PhytoHub: Showing entry for Methyl p-Coumaric acid

Methyl p-Coumaric acid

Identification

PhytoHub ID

PHUB001887

Name

Methyl p-Coumaric acid

Systematic Name

Not Available

Synonyms

Methyl 4-hydroxycinnamate
Methyl p-Coumarate
p-Hydroxycinnamic acid methyl ester
trans-p-Coumaric Acid Methyl Ester

CAS Number

3943-97-3

Average Mass

178.187

Monoisotopic Mass

178.062994182

Chemical Formula

C₁₀H₁₀O₃

IUPAC Name

methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

InChI Key

NITWSHWHQAQBAW-QPJJXVBHSA-N

InChI Identifier

InChI=1S/C10H10O3/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-7,11H,1H3/b7-4+

SMILES

COC(=O)\C=C\C1=CC=C(O)C=C1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 9.78e-01 g/l
LogS (ALOGPS): -2.26
LogP (ALOGPS): 2.42
Hydrogen Acceptors: 2
Hydrogen Donors: 1
Rotatable Bond Count: 3
Polar Surface Area: 46.53
Refractivity: 49.80990000000001
Polarizability: 18.613908279901587
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -5.954730133757687
pKa (strongest acidic): 9.398704446238039
Number of Rings: 1
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: Yes
Veber's Rule: No
MDDR-like Rule: No

External Links

No external links

Taxonomy as Food Phytochemical

Family: Polyphenols
Class: Phenolic acids
Sub-class: Hydroxycinnamic acids

Taxonomy as Metabolite

Metabolite Family: (Poly)phenol metabolites
Metabolite Class: Phenolic acid metabolites
Metabolite Sub-class: Cinnamic acids

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Cinnamic acids and derivatives
Super-class: Phenylpropanoids and polyketides
Sub-class: Hydroxycinnamic acids and derivatives
Direct Parent Name: Coumaric acid esters
Alternative Parent Names: ["1-hydroxy-2-unsubstituted benzenoids", "Carbonyl compounds", "Cinnamic acid esters", "Coumaric acids and derivatives", "Enoate esters", "Fatty acid esters", "Hydrocarbon derivatives", "Methyl esters", "Monocarboxylic acids and derivatives", "Organic oxides", "Styrenes"]
External Descriptor Annotations: ["cinnamate ester"]
Substituent Names: ["1-hydroxy-2-unsubstituted benzenoid", "Alpha,beta-unsaturated carboxylic ester", "Aromatic homomonocyclic compound", "Benzenoid", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Cinnamic acid ester", "Coumaric acid ester", "Coumaric acid or derivatives", "Enoate ester", "Fatty acid ester", "Fatty acyl", "Hydrocarbon derivative", "Methyl ester", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Styrene"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(59.01275342,0.9211017973);(71.03115062,0.7258464008);(73.04679982,8.116613842);(74.04796012,0.6945080985);(75.02606472,0.7517546565);(89.04171392,0.9792916443);(121.0284026,1.028950414);(123.0440518,1.004003031);(147.0440518,2.643039914);(148.0518764,0.7497351941);(149.059701,2.876634281);(163.0573631,1.515205206);(175.0573631,2.115125221);(177.0546151,2.50112697);(177.0730123,1.616116238);(178.0624397,1.830857735);(178.0808369,0.9261184147);(179.0702643,1.205136009);(179.0886615,1.03067377);(189.0730123,1.236657981);(190.0808369,1.152710612);(191.0886615,4.40748862);(192.0909688,0.7774484131);(203.0522772,1.616414621);(205.0679264,0.9875089672);(218.075751,1.085775023);(219.0835756,2.884167307);(234.0706651,1.729074295);(235.0784897,5.720298785);(236.0808669,1.07734009);(250.1019635,1.862495819)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(31.01783932,1.00513885);(59.01275342,1.390419808);(77.00219012,1.292772771);(79.01783932,1.058740375);(89.03857442,1.068104287);(91.05422362,1.341571394);(94.04131312,1.192148661);(95.04913772,0.9465477802);(104.0256639,1.908424341);(105.0334885,3.72692941);(106.0413131,2.261982952);(107.0491377,1.389809124);(116.0256639,0.8232875995);(117.0334885,2.464723083);(118.0413131,4.4396018);(119.0491377,4.959195121);(120.0569623,2.252024111);(121.0647869,1.180491369);(123.0440518,0.7405940996);(146.0362272,4.537426703);(147.0440518,7.887262279);(148.0474435,0.808801002);(148.0518764,3.179525857);(149.059701,2.081515242);(150.0675256,1.535715425);(160.0518764,1.200617818);(161.059701,1.79351752);(162.0311413,1.237106718);(163.0389659,1.86566993);(177.0546151,1.609729561);(178.0624397,6.305808779)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(31.01783932,1.00513885);(59.01275342,1.390419808);(77.00219012,1.292772771);(79.01783932,1.058740375);(89.03857442,1.068104287);(91.05422362,1.341571394);(94.04131312,1.192148661);(95.04913772,0.9465477802);(104.0256639,1.908424341);(105.0334885,3.72692941);(106.0413131,2.261982952);(107.0491377,1.389809124);(116.0256639,0.8232875995);(117.0334885,2.464723083);(118.0413131,4.4396018);(119.0491377,4.959195121);(120.0569623,2.252024111);(121.0647869,1.180491369);(123.0440518,0.7405940996);(146.0362272,4.537426703);(147.0440518,7.887262279);(148.0474435,0.808801002);(148.0518764,3.179525857);(149.059701,2.081515242);(150.0675256,1.535715425);(160.0518764,1.200617818);(161.059701,1.79351752);(162.0311413,1.237106718);(163.0389659,1.86566993);(177.0546151,1.609729561);(178.0624397,6.305808779)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(105.0334912,9.047237719);(129.0334912,5.126391099);(147.0440559,31.64558058);(149.0597059,3.496108561);(161.0597059,4.196126994);(179.0702706,31.63691753)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(85.02840582,2.631602681);(105.0334912,21.82022841);(107.0491413,8.416489046);(119.0491413,9.882920035);(129.0334912,4.203669374);(147.0440559,13.2188351);(149.0597059,1.428871183);(151.075356,1.338012836);(161.0597059,4.000845013);(179.0702706,13.75927919)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(25.00727645,2.426846359);(41.00219107,3.00028554);(49.00727645,1.843963632);(51.02292652,1.351155939);(53.00219107,1.702691624);(55.01784114,1.945856091);(65.03857658,1.444117265);(75.02292652,5.382903706);(77.03857658,9.293254054);(79.01784114,3.225265322);(79.05422664,3.243234655);(89.03857658,4.151246805);(91.05422664,3.090334003);(101.0385766,2.415770776);(105.0334912,18.33060722);(107.0491413,4.225731323);(117.0334912,2.407927958);(119.0491413,6.680660162);(129.0334912,1.831839327);(131.0491413,1.383350374);(147.0440559,1.430874019)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(119.0502384,1.831617895);(145.029503,29.05607478);(147.045153,2.344877663);(149.0608031,1.227153822);(159.045153,1.064852351);(177.0557177,61.19224143)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(105.0345884,14.05748789);(119.0502384,5.472109425);(145.029503,29.45411375);(147.045153,2.757228363);(149.0608031,3.036715109);(177.0557177,29.14735371)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(29.00328823,2.403313377);(41.00328823,6.892114678);(59.01385292,2.059113724);(93.03458836,2.462777489);(105.0345884,6.435361957);(117.0345884,13.46462577);(119.0502384,6.602086615);(129.0345884,4.621296155);(131.0502384,3.567242113);(145.029503,21.69697315);(147.045153,3.829792259);(149.0608031,1.686182157);(159.045153,3.202738104);(161.0244176,2.225557171)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(107.04914,18.03);(107.04914,18.03);(107.04914,18.03);(119.04914,36.17);(119.04914,36.17);(119.04914,36.17);(119.04914,36.17);(121.06479,8.27);(121.06479,8.27);(121.06479,8.27);(121.06479,8.27);(147.04406,100.0);(147.04406,100.0);(147.04406,100.0);(147.04406,100.0);(147.04406,100.0);(161.05971,16.85);(161.05971,16.85);(161.05971,16.85);(161.05971,16.85);(179.07027,91.79);(179.07027,91.79);(179.07027,91.79);(179.07027,91.79)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(75.02293,18.18);(77.03858,26.71);(89.03858,13.38);(91.05423,43.89);(101.03858,16.81);(105.03349,17.8);(105.03349,17.8);(105.03349,17.8);(105.03349,17.8);(107.04914,17.63);(107.04914,17.63);(107.04914,17.63);(119.04914,100.0);(119.04914,100.0);(119.04914,100.0);(119.04914,100.0);(131.04914,91.05);(131.04914,91.05);(131.04914,91.05);(133.06479,63.29);(133.06479,63.29);(133.06479,63.29);(147.04406,29.19);(147.04406,29.19);(147.04406,29.19);(147.04406,29.19);(147.04406,29.19);(151.07536,15.59);(151.07536,15.59);(161.05971,27.28);(161.05971,27.28);(161.05971,27.28);(161.05971,27.28);(177.05462,49.86);(179.07027,22.81);(179.07027,22.81);(179.07027,22.81);(179.07027,22.81)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(51.02293,17.97);(63.02293,22.14);(65.03858,43.83);(65.03858,43.83);(75.02293,64.34);(77.03858,100.0);(79.05423,66.66);(79.05423,66.66);(89.03858,16.12);(91.05423,81.62);(101.03858,33.01);(107.04914,21.55);(107.04914,21.55);(107.04914,21.55);(119.04914,73.14);(119.04914,73.14);(119.04914,73.14);(119.04914,73.14);(177.05462,14.37)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(145.0295,75.99);(145.0295,75.99);(145.0295,75.99);(177.05572,100.0);(177.05572,100.0);(177.05572,100.0);(177.05572,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(93.03459,7.32);(93.03459,7.32);(101.03967,11.1);(117.03459,7.39);(117.03459,7.39);(117.03459,7.39);(119.05024,100.0);(119.05024,100.0);(119.05024,100.0);(119.05024,100.0);(145.0295,25.54);(145.0295,25.54);(145.0295,25.54);(175.04007,5.24);(175.04007,5.24);(177.05572,8.31);(177.05572,8.31);(177.05572,8.31);(177.05572,8.31)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(65.03967,16.01);(93.03459,25.23);(93.03459,25.23);(101.03967,29.72);(117.03459,59.62);(117.03459,59.62);(117.03459,59.62);(119.05024,100.0);(119.05024,100.0);(119.05024,100.0);(119.05024,100.0)

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 Methyl p-Coumaric acid