.18);(211.00705,9.76);(211.00705,9.76);(211.00705,9.76);(217.01762,15.75);(217.01762,15.75);(217.01762,15.75);(241.01762,100.0);(243.03327,94.17);(243.03327,94.17);(243.03327,94.17);(243.03327,94.17);(243.03327,94.17);(243.03327,94.17)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(63.02402,11.69);(65.03967,14.49);(67.05532,8.76);(96.9601,100.0);(146.97575,11.61);(241.01762,52.31)

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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