Hydroxycaffeic acid
precursor
Showing entry for Hydroxycaffeic acid
Identification
- PhytoHub ID
- PHUB000619
- Name
- Hydroxycaffeic acid
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 196.158
- Monoisotopic Mass
- 196.037173358
- Chemical Formula
- C9H8O5
- IUPAC Name
- (2E)-3-(2,3,4-trihydroxyphenyl)prop-2-enoic acid
- InChI Key
- RHGWNBSOWGUGPA-DUXPYHPUSA-N
- InChI Identifier
InChI=1S/C9H8O5/c10-6-3-1-5(2-4-7(11)12)8(13)9(6)14/h1-4,10,13-14H,(H,11,12)/b4-2+
- SMILES
[H]\C(=C(\[H])C1=C(O)C(O)=C(O)C=C1)C(O)=O
- Structure
Structure for Hydroxycaffeic acid
Calculated Properties
- Solubility (ALOGPS)
- 1.43e+00 g/l
- LogS (ALOGPS)
- -2.14
- LogP (ALOGPS)
- 1.48
- Hydrogen Acceptors
- 5
- Hydrogen Donors
- 4
- Rotatable Bond Count
- 2
- Polar Surface Area
- 97.99000000000001
- Refractivity
- 49.0026
- Polarizability
- 18.190895454976303
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -5.978656611834138
- pKa (strongest acidic)
- 3.1850928805181913
- 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
- Hydroxycinnamic 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
- Hydroxycinnamic acids
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "5-unsubstituted pyrrogallols", "Carbonyl compounds", "Carboxylic acids", "Cinnamic acids", "Coumaric acids and derivatives", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Polyols", "Styrenes"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "5-unsubstituted pyrrogallol", "Aromatic homomonocyclic compound", "Benzenetriol", "Benzenoid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Cinnamic acid", "Coumaric acid or derivatives", "Hydrocarbon derivative", "Hydroxycinnamic acid", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Polyol", "Pyrogallol derivative", "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 | (43.98927962,1.784807784);(44.99710422,3.71888632);(63.02292522,2.662293828);(65.03857442,1.77290079);(93.03348852,1.172964744);(108.020578,1.087040612);(109.0284026,1.85722164);(110.0362272,1.19348077);(121.0284026,1.020510081);(123.0440518,1.458817348);(124.0154921,1.222412893);(126.0311413,1.349123959);(133.9998429,2.41516711);(135.0076675,2.364077279);(136.0154921,3.952954134);(137.0233167,3.001932276);(148.0154921,3.123822324);(149.0233167,3.330573781);(150.0311413,9.992783764);(151.0389659,5.744449443);(152.0467905,7.907685863);(164.0104062,1.075132625);(165.0182308,1.614136037);(166.0260554,2.174413485);(167.03388,2.371250315);(168.0417046,2.097701247);(178.0260554,8.390355325);(179.03388,6.773104643);(195.0287941,2.554616499);(196.0366187,9.798140636);(197.0400235,1.017242447) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (71.03115062,0.6863743422);(73.04679982,5.58907118);(74.05462442,0.7684641625);(75.02606472,2.129407565);(89.04171392,1.421421958);(283.1180135,5.718923988);(284.119887,1.437535683);(351.1262389,2.991376726);(352.1279211,1.005643529);(353.1418881,3.741314308);(354.1435744,1.258880735);(366.1497127,0.6993288897);(367.1575373,2.66594054);(368.1592812,0.9276802405);(382.1446268,0.8789259206);(383.1524514,2.558727164);(384.154198,0.8913319587);(394.1446268,0.8692610471);(395.1524514,4.401195933);(396.1542481,1.582422108);(397.1521214,0.7423068359);(410.1395409,0.9428341286);(411.1473655,3.46498037);(412.1491647,1.247110768);(412.1551901,3.428110923);(413.1569912,1.234355063);(413.1630147,1.790109169);(468.1634155,0.9597925386);(469.1712401,8.582139839);(470.1728685,3.723282575);(471.1709019,1.994305183) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (43.98927962,1.198984307);(44.99710422,2.498244561);(63.02292522,1.469253581);(65.03857442,1.245513719);(94.00492882,0.7528742818);(108.020578,0.7302436975);(109.0284026,1.430296319);(110.0362272,0.8017472395);(123.0440518,0.9656571879);(124.0154921,0.8897919988);(126.0311413,0.7503711839);(133.9998429,2.11377048);(135.0076675,2.570471423);(136.0154921,3.400143213);(137.0233167,2.53506275);(148.0154921,2.098497092);(149.0233167,2.228612409);(150.0311413,6.46953113);(151.0389659,3.850558124);(152.0467905,5.312163776);(161.0233167,0.7662094272);(164.0104062,0.7222442421);(165.0182308,1.084331767);(166.0260554,1.460710598);(167.03388,1.592940115);(168.0417046,1.409177447);(178.0260554,7.0886694);(179.0294489,0.7311607982);(179.03388,3.36901613);(195.0287941,2.104689165);(196.0366187,6.410899438) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (43.98927962,1.198984307);(44.99710422,2.498244561);(63.02292522,1.469253581);(65.03857442,1.245513719);(94.00492882,0.7528742818);(108.020578,0.7302436975);(109.0284026,1.430296319);(110.0362272,0.8017472395);(123.0440518,0.9656571879);(124.0154921,0.8897919988);(126.0311413,0.7503711839);(133.9998429,2.11377048);(135.0076675,2.570471423);(136.0154921,3.400143213);(137.0233167,2.53506275);(148.0154921,2.098497092);(149.0233167,2.228612409);(150.0311413,6.46953113);(151.0389659,3.850558124);(152.0467905,5.312163776);(161.0233167,0.7662094272);(164.0104062,0.7222442421);(165.0182308,1.084331767);(166.0260554,1.460710598);(167.03388,1.592940115);(168.0417046,1.409177447);(178.0260554,7.0886694);(179.0294489,0.7311607982);(179.03388,3.36901613);(195.0287941,2.104689165);(196.0366187,6.410899438) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (27.0234751,0.062889082);(43.01838972,0.4280970229);(44.99765427,0.0932635566);(55.01838972,0.2295240129);(61.0289544,0.4428672212);(67.01838972,0.0682680191);(71.01330434,1.046959835);(73.0289544,0.1244953331);(83.01330434,0.0554145319);(85.0289544,0.1172579157);(111.008219,0.0741481595);(119.0133043,0.1395477199);(121.0289544,0.1834663278);(125.023869,1.224079684);(127.0395191,0.7012238336);(133.0289544,0.1429098016);(135.008219,0.1247221202);(137.023869,10.27122653);(139.0395191,0.1128277001);(143.0344337,0.0424267761);(147.008219,0.155196162);(149.023869,1.280819519);(151.0395191,8.994007516);(153.0551691,0.8957154589);(161.023869,4.508559712);(165.0187836,0.4498990086);(167.0344337,0.4866633551);(169.0136983,0.1695486057);(171.0293483,0.0552181302);(179.0344337,28.31033567);(197.0449984,39.00842168) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (27.0234751,0.3790551226);(43.01838972,0.452459833);(51.0234751,0.3348167048);(55.01838972,1.150329365);(56.99765427,0.5081998522);(61.0289544,1.383199833);(67.01838972,0.4127509586);(71.01330434,4.6977004);(73.0289544,0.3035873219);(83.01330434,0.5030047217);(85.0289544,0.3334560882);(93.03403978,0.7267333345);(95.01330434,0.3231733198);(119.0133043,0.4511014566);(121.0289544,1.635859944);(123.0446045,0.4171629213);(125.023869,2.799328763);(127.0395191,2.043687452);(133.0289544,0.9428627263);(135.008219,0.2922676029);(137.023869,19.02914657);(139.0395191,0.4295822325);(147.008219,0.9155392015);(149.023869,2.53363116);(151.0395191,23.19390594);(153.0551691,2.062734223);(161.023869,5.023692782);(165.0187836,0.4987420237);(167.0344337,1.35714379);(179.0344337,13.98182548);(197.0449984,10.88331888) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (27.0234751,2.454203396);(41.03912516,0.9227491016);(43.01838972,1.034463264);(44.99765427,0.6350763337);(51.0234751,1.878014051);(55.01838972,2.070284576);(65.03912516,1.029579577);(67.01838972,4.65524643);(69.03403978,1.707253945);(71.01330434,4.086976094);(79.01838972,12.92474811);(81.03403978,7.300490078);(91.01838972,11.28515418);(93.03403978,11.01113113);(95.01330434,2.362047933);(95.04968984,3.164866138);(97.0289544,0.6364114944);(109.0289544,0.623576115);(116.9976543,3.42667935);(119.0133043,2.589669613);(121.0289544,3.795605025);(123.0446045,1.25876558);(125.023869,1.455029849);(133.0289544,2.731820796);(135.008219,3.945642462);(135.0446045,1.153672914);(137.023869,5.628408095);(139.0395191,0.5981403619);(149.023869,1.180843714);(151.0395191,1.82950529);(161.023869,0.6239450056) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (17.00273965,0.2218551666);(41.00273965,0.4687883332);(44.99765427,0.1537961626);(53.00273965,0.2368013208);(55.01838972,0.1343418279);(59.01330434,1.331313188);(68.99765427,0.2197832311);(71.01330434,0.636360443);(83.01330434,0.1085770496);(91.01838972,0.1150840118);(93.03403978,0.1906084129);(107.0133043,0.1597179293);(109.0289544,0.4218248303);(111.008219,0.1638101075);(121.0289544,0.0868277846);(123.008219,0.2201638681);(125.023869,0.9510662458);(133.0289544,0.425624635);(135.008219,0.8487006168);(137.023869,1.534547938);(139.0031336,0.1683035722);(139.0395191,0.1814654998);(147.008219,0.1471943761);(149.023869,0.7749485611);(151.0395191,11.76976655);(153.0187836,0.208545388);(163.0031336,0.1383556439);(165.0187836,0.8964580157);(169.0136983,0.1953247106);(177.0187836,4.563450387);(195.0293483,72.3265942) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (17.00273965,0.2968112734);(41.00273965,1.586104931);(44.99765427,1.061861241);(53.00273965,0.4375934233);(59.01330434,5.141659342);(71.01330434,1.318027627);(83.01330434,0.5991556551);(91.01838972,0.3446139412);(93.03403978,0.8502111292);(107.0133043,0.7096888322);(109.0289544,1.430360706);(111.008219,0.3804647846);(121.0289544,0.4981928554);(123.008219,0.8582973433);(125.023869,4.321568943);(133.0289544,1.710564072);(135.008219,3.707395715);(137.023869,2.683541789);(139.0395191,0.2883761755);(147.008219,1.00937799);(149.023869,2.563959814);(151.0031336,0.6971543117);(151.0395191,18.26334873);(153.0187836,1.080689949);(159.008219,0.4085508624);(163.0031336,1.152045312);(165.0187836,0.8613732148);(169.0136983,0.3499825342);(177.0187836,7.011726021);(178.9980482,0.4100547691);(195.0293483,37.96724671) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (39.0234751,1.633028775);(41.00273965,10.2053398);(44.99765427,4.716729257);(53.00273965,2.585785113);(56.99765427,1.946886948);(59.01330434,9.053008982);(63.0234751,2.855352628);(65.00273965,2.157298913);(65.03912516,1.784743195);(67.01838972,3.014771577);(89.00273965,1.545516089);(91.01838972,3.221834735);(92.99765427,1.870787462);(93.03403978,2.567355631);(95.01330434,1.920705398);(107.0133043,2.953085015);(109.0289544,1.942187091);(119.0133043,2.252533703);(121.0289544,2.38735621);(123.008219,5.838907736);(125.023869,7.673492208);(132.9925689,1.401937627);(133.0289544,2.697190355);(135.008219,4.236768738);(137.023869,1.786853291);(147.008219,2.445102693);(149.023869,1.943706144);(151.0395191,3.050291747);(159.008219,1.588676528);(163.0031336,2.220241615);(177.0187836,4.502524794) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (109.02841,7.59);(109.02841,7.59);(109.02841,7.59);(109.02841,7.59);(135.00767,13.28);(135.00767,13.28);(135.00767,13.28);(135.00767,13.28);(135.00767,13.28);(135.00767,13.28);(137.02332,44.63);(137.02332,44.63);(137.02332,44.63);(137.02332,44.63);(137.02332,44.63);(137.02332,44.63);(137.02332,44.63);(137.02332,44.63);(151.03897,11.58);(151.03897,11.58);(151.03897,11.58);(151.03897,11.58);(151.03897,11.58);(151.03897,11.58);(151.03897,11.58);(151.03897,11.58);(151.03897,11.58);(151.03897,11.58);(151.03897,11.58);(151.03897,11.58);(179.03389,100.0);(179.03389,100.0);(179.03389,100.0);(179.03389,100.0);(179.03389,100.0);(179.03389,100.0);(179.03389,100.0);(179.03389,100.0);(179.03389,100.0);(179.03389,100.0);(179.03389,100.0);(179.03389,100.0);(179.03389,100.0);(179.03389,100.0);(197.04445,77.84);(197.04445,77.84);(197.04445,77.84);(197.04445,77.84);(197.04445,77.84);(197.04445,77.84);(197.04445,77.84) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (43.01784,7.57);(79.01784,7.75);(79.01784,7.75);(81.03349,5.8);(81.03349,5.8);(93.03349,8.95);(93.03349,8.95);(109.02841,16.76);(109.02841,16.76);(109.02841,16.76);(109.02841,16.76);(123.04406,13.78);(123.04406,13.78);(123.04406,13.78);(123.04406,13.78);(123.04406,13.78);(125.02332,8.15);(125.02332,8.15);(125.02332,8.15);(125.02332,8.15);(127.03897,6.01);(127.03897,6.01);(127.03897,6.01);(127.03897,6.01);(133.02841,13.37);(133.02841,13.37);(133.02841,13.37);(135.00767,11.3);(135.00767,11.3);(135.00767,11.3);(135.00767,11.3);(135.00767,11.3);(135.00767,11.3);(135.04406,6.97);(135.04406,6.97);(135.04406,6.97);(137.02332,30.68);(137.02332,30.68);(137.02332,30.68);(137.02332,30.68);(137.02332,30.68);(137.02332,30.68);(137.02332,30.68);(137.02332,30.68);(151.03897,100.0);(151.03897,100.0);(151.03897,100.0);(151.03897,100.0);(151.03897,100.0);(151.03897,100.0);(151.03897,100.0);(151.03897,100.0);(151.03897,100.0);(151.03897,100.0);(151.03897,100.0);(151.03897,100.0);(169.04954,7.21);(169.04954,7.21);(169.04954,7.21);(179.03389,23.09);(179.03389,23.09);(179.03389,23.09);(179.03389,23.09);(179.03389,23.09);(179.03389,23.09);(179.03389,23.09);(179.03389,23.09);(179.03389,23.09);(179.03389,23.09);(179.03389,23.09);(179.03389,23.09);(179.03389,23.09);(179.03389,23.09);(197.04445,31.12);(197.04445,31.12);(197.04445,31.12);(197.04445,31.12);(197.04445,31.12);(197.04445,31.12);(197.04445,31.12) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (39.02293,22.2);(41.03858,27.8);(49.00728,22.38);(51.02293,85.42);(53.03858,53.01);(55.01784,71.63);(63.02293,90.05);(65.03858,46.23);(67.01784,48.48);(69.03349,19.75);(79.01784,96.05);(79.01784,96.05);(81.03349,34.71);(81.03349,34.71);(91.01784,25.88);(91.01784,25.88);(93.03349,76.48);(93.03349,76.48);(97.02841,47.92);(97.02841,47.92);(97.02841,47.92);(109.02841,100.0);(109.02841,100.0);(109.02841,100.0);(109.02841,100.0);(123.04406,40.18);(123.04406,40.18);(123.04406,40.18);(123.04406,40.18);(123.04406,40.18);(125.02332,17.89);(125.02332,17.89);(125.02332,17.89);(125.02332,17.89);(127.03897,27.77);(127.03897,27.77);(127.03897,27.77);(127.03897,27.77);(133.02841,48.09);(133.02841,48.09);(133.02841,48.09);(135.00767,40.87);(135.00767,40.87);(135.00767,40.87);(135.00767,40.87);(135.00767,40.87);(135.00767,40.87);(135.04406,29.32);(135.04406,29.32);(135.04406,29.32);(137.02332,42.53);(137.02332,42.53);(137.02332,42.53);(137.02332,42.53);(137.02332,42.53);(137.02332,42.53);(137.02332,42.53);(137.02332,42.53);(151.03897,63.9);(151.03897,63.9);(151.03897,63.9);(151.03897,63.9);(151.03897,63.9);(151.03897,63.9);(151.03897,63.9);(151.03897,63.9);(151.03897,63.9);(151.03897,63.9);(151.03897,63.9);(151.03897,63.9);(161.02332,18.77);(161.02332,18.77);(161.02332,18.77);(161.02332,18.77);(161.02332,18.77) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (151.04007,100.0);(151.04007,100.0);(151.04007,100.0);(151.04007,100.0);(151.04007,100.0);(151.04007,100.0);(151.04007,100.0);(177.01933,49.46);(177.01933,49.46);(177.01933,49.46);(177.01933,49.46);(177.01933,49.46);(177.01933,49.46);(177.01933,49.46);(177.01933,49.46);(195.0299,71.03);(195.0299,71.03);(195.0299,71.03);(195.0299,71.03);(195.0299,71.03);(195.0299,71.03);(195.0299,71.03) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (67.01894,5.61);(91.01894,7.25);(91.01894,7.25);(93.03459,7.62);(93.03459,7.62);(95.01385,5.23);(95.01385,5.23);(95.01385,5.23);(109.0295,7.15);(109.0295,7.15);(121.0295,10.83);(121.0295,10.83);(121.0295,10.83);(121.0295,10.83);(121.0295,10.83);(123.00877,21.69);(123.00877,21.69);(123.00877,21.69);(123.00877,21.69);(123.04515,9.22);(123.04515,9.22);(123.04515,9.22);(125.02442,6.83);(125.02442,6.83);(125.02442,6.83);(125.02442,6.83);(133.0295,21.04);(133.0295,21.04);(133.0295,21.04);(147.00877,5.34);(147.00877,5.34);(147.00877,5.34);(147.00877,5.34);(147.00877,5.34);(149.02442,11.75);(149.02442,11.75);(149.02442,11.75);(149.02442,11.75);(149.02442,11.75);(149.02442,11.75);(149.02442,11.75);(151.04007,100.0);(151.04007,100.0);(151.04007,100.0);(151.04007,100.0);(151.04007,100.0);(151.04007,100.0);(151.04007,100.0);(177.01933,13.24);(177.01933,13.24);(177.01933,13.24);(177.01933,13.24);(177.01933,13.24);(177.01933,13.24);(177.01933,13.24);(177.01933,13.24);(193.01425,18.96);(195.0299,5.75);(195.0299,5.75);(195.0299,5.75);(195.0299,5.75);(195.0299,5.75);(195.0299,5.75);(195.0299,5.75) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00329,10.47);(51.02402,10.22);(63.02402,35.73);(65.00329,11.53);(65.03967,24.24);(67.01894,18.34);(79.01894,11.94);(79.01894,11.94);(83.01385,9.69);(83.01385,9.69);(91.01894,17.64);(91.01894,17.64);(93.03459,16.2);(93.03459,16.2);(97.0295,9.83);(97.0295,9.83);(97.0295,9.83);(107.01385,19.33);(107.01385,19.33);(107.01385,19.33);(109.0295,13.71);(109.0295,13.71);(119.01385,20.27);(119.01385,20.27);(119.01385,20.27);(119.01385,20.27);(119.01385,20.27);(121.0295,42.44);(121.0295,42.44);(121.0295,42.44);(121.0295,42.44);(121.0295,42.44);(123.04515,14.59);(123.04515,14.59);(123.04515,14.59);(125.02442,15.28);(125.02442,15.28);(125.02442,15.28);(125.02442,15.28);(133.0295,18.49);(133.0295,18.49);(133.0295,18.49);(147.00877,19.47);(147.00877,19.47);(147.00877,19.47);(147.00877,19.47);(147.00877,19.47);(149.02442,100.0);(149.02442,100.0);(149.02442,100.0);(149.02442,100.0);(149.02442,100.0);(149.02442,100.0);(149.02442,100.0);(151.04007,19.96);(151.04007,19.96);(151.04007,19.96);(151.04007,19.96);(151.04007,19.96);(151.04007,19.96);(151.04007,19.96) |
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