PhytoHub: Showing entry for Syringaldehyde

Syringaldehyde

Identification

PhytoHub ID

PHUB000644

Name

Syringaldehyde

Systematic Name

Not Available

Synonyms

3,5-Dimethoxy-4-hydroxybenzoic aldehyde

CAS Number

134-96-3

Average Mass

182.175

Monoisotopic Mass

182.057908802

Chemical Formula

C₉H₁₀O₄

IUPAC Name

4-hydroxy-3,5-dimethoxybenzaldehyde

InChI Key

KCDXJAYRVLXPFO-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3

SMILES

COC1=CC(C=O)=CC(OC)=C1O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 3.68e+00 g/l
LogS (ALOGPS): -1.69
LogP (ALOGPS): 1.33
Hydrogen Acceptors: 4
Hydrogen Donors: 1
Rotatable Bond Count: 3
Polar Surface Area: 55.760000000000005
Refractivity: 47.54930000000001
Polarizability: 17.813456120513102
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): -4.6076316073321335
pKa (strongest acidic): 7.243570534496414
Number of Rings: 1
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: Yes
Veber's Rule: No
MDDR-like Rule: No

Taxonomy as Food Phytochemical

Family: Polyphenols
Class: Phenolic acids
Sub-class: Miscellaneous phenolic acids

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Phenols
Super-class: Benzenoids
Sub-class: Methoxyphenols
Direct Parent Name: Methoxyphenols
Alternative Parent Names: ["Alkyl aryl ethers", "Anisoles", "Benzoyl derivatives", "Dimethoxybenzenes", "Hydrocarbon derivatives", "Hydroxybenzaldehydes", "Organic oxides", "Phenoxy compounds"]
External Descriptor Annotations: ["dimethoxybenzene", "hydroxybenzaldehyde"]
Substituent Names: ["Aldehyde", "Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "Aryl-aldehyde", "Benzaldehyde", "Benzoyl", "Dimethoxybenzene", "Ether", "Hydrocarbon derivative", "Hydroxybenzaldehyde", "M-dimethoxybenzene", "Methoxybenzene", "Methoxyphenol", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol ether", "Phenoxy compound"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(51.99436552,1.956514454);(53.00219012,1.158788631);(54.01001472,1.91501905);(55.01783932,1.608901012);(56.02566392,0.7607985944);(57.03348852,0.7262117514);(95.01275342,0.7248552644);(108.020578,1.152231331);(109.0284026,0.7549683514);(110.0362272,1.062536915);(111.0440518,1.039660045);(123.0440518,0.639232361);(137.0233167,1.935698195);(138.0311413,0.6336956898);(139.0389659,2.851545981);(150.0311413,3.409479018);(151.0389659,2.691133152);(152.0467905,9.376071873);(153.0501947,0.8614380781);(153.0546151,7.630543493);(154.0580239,0.7022102752);(154.0624397,9.048293265);(155.0658532,0.8340379126);(164.0467905,3.337708216);(165.0546151,2.397359094);(166.0260554,3.483975934);(167.03388,5.929846617);(180.0417046,0.6993232804);(181.0495292,3.597083071);(182.0573538,24.53541072);(183.0607639,2.54542837)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(51.99436552,1.579085816);(53.00219012,1.090531345);(54.01001472,1.759784478);(55.01783932,1.508263289);(108.020578,0.8543905945);(111.0440518,0.7684341808);(123.0440518,0.8474916978);(137.0233167,1.221612686);(139.0389659,2.720282872);(150.0311413,2.026164724);(151.0389659,1.816298401);(152.0467905,7.548740818);(153.0546151,5.817560323);(154.0624397,7.656817649);(164.0467905,3.067148137);(165.0546151,2.20302525);(166.0260554,3.496073065);(167.03388,5.755105559);(181.0495292,3.305497642);(182.0573538,23.19872836);(183.0607639,2.406754139)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(53.00219012,0.9320452729);(54.01001472,0.9188891231);(55.01783932,1.628036444);(57.03348852,1.283289686);(71.03115062,1.116233234);(73.04679982,11.82928158);(74.04796012,1.012187103);(75.02606472,0.9870983781);(75.06244902,0.839931249);(89.04171392,1.381536075);(91.05736312,1.022180798);(109.0284026,1.00168161);(111.0440518,1.463266324);(113.059701,0.9772648678);(153.0546151,2.531460661);(180.0417046,0.9583840722);(181.0495292,2.900893122);(182.0573538,3.554114459);(183.0651784,1.869726661);(209.0628405,3.566129828);(211.0784897,3.291130161);(223.0421054,0.9670079272);(223.0784897,0.8472163686);(224.0863143,1.519150346);(225.0941389,1.491866246);(226.1019635,1.49785722);(238.0655792,1.717648804);(239.0734038,10.38594075);(240.0757232,1.843684355);(253.089053,1.04610281);(254.0968776,3.955231979)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(53.00219012,0.9825140904);(55.01783932,1.626624792);(55.05422362,1.24505);(57.03348852,1.447152679);(57.06987282,2.606608337);(59.03115062,2.019379381);(59.08552202,0.8861834465);(73.01041552,1.165904225);(75.02606472,1.986711833);(87.02606472,1.278563235);(109.0284026,1.065068371);(111.0440518,1.793566331);(113.059701,1.10513153);(143.0522772,1.178257266);(153.0546151,2.203290285);(181.0495292,1.736274601);(182.0573538,2.214931825);(183.0651784,1.384856982);(185.0628405,1.077865458);(209.0628405,3.567643232);(211.0784897,4.250859067);(213.0941389,1.161947176);(223.0421054,1.273017018);(225.0577546,4.042926673);(238.0655792,1.806721838);(239.0734038,8.251582265);(240.0757232,1.464798759);(240.0812284,3.359930575);(241.089053,2.990881343);(280.1125268,0.909105183);(281.1203514,3.795054765)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(41.04,1.4);(55.021,6.21);(65.04,33.13);(67.055,17.72);(77.041,100.0);(80.028,4.1);(93.037,4.1);(95.054,55.06);(97.034,8.61);(105.048,4.8);(123.044,2.1);(125.026,21.12);(140.052,13.91)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(55.021,2.9);(65.04,4.2);(67.056,10.91);(77.041,56.56);(93.037,1.6);(95.054,100.0);(105.05,3.3);(123.047,44.24);(125.026,5.11);(140.052,40.64);(155.075,2.9);(182.06,2.9)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(39.024,4.6);(41.04,8.51);(51.026,11.31);(52.034,13.01);(55.02,9.61);(65.04,67.67);(66.045,2.9);(67.056,15.52);(69.036,2.3);(77.042,100.0);(79.02,3.0);(80.029,11.31);(95.054,27.83);(97.034,29.33);(105.048,3.5);(107.016,4.7);(125.026,15.62)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(77.042,2.5);(95.053,13.91);(123.047,100.0);(140.05,15.92);(155.073,95.1);(182.061,1.2);(183.072,77.98)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(55.021,3.07);(65.04,4.33);(67.056,11.08);(77.041,56.68);(93.037,1.74);(95.054,100.0);(105.05,3.49);(123.047,44.3);(125.026,5.29);(140.052,40.74);(155.075,3.0);(182.06,3.05)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(77.042,2.62);(95.053,14.1);(123.047,100.0);(140.05,16.05);(155.073,95.12);(182.061,1.38);(183.072,78.08)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(41.04,1.56);(55.021,6.33);(65.04,33.23);(67.055,17.84);(77.041,100.0);(80.028,4.21);(93.037,4.22);(95.054,55.15);(97.034,8.75);(105.048,4.96);(123.044,2.24);(125.026,21.21);(140.052,14.08)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(39.024,4.8);(41.04,8.65);(51.026,11.42);(52.034,13.16);(55.02,9.75);(65.04,67.73);(66.045,3.04);(67.056,15.7);(69.036,2.48);(77.042,100.0);(79.02,3.18);(80.029,11.45);(95.054,27.91);(97.034,29.5);(105.048,3.62);(107.016,4.87);(125.026,15.75)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(77.042,0.02502503);(95.053,0.13913914);(123.047,1.0);(140.05,0.15915916);(155.073,0.95095095);(182.061,0.01201201);(183.072,0.77977978)
LC-MS/MS	LC-ESI-QTOF	Positive	medium	View Spectrum	(55.021,0.02902903);(65.04,0.04204204);(67.056,0.10910911);(77.041,0.56556557);(93.037,0.01601602);(95.054,1.0);(105.05,0.03303303);(123.047,0.44244244);(125.026,0.05105105);(140.052,0.40640641);(155.075,0.02902903);(182.06,0.02902903)
LC-MS/MS	LC-ESI-QTOF	Positive	medium	View Spectrum	(55.021,0.06206206);(65.04,0.33133133);(67.055,0.17717718);(77.041,1.0);(80.028,0.04104104);(93.037,0.04104104);(95.054,0.55055055);(97.034,0.08608609);(105.048,0.04804805);(123.044,0.02102102);(125.026,0.21121121);(140.052,0.13913914)
LC-MS/MS	LC-ESI-QTOF	Positive	high	View Spectrum	(51.026,0.11311311);(52.034,0.13013013);(55.02,0.0960961);(65.04,0.67667668);(66.045,0.02902903);(67.056,0.15515516);(69.036,0.02302302);(77.042,1.0);(79.02,0.03003003);(80.029,0.11311311);(95.054,0.27827828);(97.034,0.29329329);(105.048,0.03503504);(107.016,0.04704705);(125.026,0.15615616)
LC-MS/MS	LC-ESI-QTOF	Positive	high	View Spectrum	(65.0416,0.10610611);(67.0571,0.08408408);(77.0406,0.77977978);(79.0206,0.01401401);(80.0284,0.03903904);(93.0355,0.06106106);(95.0504,0.89489489);(96.9401,0.02202202);(97.03,0.07207207);(97.9451,0.01701702);(97.9704,0.11911912);(99.5116,0.01801802);(99.9731,0.01101101);(100.5083,0.01101101);(107.0159,0.01201201);(110.0361,0.01601602);(111.0447,0.01201201);(114.9513,0.01801802);(123.045,1.0);(125.0241,0.15715716);(137.968,0.02402402);(140.0477,0.42142142);(141.9553,0.03903904);(155.0713,0.41841842);(183.0657,0.26826827)
LC-MS/MS	LC-ESI-QTOF	Negative	high	View Spectrum	(123.0081,0.42542543);(151.0027,0.97997998);(166.0263,1.0);(181.0501,0.37337337)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(77.042,0.026);(95.053,0.141);(123.047,1.0);(140.05,0.16);(155.073,0.951);(182.061,0.014);(183.072,0.781)
LC-MS/MS	LC-ESI-QTOF	Positive	medium	View Spectrum	(55.021,0.031);(65.04,0.043);(67.056,0.111);(77.041,0.567);(93.037,0.017);(95.054,1.0);(105.05,0.035);(123.047,0.443);(125.026,0.053);(140.052,0.407);(155.075,0.03);(182.06,0.031)
LC-MS/MS	LC-ESI-QTOF	Positive	medium	View Spectrum	(55.021,0.063);(65.04,0.332);(67.055,0.178);(77.041,1.0);(80.028,0.042);(93.037,0.042);(95.054,0.551);(97.034,0.088);(105.048,0.05);(123.044,0.022);(125.026,0.212);(140.052,0.141)
LC-MS/MS	LC-ESI-QTOF	Positive	high	View Spectrum	(51.026,0.114);(52.034,0.132);(55.02,0.097);(65.04,0.677);(66.045,0.03);(67.056,0.157);(69.036,0.025);(77.042,1.0);(79.02,0.032);(80.029,0.115);(95.054,0.279);(97.034,0.295);(105.048,0.036);(107.016,0.049);(125.026,0.157)
LC-MS/MS	LC-ESI-QTOF	Negative	high	View Spectrum	(123.008,0.425);(151.003,0.98);(166.026,1.0);(181.05,0.374)
LC-MS/MS	LC-ESI-QTOF	Positive	high	View Spectrum	(65.042,0.107);(67.057,0.084);(77.041,0.78);(79.021,0.014);(80.028,0.039);(93.036,0.061);(95.05,0.895);(96.94,0.022);(97.03,0.072);(97.945,0.017);(97.97,0.119);(99.512,0.018);(99.973,0.011);(100.508,0.011);(107.016,0.012);(110.036,0.016);(111.045,0.012);(114.951,0.018);(123.045,1.0);(125.024,0.157);(137.968,0.024);(140.048,0.422);(141.955,0.039);(155.071,0.418);(183.066,0.268)
LC-MS/MS	ESI- LC-Q-TOF/MS	Positive	low	View Spectrum	(65.0416,0.106);(67.0571,0.083);(77.0406,0.779);(79.0206,0.014);(80.0284,0.038);(93.0355,0.061);(95.0504,0.894);(96.9401,0.021);(97.03,0.071);(97.9451,0.016);(97.9704,0.118);(99.5116,0.018);(99.9731,0.01);(100.5083,0.011);(107.0159,0.011);(110.0361,0.015);(111.0447,0.011);(114.9513,0.017);(123.045,0.999);(125.0241,0.157);(137.968,0.024);(140.0477,0.421);(141.9553,0.039);(155.0713,0.417);(183.0657,0.267)
LC-MS/MS	ESI- LC-Q-TOF/MS	Negative	low	View Spectrum	(123.0081,0.424);(151.0027,0.979);(166.0263,0.999);(181.0501,0.373)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(27.0234751,0.0002998898);(33.03403978,0.0492449025);(43.01838972,0.0020199226);(55.01838972,0.0016078573);(57.03403978,0.0588581405);(59.04968984,0.0127490965);(67.01838972,0.0038154651);(73.0289544,0.2425744432);(80.99765427,0.0001477345);(81.03403978,0.0014817462);(92.99765427,0.0019033049);(95.01330434,0.0069308638);(97.0289544,0.0693962839);(111.008219,0.0001595368);(111.0446045,0.0471866776);(121.0289544,0.0343052031);(123.0446045,0.0131205118);(125.023869,0.1797218524);(127.0395191,0.0534754389);(135.0446045,0.0047765993);(137.023869,0.0349685749);(151.0395191,1.811459027);(153.0551691,0.898368625);(167.0344337,0.4875800797);(183.0657338,95.98384822)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(27.0234751,0.0002232933);(33.03403978,0.0651407631);(43.01838972,0.0125965627);(55.01838972,0.1069727197);(57.03403978,2.176104726);(59.04968984,0.2197847895);(67.01838972,0.0328679896);(73.0289544,0.5177739549);(80.99765427,0.0019523152);(81.03403978,0.0320540693);(92.99765427,0.0254340952);(95.01330434,0.0403057584);(97.0289544,1.123557369);(111.008219,0.0007446874);(111.0446045,0.6051290584);(121.0289544,1.232568952);(123.0446045,1.67298549);(125.023869,0.3236613275);(127.0395191,0.1013975982);(135.0446045,0.0266802954);(137.023869,0.2386102768);(151.0395191,12.99401608);(153.0551691,14.36779875);(167.0344337,1.022750995);(183.0657338,63.05888808)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(27.0234751,0.1743876892);(33.03403978,0.4571861061);(43.01838972,0.6967930969);(55.01838972,3.588284275);(57.03403978,2.105392051);(59.04968984,0.465928264);(67.01838972,1.356987218);(73.0289544,1.006233694);(80.99765427,0.9713507344);(81.03403978,10.73755561);(92.99765427,1.170435034);(95.01330434,3.087724976);(97.0289544,2.52584409);(111.008219,0.436999055);(111.0446045,12.07899902);(121.0289544,8.194801811);(123.0446045,1.981665632);(125.023869,5.621669043);(127.0395191,0.7410688787);(135.0446045,0.8156957566);(137.023869,9.546713744);(151.0395191,10.00385991);(153.0551691,4.791965026);(167.0344337,10.61036906);(183.0657338,6.832090219)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(15.0234751,0.066866953);(29.00273965,0.0017743678);(31.01838972,0.2964818195);(41.00273965,0.0016386093);(53.00273965,0.0015108169);(55.01838972,0.116514135);(57.03403978,0.0741309329);(65.00273965,0.0657430786);(71.01330434,0.0167683242);(79.01838972,0.0015704818);(85.0289544,0.0171264562);(92.99765427,0.0004666497);(95.01330434,0.9964179837);(97.0289544,0.0001364281);(108.9925689,0.0002459799);(109.0289544,0.1635573565);(119.0133043,0.0066103044);(121.0289544,0.0154274219);(123.008219,0.0040214991);(125.023869,0.0214146062);(133.0289544,0.0028720618);(135.008219,0.0335653258);(149.023869,0.4650772723);(151.0395191,0.5008024092);(165.0187836,0.9968806916);(181.0500838,96.13237803)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(15.0234751,0.1772347216);(29.00273965,0.0980830428);(31.01838972,0.3217675013);(41.00273965,0.0244565371);(53.00273965,0.1833576678);(55.01838972,0.7071667783);(57.03403978,0.1029099128);(65.00273965,0.1517587791);(71.01330434,0.0458955753);(79.01838972,0.1431778958);(85.0289544,1.20664295);(92.99765427,0.2495669208);(95.01330434,0.7968460561);(97.0289544,0.0041896202);(108.9925689,0.2370363377);(109.0289544,3.940830927);(119.0133043,0.2860969233);(121.0289544,0.5984206403);(123.008219,2.671005549);(125.023869,1.618074868);(133.0289544,0.0200078451);(135.008219,1.362228655);(149.023869,3.589267035);(151.0395191,3.73790473);(165.0187836,11.36190885);(181.0500838,66.36416368)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(15.0234751,0.2369555062);(29.00273965,0.8488294294);(31.01838972,0.7029509986);(41.00273965,0.8162693868);(53.00273965,7.375574361);(55.01838972,4.530743283);(57.03403978,0.2691816309);(65.00273965,7.939984975);(71.01330434,0.8148220319);(79.01838972,3.325219379);(85.0289544,0.5675882166);(92.99765427,2.077751024);(95.01330434,8.471081932);(97.0289544,0.2679573788);(108.9925689,2.340044106);(109.0289544,10.14938052);(119.0133043,3.581409521);(121.0289544,2.947618156);(123.008219,1.311266638);(125.023869,0.5929531179);(133.0289544,0.2428294253);(135.008219,15.47706049);(149.023869,4.250700436);(151.0395191,4.364717271);(165.0187836,13.91068805);(181.0500838,2.586422736)

Food Sources

	Name	Group
	Whisky	Beverages, Alcoholic	Publications	Show

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 Syringaldehyde