precursor

Showing entry for 4-Vinylsyringol

Identification

PhytoHub ID
PHUB000549
Name
4-Vinylsyringol
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
242.274
Monoisotopic Mass
242.094294311
Chemical Formula
C15H14O3
IUPAC Name
3-methoxy-5-[(1E)-2-phenylethenyl]benzene-1,2-diol
InChI Key
WBBHYMRWGHBXLS-BQYQJAHWSA-N
InChI Identifier
InChI=1S/C15H14O3/c1-18-14-10-12(9-13(16)15(14)17)8-7-11-5-3-2-4-6-11/h2-10,16-17H,1H3/b8-7+
SMILES
COC1=CC(\C=C\C2=CC=CC=C2)=CC(O)=C1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
5.05e-02 g/l
LogS (ALOGPS)
-3.68
LogP (ALOGPS)
3.16
Hydrogen Acceptors
3
Hydrogen Donors
2
Rotatable Bond Count
3
Polar Surface Area
49.69
Refractivity
71.93780000000002
Polarizability
26.487247758008003
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.905408123603908
pKa (strongest acidic)
8.964728457248892
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Miscellaneous polyphenols
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Stilbenes
Super-class
Phenylpropanoids and polyketides
Sub-class
Not Available
Direct Parent Name
Stilbenes
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Alkyl aryl ethers", "Anisoles", "Catechols", "Hydrocarbon derivatives", "Methoxybenzenes", "Methoxyphenols", "Phenoxy compounds", "Styrenes"]
External Descriptor Annotations
Not Available
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "Benzenoid", "Catechol", "Ether", "Hydrocarbon derivative", "Methoxybenzene", "Methoxyphenol", "Monocyclic benzene moiety", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Phenol ether", "Phenoxy compound", "Stilbene", "Styrene"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(39.02292522,2.410240074);(78.04639902,2.132422295);(90.04639902,3.523773347);(91.05422362,4.465071965);(92.06204822,1.535118059);(136.0154921,1.565863479);(137.0233167,2.22930752);(138.0311413,2.379721225);(139.0389659,2.654126089);(140.0467905,2.678246114);(141.0698728,1.631542262);(151.0389659,3.145949854);(188.0467905,1.468554628);(198.0675256,1.462961121);(200.0467905,1.810534962);(201.0546151,3.555983221);(203.0702643,2.352408904);(210.0675256,1.882736983);(211.0753502,1.954214885);(212.0831748,3.399195449);(213.0546151,1.806335213);(213.0909994,1.775480788);(214.0624397,2.085993792);(214.098824,1.822480568);(224.0831748,1.939669749);(226.0624397,6.065181799);(227.0702643,13.80981191);(228.073656,2.202524019);(241.0859135,3.052100225);(242.0937381,14.68871436);(243.0971351,2.513735145)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(41.03912516,0.1348701488);(51.0234751,0.1270200755);(53.03912516,0.1073092804);(57.03403978,0.1366792491);(65.03912516,0.0890881738);(67.05477522,0.1214129264);(73.0289544,0.1597916495);(79.05477522,0.8398683649);(91.05477522,4.587270151);(103.0547752,2.111529703);(105.0704253,0.6586515712);(139.0395191,1.910490547);(141.0551691,0.7982894187);(153.0551691,4.537521431);(163.0395191,0.5867349754);(165.0551691,2.048418451);(179.0708192,0.1214129264);(183.08099,0.3116590209);(185.09664,0.0986227726);(187.0395191,0.089217574);(189.0551691,0.1244717087);(191.0708192,0.106558694);(203.0708192,0.1513513616);(211.0759046,1.946914426);(213.0551691,0.0888495265);(213.0915547,1.837117248);(215.0708192,0.1374774016);(217.0864693,0.1488684234);(225.0915547,1.023046681);(227.0708192,0.9424707757);(243.1021193,73.91701534)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(51.0234751,0.4338016821);(56.99765427,0.4366056164);(57.03403978,0.6689106612);(61.0289544,0.5476424923);(73.0289544,0.565224497);(75.04460446,1.868752592);(79.05477522,1.461826457);(91.05477522,10.39716759);(103.0547752,6.864780136);(105.0704253,0.6864682335);(123.0446045,0.6776625174);(127.0547752,2.099244026);(129.0704253,1.850808492);(139.0395191,3.874219196);(141.0551691,1.261384911);(153.0551691,9.763146226);(153.0704253,0.4338012675);(163.0395191,2.052934394);(165.0551691,5.927231403);(169.0653399,0.8023864071);(171.08099,0.649087316);(183.08099,2.103750105);(185.09664,0.9013096986);(187.1122901,0.9099823646);(211.0759046,3.592437451);(213.0915547,4.036840916);(215.0708192,0.9323515206);(217.0864693,0.665547035);(225.0915547,1.128108668);(227.0708192,1.959421168);(243.1021193,30.44716496)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(51.0234751,1.941007238);(65.03912516,1.915223003);(75.0234751,1.613955435);(79.05477522,2.035235254);(81.03403978,4.852152398);(83.04968984,2.496887543);(91.05477522,15.28723952);(97.06533991,1.737073405);(103.0547752,7.201991449);(105.0704253,1.302670406);(107.0496898,2.867630857);(109.0289544,3.117697144);(123.0446045,5.863469842);(125.023869,1.769025776);(127.0547752,8.419219998);(129.0704253,1.884022911);(133.0289544,2.0523259);(139.0395191,3.135286852);(149.023869,1.364240223);(153.0551691,8.538799561);(153.0704253,3.782864198);(155.0496898,1.283459625);(155.0860754,1.604896171);(163.0395191,1.882066947);(165.0551691,1.472101305);(169.0653399,1.37345712);(183.08099,1.998008881);(195.08099,1.344994064);(217.0864693,1.354372689);(225.0915547,1.460083526);(227.0708192,3.048540756)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(15.0234751,0.0649823194);(17.00273965,0.0588808031);(31.01838972,0.2894329806);(41.00273965,0.1822574743);(51.0234751,0.0622642518);(55.01838972,0.2671824596);(57.03403978,0.2009054954);(59.04968984,0.0451390815);(71.01330434,0.0805079957);(77.03912516,0.1662192628);(85.0289544,0.0414496368);(89.03912516,0.1357664606);(103.0547752,0.0516329607);(139.0395191,0.150324895);(151.0395191,0.1349280534);(155.0496898,0.1245021022);(167.0496898,0.0431362623);(169.0653399,0.4604590641);(181.0653399,0.2164893599);(183.08099,0.5117003869);(185.0602545,0.1206622332);(185.09664,0.1231720108);(189.0551691,0.0622642518);(197.0602545,0.0514176781);(199.0759046,0.2665066947);(209.0602545,0.4528951225);(211.0759046,0.928015364);(215.0708192,0.1777627283);(223.0759046,0.9127182557);(225.0551691,1.211559896);(241.0864693,92.40486446)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(31.01838972,0.3513519295);(41.00273965,0.6947717414);(55.01838972,0.9350929647);(71.01330434,0.4424440458);(77.03912516,0.4179345877);(85.0289544,0.2147321823);(89.03912516,0.7212302708);(125.0391252,0.2832669759);(127.0547752,0.5124059827);(139.0395191,0.262629359);(151.0395191,0.6963397661);(151.0547752,0.4760222613);(155.0496898,0.3061301064);(167.0496898,2.831097021);(169.0653399,2.048521514);(181.0289544,0.5816090895);(181.0653399,3.524935482);(183.0446045,2.105709277);(183.08099,3.538235863);(185.0602545,1.308382199);(185.09664,0.6973407734);(193.0653399,0.2861248234);(195.0446045,0.3374745845);(197.0602545,0.9358470548);(199.0759046,1.664497242);(209.0602545,2.321526327);(211.0759046,2.882503586);(215.0708192,0.3576843985);(223.0759046,1.95566854);(225.0551691,11.88001153);(241.0864693,54.42847852)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(41.00273965,4.32351422);(55.01838972,4.169011133);(56.99765427,2.106737075);(71.01330434,1.748740104);(77.03912516,5.080388285);(89.03912516,5.227398471);(101.0391252,1.110461586);(121.0289544,1.578472298);(123.008219,3.116653101);(125.0391252,1.961959056);(127.0547752,3.094907454);(137.0391252,1.76944187);(139.0547752,2.039467123);(151.0395191,1.966455902);(151.0547752,3.577090989);(153.0340398,2.108706697);(153.0704253,1.478772697);(155.0496898,1.131056793);(167.0496898,6.910416832);(169.0653399,8.525780657);(181.0289544,1.084343843);(181.0653399,4.064837112);(183.0446045,1.525804936);(183.08099,2.00007988);(193.0653399,2.533110478);(195.0446045,1.520845719);(207.0446045,2.54998379);(209.0602545,2.761646938);(211.0759046,4.115690645);(225.0551691,13.23118929);(241.0864693,1.587035026)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(211.07536,73.51);(211.07536,73.51);(211.07536,73.51);(211.07536,73.51);(211.07536,73.51);(211.07536,73.51);(211.07536,73.51);(211.07536,73.51);(211.07536,73.51);(211.07536,73.51);(211.07536,73.51);(225.09101,11.03);(225.09101,11.03);(225.09101,11.03);(225.09101,11.03);(243.10157,100.0);(243.10157,100.0);(243.10157,100.0);(243.10157,100.0);(243.10157,100.0);(243.10157,100.0);(243.10157,100.0);(243.10157,100.0);(243.10157,100.0);(243.10157,100.0)
Predicted LC-MS/MSNot AvailablePositivemediumView Spectrum(91.05423,71.66);(91.05423,71.66);(91.05423,71.66);(91.05423,71.66);(91.05423,71.66);(93.06988,19.11);(93.06988,19.11);(93.06988,19.11);(93.06988,19.11);(103.05423,38.55);(103.05423,38.55);(103.05423,38.55);(103.05423,38.55);(105.06988,20.77);(105.06988,20.77);(105.06988,20.77);(107.08553,8.19);(107.08553,8.19);(107.08553,8.19);(109.02841,6.61);(123.04406,14.19);(123.04406,14.19);(123.04406,14.19);(123.04406,14.19);(125.03858,7.32);(125.03858,7.32);(125.03858,7.32);(127.05423,15.78);(127.05423,15.78);(127.05423,15.78);(127.05423,15.78);(129.06988,13.91);(129.06988,13.91);(129.06988,13.91);(139.03897,8.78);(139.03897,8.78);(139.03897,8.78);(139.03897,8.78);(141.05462,11.8);(141.05462,11.8);(141.05462,11.8);(141.05462,11.8);(141.05462,11.8);(141.05462,11.8);(143.08553,6.32);(143.08553,6.32);(143.08553,6.32);(151.03897,26.03);(151.03897,26.03);(151.03897,26.03);(151.03897,26.03);(171.08044,6.42);(171.08044,6.42);(183.08044,7.0);(183.08044,7.0);(183.08044,7.0);(185.09609,8.04);(193.06479,14.02);(193.06479,14.02);(197.09609,7.71);(197.09609,7.71);(211.07536,22.72);(211.07536,22.72);(211.07536,22.72);(211.07536,22.72);(211.07536,22.72);(211.07536,22.72);(211.07536,22.72);(211.07536,22.72);(211.07536,22.72);(211.07536,22.72);(211.07536,22.72);(215.10666,9.6);(215.10666,9.6);(215.10666,9.6);(225.09101,8.91);(225.09101,8.91);(225.09101,8.91);(225.09101,8.91);(243.10157,100.0);(243.10157,100.0);(243.10157,100.0);(243.10157,100.0);(243.10157,100.0);(243.10157,100.0);(243.10157,100.0);(243.10157,100.0);(243.10157,100.0);(243.10157,100.0)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(75.02293,19.73);(75.02293,19.73);(77.03858,64.74);(77.03858,64.74);(89.03858,8.39);(89.03858,8.39);(91.05423,19.88);(91.05423,19.88);(91.05423,19.88);(91.05423,19.88);(91.05423,19.88);(103.05423,45.67);(103.05423,45.67);(103.05423,45.67);(103.05423,45.67);(125.03858,49.9);(125.03858,49.9);(125.03858,49.9);(127.05423,51.78);(127.05423,51.78);(127.05423,51.78);(127.05423,51.78);(129.06988,100.0);(129.06988,100.0);(129.06988,100.0);(131.08553,11.11);(131.08553,11.11);(131.08553,11.11);(141.06988,40.79);(141.06988,40.79);(141.06988,40.79);(141.06988,40.79);(141.06988,40.79);(143.08553,15.8);(143.08553,15.8);(143.08553,15.8);(153.06988,24.82);(155.08553,16.56);(163.03897,6.61);(163.03897,6.61);(163.03897,6.61);(167.04914,6.21);(167.04914,6.21);(171.08044,7.39);(171.08044,7.39);(173.09609,6.2);(173.09609,6.2);(185.09609,9.62);(187.03897,6.53);(187.03897,6.53);(189.05462,9.61);(189.05462,9.61);(189.05462,9.61);(189.05462,9.61);(199.07536,9.96);(199.07536,9.96);(199.07536,9.96);(201.05462,6.16);(201.05462,6.16);(203.07027,6.0);(213.05462,8.64);(213.05462,8.64);(215.07027,6.61);(215.07027,6.61);(215.07027,6.61);(217.08592,11.64);(217.08592,11.64);(227.07027,32.29);(227.07027,32.29);(227.07027,32.29);(227.07027,32.29);(227.07027,32.29);(227.07027,32.29);(227.07027,32.29);(227.07027,32.29);(241.08592,6.88);(241.08592,6.88);(241.08592,6.88);(241.08592,6.88);(241.08592,6.88)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(241.08702,100.0);(241.08702,100.0);(241.08702,100.0);(241.08702,100.0);(241.08702,100.0);(241.08702,100.0);(241.08702,100.0);(241.08702,100.0);(241.08702,100.0);(241.08702,100.0)
Predicted LC-MS/MSNot AvailableNegativemediumView Spectrum(91.05532,5.48);(91.05532,5.48);(169.06589,5.76);(169.06589,5.76);(169.06589,5.76);(197.0608,5.53);(197.0608,5.53);(197.0608,5.53);(209.0608,44.02);(209.0608,44.02);(209.0608,44.02);(209.0608,44.02);(209.0608,44.02);(209.0608,44.02);(209.0608,44.02);(211.07645,9.27);(211.07645,9.27);(211.07645,9.27);(211.07645,9.27);(211.07645,9.27);(211.07645,9.27);(211.07645,9.27);(223.07645,5.64);(223.07645,5.64);(225.05572,100.0);(225.05572,100.0);(225.05572,100.0);(225.05572,100.0);(225.05572,100.0);(225.05572,100.0);(239.07137,25.39);(239.07137,25.39);(241.08702,65.74);(241.08702,65.74);(241.08702,65.74);(241.08702,65.74);(241.08702,65.74);(241.08702,65.74);(241.08702,65.74);(241.08702,65.74);(241.08702,65.74);(241.08702,65.74)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(41.00329,9.54);(77.03967,5.92);(127.05532,19.69);(155.05024,8.18);(167.05024,5.69);(167.05024,5.69);(169.06589,34.85);(169.06589,34.85);(169.06589,34.85);(171.08154,29.08);(171.08154,29.08);(197.0608,5.59);(197.0608,5.59);(197.0608,5.59);(211.07645,6.79);(211.07645,6.79);(211.07645,6.79);(211.07645,6.79);(211.07645,6.79);(211.07645,6.79);(211.07645,6.79);(225.05572,13.44);(225.05572,13.44);(225.05572,13.44);(225.05572,13.44);(225.05572,13.44);(225.05572,13.44);(239.07137,100.0);(239.07137,100.0)

Food Sources

No food source information available

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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