Phenethyl caffeate
precursor
Showing entry for Phenethyl caffeate
Identification
- PhytoHub ID
- PHUB000629
- Name
- Phenethyl caffeate
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 284.311
- Monoisotopic Mass
- 284.104858995
- Chemical Formula
- C17H16O4
- IUPAC Name
- 2-phenylethyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
- InChI Key
- SWUARLUWKZWEBQ-VQHVLOKHSA-N
- InChI Identifier
InChI=1S/C17H16O4/c18-15-8-6-14(12-16(15)19)7-9-17(20)21-11-10-13-4-2-1-3-5-13/h1-9,12,18-19H,10-11H2/b9-7+
- SMILES
[H]\C(=C(\[H])C1=CC(O)=C(O)C=C1)C(=O)OCCC1=CC=CC=C1
- Structure
Structure for Phenethyl caffeate
Calculated Properties
- Solubility (ALOGPS)
- 6.29e-02 g/l
- LogS (ALOGPS)
- -3.66
- LogP (ALOGPS)
- 3.65
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 6
- Polar Surface Area
- 66.76
- Refractivity
- 81.15839999999999
- Polarizability
- 30.751436774288088
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -6.283759959158109
- pKa (strongest acidic)
- 9.208642931081249
- 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
- Phenolic acids
- Sub-class
- Miscellaneous phenolic 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 acids and derivatives
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Carbonyl compounds", "Catechols", "Cinnamic acid esters", "Enoate esters", "Fatty acid esters", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Styrenes"]
- External Descriptor Annotations
- ["alkyl caffeate ester"]
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Alpha,beta-unsaturated carboxylic ester", "Aromatic homomonocyclic compound", "Benzenoid", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Catechol", "Cinnamic acid ester", "Coumaric acid or derivatives", "Enoate ester", "Fatty acid ester", "Fatty acyl", "Hydrocarbon derivative", "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 | (27.02292522,1.685871136);(49.00727602,1.690322734);(63.02292522,2.194412763);(65.03857442,2.025541844);(78.04639902,1.658036213);(90.04639902,1.868551706);(91.05422362,10.44774471);(92.06204822,1.720027484);(93.06987282,1.317268409);(103.0542236,2.797042141);(104.0620482,5.436295434);(105.0698728,6.753356502);(106.0776974,1.612238697);(107.0491377,1.380095495);(122.0362272,1.098824726);(133.0284026,2.71321669);(134.0362272,3.655965384);(135.0440518,4.286497928);(136.0518764,1.901833108);(161.0233167,1.66016594);(162.0311413,2.232239194);(163.0389659,23.53845558);(164.0423606,2.422580626);(164.0467905,2.002342026);(177.0182308,1.752235327);(179.03388,1.852397782);(180.0417046,2.44036996);(181.0495292,1.308307513);(193.0495292,2.253663156);(243.0651784,0.9802359399);(284.1043014,1.313863849) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (79.05477522,0.7641815002);(91.05477522,1.557295302);(93.07042529,0.4574053519);(103.0547752,1.547802962);(105.0704253,13.26036767);(107.0860754,0.6999209365);(109.0289544,1.363266634);(109.1017254,0.3012110615);(111.0446045,0.5354566424);(123.0446045,2.596058326);(123.08099,2.214281997);(125.0602545,2.423670665);(135.0446045,1.081863582);(147.0446045,0.3740137034);(149.0602545,0.4704124159);(161.023869,2.562224823);(161.0602545,0.7862705085);(163.0395191,15.97593147);(163.0759046,1.67514108);(165.0551691,0.4552662848);(167.0708192,0.4720406567);(169.0864693,0.4692598753);(173.0602545,0.3602581105);(175.0759046,1.161858208);(177.0915547,0.4199221849);(181.0500838,0.6959093179);(193.0500838,0.7489481676);(207.0657338,0.6193041293);(255.1021193,0.4165876429);(267.1021193,5.083480877);(285.112684,38.45038791) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (55.01838972,0.9047949308);(79.01838972,0.4625602917);(79.05477522,2.38629836);(91.05477522,0.9304503526);(103.0547752,2.463237941);(105.0340398,0.7881119922);(105.0704253,34.71934043);(109.0289544,2.071360696);(111.0446045,0.4915941111);(123.0446045,5.12229255);(123.08099,4.236598182);(125.0602545,0.7436897525);(131.0133043,0.461123973);(133.0289544,1.98304514);(135.0446045,5.392998808);(147.0446045,0.7451576271);(161.023869,1.910576168);(161.0602545,1.390945691);(163.0395191,18.23406607);(163.0759046,0.5380284882);(171.0446045,0.3886370398);(173.0602545,0.5018220197);(175.0759046,1.107463549);(181.0500838,1.149955718);(193.0500838,0.8563173399);(207.0657338,1.041654867);(213.0915547,0.3959281345);(253.0864693,0.4565126266);(255.1021193,1.150951375);(267.1021193,1.746978028);(285.112684,5.227507748) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (51.0234751,4.19597582);(53.03912516,1.807662591);(55.01838972,1.987795022);(65.03912516,0.9399100411);(67.05477522,1.67356046);(77.03912516,4.602444286);(79.01838972,2.201293731);(79.05477522,7.21654852);(89.03912516,1.239878311);(91.05477522,8.11728624);(93.07042529,2.714708882);(103.0547752,4.252269435);(105.0340398,4.085750359);(105.0704253,21.48003662);(107.0496898,2.62844318);(107.0860754,0.8472881926);(109.0289544,4.599705793);(109.1017254,1.42839934);(111.0446045,0.7294836929);(117.0340398,0.9424413961);(123.0446045,5.064329832);(125.0602545,0.925993118);(133.0289544,2.880457704);(135.0446045,3.605494638);(137.0602545,0.7191290628);(147.0446045,1.034132457);(149.0602545,0.9314345826);(161.023869,1.763493049);(163.0395191,3.847298129);(171.0446045,0.7294114218);(211.0759046,0.8079440932) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (77.03912516,0.9205145054);(89.03912516,0.4136796955);(91.05477522,2.681001121);(93.07042529,0.18429662);(101.0391252,0.303041417);(103.0547752,4.606350635);(105.0704253,0.180456047);(107.0860754,0.1489436227);(121.0289544,0.4054730798);(121.0653399,5.673065672);(123.0446045,0.5251722628);(133.0289544,0.2626535232);(135.0446045,1.639651427);(159.008219,0.5996403246);(159.0446045,0.3124911648);(161.023869,27.85944826);(161.0602545,0.6887041061);(163.0395191,0.3555352319);(165.0551691,0.361821918);(167.0708192,0.3823423496);(177.0187836,0.5545163831);(179.0344337,7.819807835);(181.0500838,0.3212394182);(191.0344337,0.2477791112);(193.0500838,0.2279825512);(205.0500838,0.2596702744);(225.0915547,0.1244052132);(241.0864693,0.1567377704);(253.0864693,0.1895490285);(265.0864693,0.8986946354);(283.097034,40.69533479) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (43.01838972,0.4227048552);(77.03912516,1.504688857);(89.03912516,0.7476925412);(91.05477522,3.990092399);(93.07042529,0.4250059679);(101.0391252,0.5634979213);(103.0547752,3.108815526);(121.0289544,6.202659674);(121.0653399,5.799068528);(123.0446045,2.393540022);(131.0133043,0.4640731607);(133.0289544,1.014893629);(135.0446045,5.323691112);(137.023869,0.5997343551);(137.0602545,0.6637122145);(147.0446045,0.7268753074);(149.0602545,0.7605630157);(159.008219,1.007522604);(159.0446045,1.365073038);(161.023869,23.85649274);(161.0602545,3.248049258);(163.0395191,0.5056400853);(165.0551691,1.019410615);(177.0187836,3.028635783);(179.0344337,20.73923135);(193.0500838,0.4666716538);(205.0500838,0.4553649848);(225.0915547,0.4430168581);(241.0864693,0.5493818704);(265.0864693,1.319027403);(283.097034,7.285172667) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (29.00273965,0.9221519536);(41.00273965,2.522509342);(43.01838972,1.180342785);(44.99765427,2.200725074);(71.01330434,1.006911701);(77.03912516,9.308456505);(83.01330434,1.337112004);(89.03912516,8.506845086);(91.05477522,12.08322692);(93.07042529,1.183869443);(101.0391252,0.9807756147);(103.0547752,3.97150973);(107.0133043,0.9747089831);(109.0289544,1.189568945);(117.0340398,1.141290121);(119.0133043,1.188199145);(121.0289544,1.46227183);(121.0653399,1.246422997);(131.0133043,2.281278093);(133.0289544,3.695600701);(135.0446045,5.540764222);(143.0133043,1.428954917);(149.023869,1.125010349);(159.008219,1.266227246);(159.0446045,1.134331988);(161.023869,19.60857411);(161.0602545,0.8979979439);(163.0395191,1.835003538);(175.0031336,1.08946767);(177.0187836,1.442849924);(179.0344337,6.247041121) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (105.06988,20.56);(105.06988,20.56);(105.06988,20.56);(105.06988,20.56);(107.08553,7.23);(107.08553,7.23);(107.08553,7.23);(107.08553,7.23);(163.03897,21.5);(163.03897,21.5);(163.03897,21.5);(163.03897,21.5);(163.03897,21.5);(163.03897,21.5);(163.03897,21.5);(163.03897,21.5);(163.03897,21.5);(267.10157,23.85);(267.10157,23.85);(267.10157,23.85);(267.10157,23.85);(267.10157,23.85);(267.10157,23.85);(267.10157,23.85);(285.11214,100.0);(285.11214,100.0);(285.11214,100.0);(285.11214,100.0);(285.11214,100.0);(285.11214,100.0);(285.11214,100.0);(285.11214,100.0);(285.11214,100.0);(285.11214,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (59.01276,6.75);(79.05423,6.28);(79.05423,6.28);(79.05423,6.28);(91.05423,33.2);(91.05423,33.2);(103.05423,8.83);(105.06988,70.39);(105.06988,70.39);(105.06988,70.39);(105.06988,70.39);(107.08553,9.47);(107.08553,9.47);(107.08553,9.47);(107.08553,9.47);(119.04914,14.88);(119.04914,14.88);(119.04914,14.88);(135.04406,32.16);(135.04406,32.16);(135.04406,32.16);(135.04406,32.16);(135.04406,32.16);(135.04406,32.16);(135.04406,32.16);(135.04406,32.16);(137.05971,7.86);(137.05971,7.86);(137.05971,7.86);(145.02841,16.41);(145.02841,16.41);(145.02841,16.41);(147.04406,18.38);(147.04406,18.38);(147.04406,18.38);(147.04406,18.38);(149.05971,11.07);(149.05971,11.07);(149.05971,11.07);(149.05971,11.07);(161.02332,9.48);(161.02332,9.48);(161.02332,9.48);(163.03897,100.0);(163.03897,100.0);(163.03897,100.0);(163.03897,100.0);(163.03897,100.0);(163.03897,100.0);(163.03897,100.0);(163.03897,100.0);(163.03897,100.0);(163.07536,8.37);(165.05462,8.99);(165.05462,8.99);(165.05462,8.99);(165.05462,8.99);(165.05462,8.99);(165.05462,8.99);(179.03389,8.72);(181.04954,28.15);(181.04954,28.15);(181.04954,28.15);(181.04954,28.15);(181.04954,28.15);(181.04954,28.15);(181.04954,28.15);(227.10666,10.04);(229.12231,7.96);(239.10666,25.58);(239.10666,25.58);(239.10666,25.58);(239.10666,25.58);(257.11722,12.83);(257.11722,12.83);(267.10157,24.0);(267.10157,24.0);(267.10157,24.0);(267.10157,24.0);(267.10157,24.0);(267.10157,24.0);(267.10157,24.0);(285.11214,60.56);(285.11214,60.56);(285.11214,60.56);(285.11214,60.56);(285.11214,60.56);(285.11214,60.56);(285.11214,60.56);(285.11214,60.56);(285.11214,60.56);(285.11214,60.56) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (77.03858,13.54);(77.03858,13.54);(79.05423,28.69);(79.05423,28.69);(79.05423,28.69);(91.05423,30.69);(91.05423,30.69);(101.03858,5.53);(105.06988,100.0);(105.06988,100.0);(105.06988,100.0);(105.06988,100.0);(107.08553,9.75);(107.08553,9.75);(107.08553,9.75);(107.08553,9.75);(117.03349,20.67);(117.03349,20.67);(117.03349,20.67);(119.04914,5.02);(119.04914,5.02);(119.04914,5.02);(121.02841,4.55);(121.02841,4.55);(121.02841,4.55);(121.06479,10.43);(121.06479,10.43);(123.04406,13.02);(123.04406,13.02);(123.04406,13.02);(123.04406,13.02);(123.04406,13.02);(131.01276,19.75);(133.02841,8.55);(133.02841,8.55);(133.02841,8.55);(135.04406,53.07);(135.04406,53.07);(135.04406,53.07);(135.04406,53.07);(135.04406,53.07);(135.04406,53.07);(135.04406,53.07);(135.04406,53.07);(145.02841,23.5);(145.02841,23.5);(145.02841,23.5);(147.04406,25.97);(147.04406,25.97);(147.04406,25.97);(147.04406,25.97);(161.02332,10.77);(161.02332,10.77);(161.02332,10.77);(163.03897,9.79);(163.03897,9.79);(163.03897,9.79);(163.03897,9.79);(163.03897,9.79);(163.03897,9.79);(163.03897,9.79);(163.03897,9.79);(163.03897,9.79);(211.07536,6.33);(211.07536,6.33);(213.09101,5.32);(213.09101,5.32);(229.12231,7.66);(285.11214,8.09);(285.11214,8.09);(285.11214,8.09);(285.11214,8.09);(285.11214,8.09);(285.11214,8.09);(285.11214,8.09);(285.11214,8.09);(285.11214,8.09);(285.11214,8.09) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (135.04515,17.58);(135.04515,17.58);(135.04515,17.58);(135.04515,17.58);(135.04515,17.58);(135.04515,17.58);(135.04515,17.58);(179.03498,56.73);(179.03498,56.73);(179.03498,56.73);(179.03498,56.73);(179.03498,56.73);(179.03498,56.73);(283.09758,100.0);(283.09758,100.0);(283.09758,100.0);(283.09758,100.0);(283.09758,100.0);(283.09758,100.0);(283.09758,100.0);(283.09758,100.0);(283.09758,100.0);(283.09758,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (59.01385,11.83);(77.03967,14.79);(77.03967,14.79);(91.05532,23.23);(91.05532,23.23);(103.05532,6.9);(117.03459,4.8);(117.03459,4.8);(117.03459,4.8);(121.0295,7.81);(121.0295,7.81);(123.04515,15.47);(123.04515,15.47);(123.04515,15.47);(123.04515,15.47);(123.04515,15.47);(133.0295,12.98);(133.0295,12.98);(133.0295,12.98);(133.0295,12.98);(133.0295,12.98);(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);(159.04515,7.59);(161.0608,11.89);(179.03498,11.91);(179.03498,11.91);(179.03498,11.91);(179.03498,11.91);(179.03498,11.91);(179.03498,11.91);(225.0921,8.96);(227.10775,4.85);(253.08702,10.45);(253.08702,10.45);(255.10267,7.27);(255.10267,7.27);(281.08193,15.92);(283.09758,43.41);(283.09758,43.41);(283.09758,43.41);(283.09758,43.41);(283.09758,43.41);(283.09758,43.41);(283.09758,43.41);(283.09758,43.41);(283.09758,43.41);(283.09758,43.41) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00329,7.4);(59.01385,6.42);(77.03967,11.63);(77.03967,11.63);(91.01894,4.73);(91.01894,4.73);(91.05532,18.32);(91.05532,18.32);(93.03459,11.19);(93.03459,11.19);(93.03459,11.19);(93.03459,11.19);(105.03459,5.72);(105.03459,5.72);(105.03459,5.72);(107.01385,4.83);(107.05024,4.91);(107.05024,4.91);(109.0295,5.56);(109.0295,5.56);(109.0295,5.56);(117.03459,13.46);(117.03459,13.46);(117.03459,13.46);(121.0295,15.04);(121.0295,15.04);(131.01385,15.08);(131.01385,15.08);(133.0295,70.49);(133.0295,70.49);(133.0295,70.49);(133.0295,70.49);(133.0295,70.49);(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);(137.02442,5.24);(137.02442,5.24);(147.04515,5.12);(147.04515,5.12);(159.00877,4.66);(159.00877,4.66);(225.0921,8.05);(253.08702,6.41);(253.08702,6.41) |
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