PhytoHub: Showing entry for Syringic acid

Syringic acid

Identification

PhytoHub ID

PHUB000313

Name

Syringic acid

Systematic Name

4-Hydroxy-3,5-dimethoxybenzoic acid

Synonyms

3,5-dimethoxy-4-hydroxybenzoic acid
4-Hydroxy-3,5-dimethoxybenzoic acid
Cedar acid

CAS Number

530-57-4

Average Mass

198.174

Monoisotopic Mass

198.052823422

Chemical Formula

C₉H₁₀O₅

IUPAC Name

4-hydroxy-3,5-dimethoxybenzoic acid

InChI Key

JMSVCTWVEWCHDZ-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)

SMILES

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

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 3.71e+00 g/l
LogS (ALOGPS): -1.73
LogP (ALOGPS): 1.55
Hydrogen Acceptors: 5
Hydrogen Donors: 2
Rotatable Bond Count: 3
Polar Surface Area: 75.99000000000001
Refractivity: 48.221500000000006
Polarizability: 18.7995958169114
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): -4.61219102745602
pKa (strongest acidic): 3.931934806367758
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: Hydroxybenzoic acids

Taxonomy as Metabolite

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

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
Malvidin-3-O-glucoside	Polyphenols	Flavonoids	Anthocyanins	Show Food Phytochemical

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Benzene and substituted derivatives
Super-class: Benzenoids
Sub-class: Benzoic acids and derivatives
Direct Parent Name: Gallic acid and derivatives
Alternative Parent Names: ["Alkyl aryl ethers", "Anisoles", "Benzoic acids", "Benzoyl derivatives", "Carboxylic acids", "Dimethoxybenzenes", "Hydrocarbon derivatives", "M-methoxybenzoic acids and derivatives", "Methoxyphenols", "Monocarboxylic acids and derivatives", "Organic oxides", "Phenoxy compounds"]
External Descriptor Annotations: ["benzoic acids", "dimethoxybenzene", "phenols"]
Substituent Names: ["Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "Benzoic acid", "Benzoyl", "Carboxylic acid", "Carboxylic acid derivative", "Dimethoxybenzene", "Ether", "Gallic acid or derivatives", "Hydrocarbon derivative", "M-dimethoxybenzene", "M-methoxybenzoic acid or derivatives", "Methoxybenzene", "Methoxyphenol", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol", "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	(44.99710422,1.178304199);(55.01783932,0.8667983856);(67.98927962,1.309200304);(70.00492882,1.326100037);(123.0440518,1.157256563);(126.0311413,0.7607804508);(127.0389659,0.7870660416);(137.0233167,1.356111205);(139.0389659,2.583437588);(149.0233167,0.8875922224);(151.0389659,1.372122128);(152.0467905,5.983255613);(153.0182308,0.7474769719);(153.0546151,6.613094378);(154.0624397,9.390012526);(155.0658532,0.8655363191);(165.0182308,2.550645655);(166.0260554,1.558986563);(167.03388,1.481556032);(168.0417046,2.715481574);(169.0495292,1.767923579);(170.0573538,1.827173911);(180.0417046,9.733204466);(181.0451064,1.006851764);(181.0495292,9.859577125);(182.0209695,2.637002683);(182.0529352,1.021403548);(183.0287941,4.745428256);(197.0444433,2.923552131);(198.0522679,17.19656189);(199.055681,1.790505895)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(57.03348852,1.075254307);(59.03115062,1.990882153);(71.03115062,1.066654469);(72.03897522,0.9093853439);(73.01041552,1.166099661);(73.04679982,13.88070555);(74.04796012,1.187719732);(75.02606472,1.989517413);(89.04171392,2.33412246);(143.0522772,1.048097255);(181.0495292,1.594469162);(209.0628405,1.009630773);(211.0784897,1.998222574);(223.0784897,1.023300403);(225.0941389,1.996045017);(237.0577546,0.9483953562);(241.089053,0.8702277879);(253.089053,4.428438834);(254.0914401,0.8370248941);(255.0683179,2.548851893);(268.0761425,0.9084196887);(269.06598,0.8682420194);(269.0839671,3.476461234);(270.0917917,1.644242184);(271.0996163,1.905648042);(297.0972784,1.55611324);(326.1000171,1.570566092);(327.1078417,9.024777601);(328.1097849,2.376300076);(329.1074935,0.9805595787);(342.1313155,1.238386673)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(44.99710422,1.280332713);(54.01001472,0.623382134);(67.98927962,1.126244859);(68.99710422,0.9217784112);(70.00492882,1.138362095);(71.01275342,1.076453659);(123.0440518,0.9061748853);(137.0233167,1.105450839);(139.0389659,2.061211057);(151.0389659,1.02231227);(152.0467905,5.143142453);(153.0546151,4.521524089);(154.0624397,7.840823779);(155.0658532,0.7227378806);(165.0182308,1.917752854);(166.0260554,1.524594115);(167.03388,1.27702961);(168.0417046,2.335347797);(169.0495292,1.517636025);(170.0573538,1.5684982);(180.0417046,8.687927463);(181.0451064,0.8987230388);(181.0495292,5.303469733);(182.0209695,2.26902572);(183.0287941,3.994537211);(197.0444433,2.509660536);(198.0522679,15.27477988);(199.055681,1.590409967)
LC-MS/MS	Quattro_QQQ	N/A	low	View Spectrum	(95.0,8.678);(123.0,22.501);(140.0,100.0);(155.0,94.893);(181.0,7.252);(199.0,25.265)
LC-MS/MS	Quattro_QQQ	N/A	med	View Spectrum	(65.0,23.961);(67.0,12.804);(77.0,89.626);(93.0,13.569);(95.0,27.114);(97.0,17.122);(110.0,9.108);(125.0,74.831);(140.0,100.0)
LC-MS/MS	Quattro_QQQ	N/A	high	View Spectrum	(39.0,14.008);(41.0,17.975);(51.0,28.956);(52.0,22.136);(53.0,12.825);(55.0,30.698);(65.0,75.522);(67.0,14.009);(68.0,9.855);(69.0,9.343);(77.0,100.0);(79.0,22.413);(80.0,19.675);(81.0,19.216);(93.0,12.019);(95.0,18.082);(96.0,12.187);(97.0,95.655);(107.0,20.024);(125.0,54.54);(140.0,13.96)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(59.2,0.003003003);(115.2,0.003003003);(128.8,0.003003003);(137.2,0.004004004);(138.1,0.004004004);(153.2,0.032032032);(165.1,0.002002002);(182.0,0.005005005);(197.3,1.0)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(58.7,0.004004004);(85.2,0.0510510511);(106.0,0.013013013);(115.1,0.026026026);(121.2,1.0);(123.1,0.016016016);(125.0,0.018018018);(138.2,0.4094094094);(153.0,0.8528528529);(166.7,0.044044044);(181.9,0.2622622623);(197.1,0.5045045045)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(58.8,0.01001001);(78.2,0.1801801802);(89.3,0.1411411411);(91.3,0.0710710711);(95.2,0.029029029);(105.8,0.2822822823);(120.9,1.0);(123.0,0.3043043043);(136.8,0.014014014);(138.2,0.2642642643);(152.6,0.039039039);(166.7,0.0800800801);(182.2,0.049049049);(196.7,0.014014014)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(59.3,0.025025025);(63.0,0.044044044);(78.1,1.0);(89.3,0.4824824825);(90.9,0.0980980981);(95.2,0.2902902903);(106.1,0.3153153153);(121.2,0.2562562563);(122.9,0.5815815816);(138.1,0.0790790791)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(38.9,0.0930930931);(51.0,0.1241241241);(62.0,0.0510510511);(62.7,0.0720720721);(77.9,1.0);(89.0,0.5875875876);(95.3,0.2992992993);(120.7,0.031031031)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(59.2,0.313761);(115.2,0.268938);(128.8,0.313761);(137.2,0.403407);(138.1,0.358584);(153.2,3.227252);(165.1,0.224115);(182.0,0.537875);(197.3,100.0)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(58.7,0.366972);(85.2,5.137615);(106.0,1.284404);(115.1,2.568807);(121.2,100.0);(123.1,1.651376);(125.0,1.834862);(138.2,40.917431);(153.0,85.321101);(166.7,4.40367);(181.9,26.238532);(197.1,50.458716)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(58.8,0.980392);(78.2,18.039216);(89.3,14.117647);(91.3,7.058824);(95.2,2.941176);(105.8,28.235294);(120.9,100.0);(123.0,30.392157);(136.8,1.372549);(138.2,26.470588);(152.6,3.921569);(166.7,8.039216);(182.2,4.901961);(196.7,1.372549)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(59.3,2.463054);(63.0,4.433498);(78.1,100.0);(89.3,48.275862);(90.9,9.852217);(95.2,29.064039);(106.1,31.527094);(121.2,25.615764);(122.9,58.128079);(138.1,7.881773)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(38.9,9.278351);(51.0,12.371134);(62.0,5.154639);(62.7,7.216495);(77.9,100.0);(89.0,58.762887);(95.3,29.896907);(120.7,3.092784)
LC-MS/MS	Linear Ion Trap	negative	Not Available	View Spectrum	(96.828445,1.252513);(98.839801,1.056424);(120.893214,2.993963);(137.933435,7.730254);(152.94615,64.613856);(168.942,1.65189);(181.954649,100.0)
LC-MS/MS	Linear Ion Trap	positive	Not Available	View Spectrum	(114.879348,0.390402);(120.912183,0.316999);(126.825355,0.458449);(127.899398,0.317932);(128.871358,0.248607);(129.916446,0.538944);(130.910975,0.264164);(138.750003,0.250062);(140.874381,0.381172);(142.907432,1.26213);(143.975974,0.459881);(152.886729,0.539933);(153.912479,0.660101);(154.839698,3.661977);(155.948824,1.089204);(156.932655,1.075952);(157.960186,0.686382);(165.874118,0.26731);(166.854982,17.272343);(167.833337,0.500221);(168.083337,0.414675);(168.844993,3.475072);(169.987747,2.158762);(170.954433,13.326617);(171.986408,1.471971);(172.839005,0.356654);(180.925488,45.296442);(181.948591,2.478585);(182.750004,0.22707);(183.083337,0.241412);(183.98682,3.600031);(184.838336,2.287682);(198.961556,7.283302);(199.833338,0.45419);(200.083338,0.530838)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(51.02403,5.44);(61.00805,4.02);(62.0177,3.61);(63.02468,3.47);(65.00451,1.86);(67.02061,4.17);(78.01346,69.26);(79.0196,1.98);(89.00521,27.27);(91.01894,8.82);(95.0164,57.32);(106.0086,21.16);(109.0325,1.76);(121.0329,88.92);(123.0115,100.0);(138.0361,27.4);(153.0581,5.42);(166.9998,24.46);(182.0237,14.54)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(51.02403,1.48);(63.02468,1.22);(78.01346,26.67);(89.00521,12.29);(91.01894,5.25);(95.0164,17.73);(106.0086,16.68);(121.0329,100.0);(123.0115,58.51);(138.0361,30.69);(153.0581,48.16);(166.9998,24.42);(181.0147,1.35);(182.0237,53.1);(197.0497,52.11)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(89.00184,2.8);(95.01209,3.9);(106.00516,3.3);(121.02879,88.5);(123.00932,7.1);(138.03231,14.4);(153.05527,100.0);(167.0019,4.1);(182.02115,26.9);(197.04381,33.7)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(41.04038,3.59);(43.01727,4.19);(50.00886,3.59);(51.02225,3.59);(52.02962,3.59);(55.01603,4.19);(59.05238,3.59);(64.03427,4.19);(65.03765,8.38);(66.04313,3.59);(67.05518,4.19);(74.09741,3.59);(77.0423,16.77);(80.02449,4.19);(82.04069,3.59);(92.10557,3.59);(93.03183,4.19);(94.04436,3.59);(95.05143,16.77);(97.03188,12.57);(107.01386,8.38);(108.02084,4.19);(109.06332,4.19);(110.03423,4.19);(111.04051,4.19);(113.01457,3.59);(118.07234,3.59);(120.02464,8.38);(122.07201,3.59);(123.04615,12.57);(125.02486,51.7);(127.20921,3.59);(135.07848,3.59);(137.01328,4.19);(138.02704,4.19);(139.05118,4.19);(140.04753,100.0);(140.5928,3.59);(141.57629,4.19);(142.20653,3.59);(147.20847,3.59);(148.01155,4.19);(153.05292,8.38);(154.07202,3.59);(155.07703,4.19);(157.1162,3.59);(163.07697,4.19);(181.04871,8.38);(184.08835,3.59);(184.86414,3.59);(199.12309,4.19)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(65.03272,1.9);(77.03186,7.5);(91.04704,1.5);(95.04185,19.9);(97.02234,1.8);(120.01477,1.2);(121.02054,1.8);(123.03749,22.3);(125.01571,4.6);(140.03989,100.0);(149.01466,2.4);(155.0632,51.1);(167.02269,2.0);(181.0438,6.5);(199.05314,8.6)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(39.01763,9.2);(41.03268,11.9);(51.01648,47.0);(52.0252,17.4);(52.99555,2.3);(55.01173,36.5);(64.02238,5.4);(65.03254,68.3);(66.03974,5.0);(67.04819,15.6);(68.01926,8.5);(77.0324,89.9);(79.01125,18.6);(80.01844,3.7);(81.02597,10.6);(82.03567,1.9);(85.02143,4.4);(92.01975,1.8);(93.02598,12.2);(95.04341,11.8);(96.01191,6.7);(97.02183,100.0);(107.00572,33.4);(108.01387,2.1);(113.01624,1.8);(120.0046,3.0);(122.99984,7.6);(125.01579,65.3);(137.01552,1.4);(140.0385,10.9)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(52.02438,3.2);(65.03253,9.7);(66.03903,1.8);(67.0492,6.3);(77.03224,45.8);(85.02155,1.5);(93.0263,5.8);(95.04271,26.4);(97.02212,2.4);(105.02775,1.5);(107.00847,1.2);(108.01562,1.4);(109.02278,2.3);(110.02924,4.6);(121.02147,3.0);(123.03582,2.5);(125.01576,31.0);(139.03086,1.2);(140.03987,100.0);(148.0099,1.3);(155.0621,2.9);(181.04159,5.8)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(39.02303,27.8);(41.00281,17.5);(50.01395,9.9);(51.02385,3.8);(61.00585,9.1);(62.01433,2.6);(63.0233,16.8);(65.24496,2.9);(67.019,13.8);(68.99746,7.3);(78.01029,100.0);(89.00247,53.6);(91.01828,17.4);(95.01542,17.6);(106.00727,11.5);(121.02911,5.4);(123.00811,23.7);(123.54098,1.3)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(55.01605,1.1);(65.03769,1.4);(67.0532,1.6);(77.03769,9.6);(79.05294,1.2);(95.04862,16.0);(121.02856,1.6);(123.04303,17.0);(125.02262,2.8);(139.03721,1.5);(140.04614,100.0);(155.06967,38.0);(167.03282,6.1);(181.04918,4.2);(199.05995,6.5)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(67.02125,1.86);(78.01004,2.51);(89.00316,1.8);(95.01472,57.33);(106.00546,2.68);(109.02803,2.57);(121.02845,11.57);(123.01131,100.0);(137.02361,1.57);(138.03255,23.36);(153.05467,6.5);(167.00291,64.24);(181.01318,2.67);(182.02861,47.38);(197.04486,5.23)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(39.02434,2.4);(78.01047,19.0);(89.00271,2.9);(91.0179,1.2);(95.01235,4.1);(106.00514,21.2);(109.02858,1.3);(121.02878,100.0);(123.00781,22.2);(138.0317,20.1);(153.05419,3.8);(166.99705,15.9);(182.023,3.9)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(41.00476,18.55);(49.008,13.0);(50.01338,4.25);(51.02649,15.28);(61.00805,31.46);(62.01498,6.43);(63.02742,10.0);(65.00451,11.68);(67.02061,22.37);(78.01346,74.9);(79.0196,3.29);(89.00521,44.04);(91.01894,1.0);(95.0164,100.0);(106.0086,5.91);(116.9482,1.92);(123.0115,32.3);(135.9316,1.29);(138.032,1.2)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(55.01674,1.2);(65.0384,8.6);(67.05305,5.6);(77.03789,38.3);(92.02411,1.8);(93.03279,4.4);(95.04801,27.2);(97.02814,2.6);(109.02729,1.8);(110.03587,3.7);(111.04264,1.6);(120.01944,2.4);(121.02831,2.3);(123.04121,3.4);(125.02251,25.2);(137.02177,1.9);(140.04627,100.0);(155.07157,1.2);(181.04884,8.6)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(39.02215,6.2);(40.02915,1.6);(41.03764,10.2);(43.01575,3.2);(51.02191,69.2);(52.02925,24.1);(53.03767,5.6);(55.01641,20.9);(57.03237,2.1);(63.02219,4.6);(65.03804,81.2);(67.05395,6.7);(68.02557,5.8);(69.03227,7.5);(71.06027,2.1);(77.03808,85.3);(79.01623,14.0);(80.02496,4.3);(81.03249,11.1);(82.0405,2.6);(85.02702,1.4);(91.0181,1.1);(92.02327,3.6);(93.03222,11.5);(95.04987,13.7);(96.01821,3.1);(97.0278,100.0);(107.01118,16.0);(108.018,4.3);(109.02928,5.3);(110.03373,4.2);(111.04226,5.7);(120.0231,2.0);(121.02814,3.7);(123.00797,3.8);(124.0125,1.5);(125.02257,72.1);(128.05918,1.6);(140.04506,3.5)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(41.00476,6.48);(49.00559,1.44);(51.02403,8.92);(61.00805,10.56);(62.0177,6.52);(63.02468,9.45);(67.02061,15.64);(78.01346,94.08);(79.0196,4.57);(89.00521,48.72);(91.01894,9.17);(95.0164,100.0);(98.94865,1.44);(106.0086,20.74);(109.0289,1.98);(121.0329,20.7);(123.0115,77.99);(138.032,6.14);(167.0042,4.61)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(43.01838972,0.001748502);(44.99765427,0.0131594405);(57.03403978,0.0508664219);(59.04968984,0.0103021139);(71.01330434,0.0011931036);(73.0289544,0.1958999367);(75.04460446,0.0002189657);(81.03403978,0.0032893363);(83.04968984,0.0006277705);(97.0289544,0.0080356596);(111.008219,0.0040428662);(125.023869,0.0231116481);(125.0602545,0.0253195876);(127.0395191,0.0345361221);(139.0395191,0.1675042287);(141.0187836,0.1386921898);(143.0344337,0.0333616512);(151.0395191,0.2147920673);(153.0187836,0.0233049378);(155.0708192,3.257006294);(169.0500838,0.6330964138);(181.0500838,22.85568271);(183.0293483,0.3823355117);(199.0606485,71.92187252)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(43.01838972,0.0093593397);(44.99765427,0.0380505823);(57.03403978,0.1576290551);(59.04968984,0.1447263054);(71.01330434,0.0362640116);(73.0289544,0.3398848718);(75.04460446,0.0873189165);(81.03403978,0.1200924882);(83.04968984,0.0313881923);(97.0289544,0.0654547594);(111.008219,0.0153943016);(125.023869,0.0774887142);(125.0602545,1.780410662);(127.0395191,0.3318902072);(139.0395191,2.039640895);(141.0187836,0.1742952414);(143.0344337,0.0503144874);(151.0395191,4.473247907);(153.0187836,0.1431220054);(155.0708192,7.941867756);(169.0500838,8.619582466);(181.0500838,37.90589966);(183.0293483,0.6043850999);(199.0606485,34.81229207)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(43.01838972,0.504626396);(44.99765427,0.2870845033);(57.03403978,1.404116549);(59.04968984,0.3181474991);(71.01330434,1.462747718);(73.0289544,0.6582429906);(75.04460446,0.0278038084);(81.03403978,8.896532894);(83.04968984,3.08575949);(97.0289544,3.709112628);(111.008219,0.7172318802);(125.023869,2.404726618);(125.0602545,2.737729073);(127.0395191,4.94439509);(139.0395191,20.25607761);(141.0187836,1.575393829);(143.0344337,0.4080177592);(151.0395191,9.509486882);(153.0187836,4.322635563);(155.0708192,7.478247839);(169.0500838,2.498283006);(181.0500838,14.34805616);(183.0293483,4.862222172);(199.0606485,3.583322045)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(15.0234751,0.0521770565);(29.00273965,0.0012677102);(41.00273965,0.0011863096);(44.99765427,0.0000403074);(55.01838972,0.0876782859);(57.03403978,0.0577542586);(68.99765427,0.0005740791);(71.01330434,0.0130579397);(79.01838972,0.0297842287);(81.03403978,0.0267018429);(95.01330434,0.0118954651);(97.0289544,0.0092989171);(108.9925689,0.0001239221);(111.008219,0.0000570582);(123.008219,0.0011711789);(123.0446045,0.2184475393);(124.9874835,0.0001815733);(125.023869,0.1242093489);(137.023869,2.590991021);(139.0031336,0.00312405);(141.0187836,0.015367866);(149.023869,0.023217135);(151.0031336,0.0216462217);(153.0551691,25.403661);(167.0344337,0.3509650139);(179.0344337,1.569626928);(181.0136983,0.7263067338);(197.0449984,68.65948701)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(15.0234751,0.1027915082);(29.00273965,0.0526298535);(41.00273965,0.0047974518);(44.99765427,0.0028501104);(55.01838972,0.2943191704);(57.03403978,0.0589915338);(68.99765427,0.0593982595);(71.01330434,0.025587693);(79.01838972,0.3023444412);(81.03403978,1.282509284);(95.01330434,0.5869617133);(97.0289544,2.848891747);(108.9925689,0.1111779601);(111.008219,0.0608560726);(123.008219,0.1630006506);(123.0446045,2.809699788);(124.9874835,0.1092068009);(125.023869,1.884537513);(137.023869,15.98508626);(139.0031336,1.5106934);(141.0187836,0.7933094705);(149.023869,0.1407398854);(151.0031336,0.6160764177);(153.0551691,31.10936301);(167.0344337,1.790197022);(179.0344337,1.697301179);(181.0136983,5.091545925);(197.0449984,30.50513589)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(15.0234751,0.2026130421);(29.00273965,0.2321700142);(41.00273965,0.4991710681);(44.99765427,1.1275357);(55.01838972,2.627276337);(57.03403978,0.221224451);(68.99765427,1.944884797);(71.01330434,0.6477418259);(79.01838972,6.620034023);(81.03403978,6.083325315);(95.01330434,2.709056935);(97.0289544,0.9338173988);(108.9925689,0.9101580766);(111.008219,0.4670195296);(123.008219,0.7301879297);(123.0446045,5.317990846);(124.9874835,1.382158172);(125.023869,6.441448843);(137.023869,25.54469152);(139.0031336,0.8748558495);(141.0187836,0.4522159979);(149.023869,1.798377632);(151.0031336,9.699104736);(153.0551691,5.590163225);(167.0344337,3.541639907);(179.0344337,2.809444884);(181.0136983,8.631019092);(197.0449984,1.960672847)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(123.04406,38.29);(123.04406,38.29);(155.07027,30.28);(155.07027,30.28);(155.07027,30.28);(155.07027,30.28);(167.03389,26.98);(167.03389,26.98);(167.03389,26.98);(167.03389,26.98);(167.03389,26.98);(181.04954,37.96);(181.04954,37.96);(181.04954,37.96);(181.04954,37.96);(199.0601,100.0);(199.0601,100.0);(199.0601,100.0);(199.0601,100.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(73.02841,15.66);(73.02841,15.66);(79.01784,12.16);(81.03349,45.04);(83.04914,16.6);(85.02841,11.69);(85.02841,11.69);(85.02841,11.69);(95.01276,18.15);(95.01276,18.15);(95.01276,18.15);(97.02841,28.39);(97.02841,28.39);(97.02841,28.39);(123.04406,19.4);(123.04406,19.4);(125.02332,19.61);(125.02332,19.61);(125.02332,19.61);(127.03897,56.81);(127.03897,56.81);(129.05462,24.0);(129.05462,24.0);(139.03897,26.64);(139.03897,26.64);(153.05462,43.06);(153.05462,43.06);(153.05462,43.06);(153.05462,43.06);(153.05462,43.06);(155.07027,18.4);(155.07027,18.4);(155.07027,18.4);(155.07027,18.4);(171.06519,21.89);(171.06519,21.89);(181.04954,21.32);(181.04954,21.32);(181.04954,21.32);(181.04954,21.32);(199.0601,100.0);(199.0601,100.0);(199.0601,100.0);(199.0601,100.0)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(43.01784,23.68);(53.00219,15.26);(55.01784,46.39);(57.03349,39.66);(68.99711,15.35);(69.03349,100.0);(71.01276,41.7);(71.01276,41.7);(71.01276,41.7);(73.02841,40.93);(73.02841,40.93);(75.04406,26.03);(75.04406,26.03);(79.01784,55.83);(81.03349,77.18);(83.01276,32.12);(85.02841,29.01);(85.02841,29.01);(85.02841,29.01);(95.01276,23.28);(95.01276,23.28);(95.01276,23.28);(97.02841,55.78);(97.02841,55.78);(97.02841,55.78);(109.02841,15.07);(109.02841,15.07);(111.04406,16.05);(111.04406,16.05);(113.02332,21.87);(113.02332,21.87);(113.02332,21.87);(127.03897,33.26);(127.03897,33.26);(139.03897,13.52);(139.03897,13.52);(153.05462,18.09);(153.05462,18.09);(153.05462,18.09);(153.05462,18.09);(153.05462,18.09);(181.04954,14.11);(181.04954,14.11);(181.04954,14.11);(181.04954,14.11)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(71.01385,8.25);(71.01385,8.25);(125.02442,19.25);(125.02442,19.25);(125.02442,19.25);(127.04007,8.68);(137.02442,36.63);(137.02442,36.63);(143.03498,13.36);(153.05572,56.66);(153.05572,56.66);(153.05572,56.66);(153.05572,56.66);(197.04555,100.0);(197.04555,100.0);(197.04555,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(53.00329,14.97);(55.01894,22.46);(55.01894,22.46);(68.9982,18.91);(71.01385,20.8);(71.01385,20.8);(73.0295,13.32);(73.0295,13.32);(81.03459,46.44);(97.0295,29.17);(111.00877,40.51);(111.00877,40.51);(123.04515,32.29);(123.04515,32.29);(125.02442,24.02);(125.02442,24.02);(125.02442,24.02);(127.04007,28.91);(137.02442,100.0);(137.02442,100.0);(139.00368,38.89);(141.01933,20.84);(151.00368,23.31);(167.03498,24.64);(167.03498,24.64);(167.03498,24.64);(167.03498,24.64);(167.03498,24.64);(197.04555,65.52);(197.04555,65.52);(197.04555,65.52)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00329,42.02);(55.01894,36.02);(55.01894,36.02);(57.03459,11.59);(59.05024,13.44);(69.03459,100.0);(81.03459,15.04);(95.01385,28.32);(95.01385,28.32);(95.01385,28.32);(97.0295,42.06)

Food Sources

Name	Group
Apple	Fruit, Pomes	Publications	Show
Date	Fruit, Other fruits	Publications	Show
Olive, black	Fruit, Drupes	Publications	Show
Olive, green	Fruit, Drupes	Publications	Show
Whisky	Beverages, Alcoholic	Publications	Show

Food Sources of its Food Phytochemical(s)

Food Phytochemical	Food Source	Food Source Group
Malvidin-3-O-glucoside	Blueberry	Fruit, Berries	Publications	Show
Malvidin-3-O-glucoside	Grapes	Fruit, Berries		Show
Malvidin-3-O-glucoside	Red raspberry	Fruit, Berries		Show
Malvidin-3-O-glucoside	Red wine	Beverages, Alcoholic		Show
Malvidin-3-O-glucoside	White wine	Beverages, Alcoholic		Show

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

	Food Phytochemical		Metabolite	Species	Biofluids	Origin	TMax	CMax	Urinary Excretion	Formula	Monoisotopic mass
	Malvidin-3-O-glucoside		Syringic acid	in vitro (human)	Not Available	gut microbiota metabolite	Not Available	Not Available	Not Available	C₉H₁₀O₅	198.052823422		Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for Syringic acid