metabolite

Showing entry for Vanillin 4-sulfate

Identification

PhytoHub ID
PHUB001377
Name
Vanillin 4-sulfate
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
232.21
Monoisotopic Mass
232.004159152
Chemical Formula
C8H8O6S
IUPAC Name
(4-formyl-2-methoxyphenyl)oxidanesulfonic acid
InChI Key
OUIKMDRGUNIXSP-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C8H8O6S/c1-13-8-4-6(5-9)2-3-7(8)14-15(10,11)12/h2-5H,1H3,(H,10,11,12)
SMILES
COC1=C(OS(O)(=O)=O)C=CC(C=O)=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
9.61e-01 g/l
LogS (ALOGPS)
-2.38
LogP (ALOGPS)
-0.75
Hydrogen Acceptors
5
Hydrogen Donors
1
Rotatable Bond Count
4
Polar Surface Area
89.9
Refractivity
51.07790000000001
Polarizability
20.052552523371055
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-4.922969912838491
pKa (strongest acidic)
-2.470975062056742
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
VanillinPolyphenolsPhenolic acidsHydroxybenzoic acidsShow Food Phytochemical

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", "Benzaldehydes", "Benzoyl derivatives", "Hydrocarbon derivatives", "Methoxybenzenes", "Organic oxides", "Phenoxy compounds", "Sulfuric acid monoesters"]
External Descriptor Annotations
Not Available
Substituent Names
["Aldehyde", "Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "Aryl-aldehyde", "Benzaldehyde", "Benzenoid", "Benzoyl", "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(27.02292522,1.771625581);(53.00219012,1.550850879);(55.01783932,1.860242993);(65.00219012,1.640968356);(80.96408832,4.422026771);(81.03348852,1.780809213);(108.020578,1.83723845);(120.020578,1.856103176);(121.0284026,5.26790803);(122.0362272,3.944147984);(123.0440518,5.66802802);(124.0518764,1.682197174);(134.0362272,1.782851112);(135.0076675,1.613889259);(136.0518764,2.034284426);(137.0233167,2.683406894);(148.0154921,2.566324081);(149.0233167,2.651295135);(150.0311413,4.215356034);(151.0389659,5.104000752);(152.0467905,11.26424639);(188.9852149,4.087471836);(199.9773903,1.965748341);(201.9930395,4.199048482);(203.0008641,2.613637634);(204.0086887,3.440537302);(215.0008641,2.578184743);(215.9723044,1.93402291);(216.980129,3.267964376);(230.9957782,1.871202241);(232.0036028,6.84438143)
Predicted GC-MSGC-MSEiNot AvailableView Spectrum(27.02292522,1.080654482);(53.00219012,1.038932824);(54.01001472,0.9014661338);(55.01783932,1.133271625);(57.03348852,0.9252289461);(65.00219012,1.012514147);(79.01783932,1.104084345);(80.96408832,1.627826683);(81.03348852,1.087594621);(108.020578,1.057195081);(121.0284026,1.586604779);(122.0362272,1.864957568);(123.0440518,2.562873561);(134.9746516,0.9413886141);(137.0233167,1.334696429);(148.0154921,1.68792116);(149.0233167,1.555383569);(150.0311413,1.811996708);(151.0389659,2.744006935);(152.0467905,5.612876578);(187.9773903,0.9173639398);(188.9852149,2.727283);(200.9852149,0.9794532372);(201.9930395,2.378397409);(203.0008641,1.724726292);(204.0086887,1.98917627);(215.0008641,1.666254004);(215.9723044,1.319490181);(216.980129,2.289967826);(230.9957782,1.20933856);(232.0036028,4.812309036)
Predicted GC-MSGC-MSEiNot AvailableView Spectrum(27.02292522,1.080654482);(53.00219012,1.038932824);(54.01001472,0.9014661338);(55.01783932,1.133271625);(57.03348852,0.9252289461);(65.00219012,1.012514147);(79.01783932,1.104084345);(80.96408832,1.627826683);(81.03348852,1.087594621);(108.020578,1.057195081);(121.0284026,1.586604779);(122.0362272,1.864957568);(123.0440518,2.562873561);(134.9746516,0.9413886141);(137.0233167,1.334696429);(148.0154921,1.68792116);(149.0233167,1.555383569);(150.0311413,1.811996708);(151.0389659,2.744006935);(152.0467905,5.612876578);(187.9773903,0.9173639398);(188.9852149,2.727283);(200.9852149,0.9794532372);(201.9930395,2.378397409);(203.0008641,1.724726292);(204.0086887,1.98917627);(215.0008641,1.666254004);(215.9723044,1.319490181);(216.980129,2.289967826);(230.9957782,1.20933856);(232.0036028,4.812309036)
LC-MS/MSNot AvailableNegativeNot AvailableView Spectrum(136.0157,21.71);(151.039,100.0);(230.9956,44.9)
LC-MS/MSNot AvailableNegativeNot AvailableView Spectrum(92.0258,14.58);(108.0206,11.19);(136.0156,100.0);(151.0391,13.12)
LC-MS/MSLC-ESI-QTOFNegativelowView Spectrum(92.0259,0.00959075);(108.0209,0.00480249);(136.0157,0.21708185);(151.039,1.0);(184.9501,0.00584253);(230.9956,0.44902135)
LC-MS/MSLC-ESI-QTOFNegativemediumView Spectrum(92.0258,0.1458142);(108.0206,0.11193924);(136.0156,1.0);(138.9437,0.00960438);(151.0391,0.13115507);(166.8649,0.00558813)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(27.0234751,0.0024161616);(31.01838972,0.006323764);(55.01838972,0.0583317921);(57.03403978,0.1681277249);(59.04968984,0.0250376022);(67.01838972,0.0166900378);(79.01838972,0.0037451828);(80.96463989,1.34595835);(81.03403978,0.0637856483);(82.98028996,0.1542589456);(91.01838972,0.0233109518);(97.0289544,0.2729518071);(98.97520458,0.0022467671);(99.04460446,0.0035032094);(111.0446045,0.189912307);(112.9908546,0.0696158828);(121.0289544,0.5809698497);(122.9752046,0.0348619126);(123.0446045,0.005041198);(136.9908546,0.032551281);(137.023869,0.0573184603);(148.9908546,0.0019542223);(151.0395191,0.132128242);(152.9857693,0.0728422247);(153.0551691,1.377743164);(174.9701192,0.144788572);(176.9857693,0.0519512043);(179.0014193,0.2611044921);(203.0014193,0.751827122);(206.9963339,0.0678497887);(233.011984,94.02085213)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(43.01838972,0.0703087418);(55.01838972,0.1678626324);(57.03403978,0.2303048746);(59.04968984,0.2354642645);(67.01838972,0.0787851166);(79.01838972,0.0307504834);(80.96463989,7.310084541);(81.03403978,0.2085582118);(82.98028996,0.4563256139);(92.99765427,0.0423691523);(95.01330434,0.0516242539);(97.0289544,0.313245755);(99.04460446,0.1660850213);(111.0446045,0.3919936236);(112.9908546,0.0626820204);(121.0289544,2.174707151);(122.9752046,0.0557586602);(123.0446045,2.161907393);(125.023869,0.0413030493);(127.0395191,0.068662907);(136.9908546,0.1430127625);(137.023869,4.621642437);(151.0395191,4.471831778);(152.9857693,0.0602356361);(153.0551691,42.67040368);(174.9701192,0.5206009832);(176.9857693,0.0997556344);(179.0014193,0.0271078967);(203.0014193,0.4784107211);(206.9963339,0.4515859614);(233.011984,32.13662904)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(27.0234751,1.36259534);(51.0234751,14.51226812);(55.01838972,3.718849547);(57.03403978,1.147042779);(67.01838972,1.605610615);(79.01838972,0.8355089836);(80.96463989,5.312990221);(81.03403978,15.58937853);(82.98028996,0.9614123256);(91.01838972,13.3121003);(92.99765427,0.3908919038);(95.01330434,0.3679787765);(97.0289544,1.1115361);(99.04460446,0.5010608811);(111.0446045,1.397770129);(112.9908546,0.4210813249);(121.0289544,11.52000358);(122.9752046,0.4327779583);(123.0446045,0.5615005593);(136.9908546,0.5203921298);(137.023869,4.650444729);(148.9908546,0.3358009197);(151.0395191,2.565033108);(152.9857693,0.3797856735);(153.0551691,3.322229861);(174.9701192,3.064728038);(176.9857693,0.7872400406);(179.0014193,1.229022339);(203.0014193,2.935347978);(206.9963339,0.4497844138);(233.011984,4.697832797)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(31.01838972,0.0041196933);(41.00273965,0.0032705839);(53.00273965,0.0036938662);(55.01838972,0.0960487207);(57.03403978,0.1446718203);(65.00273965,0.0266095183);(79.01838972,0.0380861263);(80.96463989,1.172977408);(89.00273965,0.0001948274);(92.99765427,0.0024679481);(95.01330434,0.3993287685);(96.95955451,0.0010174119);(97.0289544,0.0069811807);(109.0289544,0.1326194512);(119.0133043,0.0706912182);(120.9595545,0.0166982661);(121.0289544,0.0461121151);(123.008219,0.0060802893);(125.023869,0.0029728476);(134.9752046,0.0090285697);(135.008219,0.5398730341);(146.9752046,0.0004877421);(149.023869,0.3941332435);(150.9701192,0.0016279325);(151.0395191,5.889641499);(160.9544691,0.0000897944);(172.9544691,0.0028310163);(174.9701192,0.024087123);(176.9857693,0.1089033955);(200.9857693,0.2986427537);(230.9963339,90.55601183)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(31.01838972,0.0325267963);(41.00273965,0.0686951409);(53.00273965,0.1754817457);(55.01838972,0.7574798406);(57.03403978,0.2239614098);(65.00273965,0.0548669886);(79.01838972,1.33524004);(80.96463989,1.95009328);(89.00273965,0.0235191737);(92.99765427,0.7751646873);(95.01330434,3.429596966);(96.95955451,0.1250816434);(97.0289544,0.2772515614);(109.0289544,1.627978591);(119.0133043,3.199338962);(120.9595545,0.0378564793);(121.0289544,1.906290976);(123.008219,0.0812490655);(125.023869,0.1314407868);(134.9752046,0.1635647392);(135.008219,16.45529681);(146.9752046,0.0136287028);(149.023869,5.469010056);(150.9701192,0.0081521027);(151.0395191,33.98089493);(160.9544691,0.0038259637);(172.9544691,2.435122737);(174.9701192,1.029476369);(176.9857693,0.3486576646);(200.9857693,0.9317075978);(230.9963339,22.9475482)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(31.01838972,0.1935341431);(41.00273965,0.3974501149);(53.00273965,3.088233601);(55.01838972,0.2626486126);(57.03403978,0.1063200001);(65.00273965,0.5579285955);(79.01838972,1.785230066);(80.96463989,13.75470177);(89.00273965,0.0231027971);(92.99765427,3.019221951);(95.01330434,3.805284076);(96.95955451,0.498900827);(97.0289544,6.218392526);(109.0289544,2.242527712);(119.0133043,8.018553981);(120.9595545,0.0441971465);(121.0289544,5.647031161);(123.008219,0.027346122);(125.023869,0.0493424333);(134.9752046,0.0998761791);(135.008219,36.67808942);(146.9752046,0.2174545746);(149.023869,2.029306491);(150.9701192,0.2463229196);(151.0395191,8.98706131);(160.9544691,0.1240148177);(172.9544691,0.2799928883);(174.9701192,0.2741124148);(176.9857693,0.4638626446);(200.9857693,0.5295031203);(230.9963339,0.3304555891)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(215.00087,10.56);(233.01144,100.0);(233.01144,100.0);(233.01144,100.0);(233.01144,100.0);(233.01144,100.0);(233.01144,100.0);(233.01144,100.0)
Predicted LC-MS/MSNot AvailablePositivemediumView Spectrum(93.03349,20.65);(93.03349,20.65);(98.97466,16.92);(121.02841,64.79);(121.02841,64.79);(121.02841,64.79);(123.04406,46.94);(123.04406,46.94);(123.04406,46.94);(125.05971,58.07);(125.05971,58.07);(125.05971,58.07);(135.04406,83.46);(135.04406,83.46);(135.04406,83.46);(135.04406,83.46);(135.04406,83.46);(135.04406,83.46);(151.03897,79.51);(151.03897,79.51);(151.03897,79.51);(151.03897,79.51);(151.03897,79.51);(151.03897,79.51);(153.05462,88.18);(153.05462,88.18);(153.05462,88.18);(153.05462,88.18);(153.05462,88.18);(153.05462,88.18);(153.05462,88.18);(215.00087,26.66);(233.01144,100.0);(233.01144,100.0);(233.01144,100.0);(233.01144,100.0);(233.01144,100.0);(233.01144,100.0);(233.01144,100.0)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(51.02293,43.11);(65.00219,18.27);(65.03858,32.22);(67.01784,29.06);(79.01784,42.08);(79.01784,42.08);(79.01784,42.08);(80.96409,100.0);(81.03349,51.16);(81.03349,51.16);(81.03349,51.16);(92.99711,18.96);(93.03349,41.9);(93.03349,41.9);(95.01276,35.76);(95.01276,35.76);(97.02841,26.53);(97.02841,26.53);(97.02841,26.53);(98.97466,18.16);(107.04914,48.18);(107.04914,48.18);(109.02841,37.91);(109.02841,37.91);(109.02841,37.91);(109.02841,37.91);(111.04406,22.94);(111.04406,22.94);(121.02841,24.46);(121.02841,24.46);(121.02841,24.46);(123.04406,54.12);(123.04406,54.12);(123.04406,54.12);(125.05971,22.96);(125.05971,22.96);(125.05971,22.96);(135.04406,56.52);(135.04406,56.52);(135.04406,56.52);(135.04406,56.52);(135.04406,56.52);(135.04406,56.52);(137.02332,43.94);(149.02332,23.47);(149.02332,23.47);(149.02332,23.47);(149.02332,23.47);(151.03897,91.21);(151.03897,91.21);(151.03897,91.21);(151.03897,91.21);(151.03897,91.21);(151.03897,91.21);(153.05462,14.68);(153.05462,14.68);(153.05462,14.68);(153.05462,14.68);(153.05462,14.68);(153.05462,14.68);(153.05462,14.68)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(230.99688,100.0);(230.99688,100.0);(230.99688,100.0)
Predicted LC-MS/MSNot AvailableNegativemediumView Spectrum(96.9601,100.0);(172.95502,6.28);(203.00197,7.07);(203.00197,7.07);(203.00197,7.07);(203.00197,7.07);(230.99688,31.42);(230.99688,31.42);(230.99688,31.42)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(80.96519,6.43);(96.9601,100.0);(144.9601,8.06);(146.97575,9.87)

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
VanillinVanillaHerbs and Spices PublicationsShow
VanillinWhiskyBeverages, Alcoholic PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Vanillin Vanillin 4-sulfatehumanplasmagut microbiota metaboliteNot Available5-20µmol/LNot AvailableC8H8O6S232.004159152 Detailed Intervention Studies Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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