PhytoHub: Showing entry for 3,4-Dihydroxystyrene

3,4-Dihydroxystyrene

Identification

PhytoHub ID

PHUB002603

Name

3,4-Dihydroxystyrene

Systematic Name

Not Available

Synonyms

4-Ethenylbenzene-1,2-diol
4-Vinylcatechol

CAS Number

6053-02-7

Average Mass

136.15

Monoisotopic Mass

136.052429498

Chemical Formula

C₈H₈O₂

IUPAC Name

4-ethenylbenzene-1,2-diol

InChI Key

FBTSUTGMWBDAAC-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C8H8O2/c1-2-6-3-4-7(9)8(10)5-6/h2-5,9-10H,1H2

SMILES

OC1=CC=C(C=C)C=C1O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 1.53e+01 g/l
LogS (ALOGPS): -0.95
LogP (ALOGPS): 1.82
Hydrogen Acceptors: 2
Hydrogen Donors: 2
Rotatable Bond Count: 1
Polar Surface Area: 40.46
Refractivity: 39.70609999999999
Polarizability: 14.039555103039959
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -6.274234587487387
pKa (strongest acidic): 9.304353276358334
Number of Rings: 1
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: No

External Links

No external links

Taxonomy as Metabolite

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

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(49.00727602,1.076767826);(53.03857442,1.305852908);(63.02292522,1.387701355);(65.03857442,1.165903502);(73.01041552,0.899211538);(73.04679982,6.31626587);(75.02292522,1.038893718);(75.02606472,1.365982548);(77.03857442,0.934678467);(79.05422362,1.828837804);(115.0573631,1.125743557);(117.0730123,0.8317968243);(151.0573631,1.419674256);(163.0573631,1.828266328);(164.0651877,0.8387855258);(167.0886615,1.44118196);(177.0730123,1.611481502);(178.0808369,1.456987876);(179.0886615,3.666436593);(190.0808369,0.8914857276);(191.0886615,0.9193510726);(193.0679264,3.206835617);(206.075751,1.03055561);(207.0835756,4.172645486);(208.0914002,2.299929321);(209.0992248,2.010554576);(264.0996256,1.514690043);(265.1074502,7.237168959);(266.109315,1.814284177);(279.1230994,1.236647408);(280.130924,1.432179944)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.7922985163);(39.02292522,0.7873510441);(47.99945142,0.8775497778);(49.00727602,1.217221641);(50.01510062,1.295136532);(52.03074982,0.722510915);(63.02292522,1.061309929);(64.03074982,1.121333541);(65.03857442,3.296930801);(75.02292522,0.7248577769);(90.01001472,1.098072881);(91.01783932,1.125819722);(92.02566392,1.611409595);(93.03348852,1.33532925);(94.04131312,0.893198095);(104.0256639,1.042021132);(105.0334885,1.544394361);(106.0413131,2.16653198);(107.0491377,2.066094379);(108.020578,2.753138837);(108.0569623,1.959379109);(109.0284026,2.726255351);(110.0362272,2.80608349);(111.0440518,1.466558762);(118.0413131,2.341350265);(119.0491377,1.473990558);(120.020578,3.179722727);(121.0284026,4.587414643);(135.0440518,1.367528768);(136.0518764,20.06325388);(137.0552772,1.83581422)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(27.02292522,0.7922985163);(39.02292522,0.7873510441);(47.99945142,0.8775497778);(49.00727602,1.217221641);(50.01510062,1.295136532);(52.03074982,0.722510915);(63.02292522,1.061309929);(64.03074982,1.121333541);(65.03857442,3.296930801);(75.02292522,0.7248577769);(90.01001472,1.098072881);(91.01783932,1.125819722);(92.02566392,1.611409595);(93.03348852,1.33532925);(94.04131312,0.893198095);(104.0256639,1.042021132);(105.0334885,1.544394361);(106.0413131,2.16653198);(107.0491377,2.066094379);(108.020578,2.753138837);(108.0569623,1.959379109);(109.0284026,2.726255351);(110.0362272,2.80608349);(111.0440518,1.466558762);(118.0413131,2.341350265);(119.0491377,1.473990558);(120.020578,3.179722727);(121.0284026,4.587414643);(135.0440518,1.367528768);(136.0518764,20.06325388);(137.0552772,1.83581422)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(109.0284058,1.010538293);(109.0647913,1.851065549);(111.0440559,1.491005224);(119.0491413,1.752668145);(121.0284058,1.332082638);(137.0597059,88.25916648)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(53.03857658,2.486744923);(65.03857658,2.017014523);(77.03857658,1.887126592);(105.0334912,1.637235409);(107.0491413,6.507358202);(109.0284058,1.825576534);(109.0647913,6.813788856);(111.0440559,1.850981044);(119.0491413,1.765462245);(121.0284058,4.166226739);(137.0597059,50.40310287)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(39.02292652,3.534080115);(41.03857658,2.635172169);(49.00727645,13.59994185);(51.02292652,11.70998296);(53.03857658,3.397947183);(63.02292652,4.036736825);(65.03857658,6.376909054);(75.02292652,8.127140892);(77.03857658,9.657015363);(79.05422664,4.164196499);(81.06987671,2.020274453);(89.03857658,1.600194138);(91.05422664,3.835799493);(119.0491413,2.792196002);(121.0284058,3.251556687)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(93.03458836,0.2799073247);(105.0345884,0.3402629035);(107.0502384,0.8241074161);(109.029503,0.4970821333);(117.0345884,0.7979551289);(135.045153,95.67800884)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(77.03967374,2.684122652);(79.0553238,2.437833043);(93.03458836,2.040990907);(107.0502384,5.452886057);(117.0345884,1.978435158);(135.045153,73.55167024)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00328823,5.616271181);(51.02402368,2.633864462);(65.03967374,3.533219258);(75.02402368,4.573452714);(77.03967374,8.840901523);(79.0553238,7.206653294);(89.03967374,3.918746371);(91.0189383,3.784263548);(93.03458836,3.005281587);(103.0189383,3.033067072);(105.0345884,4.718743763);(107.0502384,10.52038402);(109.029503,4.040797319);(117.0345884,7.368226412);(135.045153,8.702384973)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(135.04515,100.0);(135.04515,100.0);(135.04515,100.0);(135.04515,100.0);(135.04515,100.0);(135.04515,100.0);(135.04515,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(41.00329,3.2);(79.05532,3.39);(135.04515,100.0);(135.04515,100.0);(135.04515,100.0);(135.04515,100.0);(135.04515,100.0);(135.04515,100.0);(135.04515,100.0)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00329,64.18);(49.00837,54.64);(51.02402,100.0);(55.01894,24.65);(63.02402,59.77);(65.03967,46.87);(65.03967,46.87);(75.02402,71.25);(77.03967,64.59);(79.01894,13.16);(79.05532,49.81);(133.0295,12.34);(133.0295,12.34)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(79.05423,8.89);(109.06479,7.71);(109.06479,7.71);(119.04914,33.4);(119.04914,33.4);(119.04914,33.4);(119.04914,33.4);(119.04914,33.4);(119.04914,33.4);(119.04914,33.4);(119.04914,33.4);(119.04914,33.4);(119.04914,33.4);(119.04914,33.4);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(65.03858,13.02);(65.03858,13.02);(75.02293,11.56);(75.02293,11.56);(77.03858,41.3);(77.03858,41.3);(79.05423,36.89);(81.06988,13.06);(91.05423,32.57);(91.05423,32.57);(101.03858,25.3);(109.06479,18.31);(109.06479,18.31);(119.04914,83.51);(119.04914,83.51);(119.04914,83.51);(119.04914,83.51);(119.04914,83.51);(119.04914,83.51);(119.04914,83.51);(119.04914,83.51);(119.04914,83.51);(119.04914,83.51);(119.04914,83.51);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(39.02293,24.58);(51.02293,100.0);(53.03858,26.32);(63.02293,49.33);(65.03858,57.5);(65.03858,57.5);(75.02293,25.36);(75.02293,25.36);(77.03858,79.72);(77.03858,79.72);(79.05423,60.84);(91.05423,31.85);(91.05423,31.85)

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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Showing entry for 3,4-Dihydroxystyrene