Coumaroyl glycolic acid (p-)
precursor
Showing entry for Coumaroyl glycolic acid (p-)
Identification
- PhytoHub ID
- PHUB000594
- Name
- Coumaroyl glycolic acid (p-)
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 222.196
- Monoisotopic Mass
- 222.052823422
- Chemical Formula
- C11H10O5
- IUPAC Name
- 2-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}acetic acid
- InChI Key
- RMPWEBYRPJQKNT-ZZXKWVIFSA-N
- InChI Identifier
InChI=1S/C11H10O5/c12-9-4-1-8(2-5-9)3-6-11(15)16-7-10(13)14/h1-6,12H,7H2,(H,13,14)/b6-3+
- SMILES
OC(=O)COC(=O)\C=C\C1=CC=C(O)C=C1
- Structure
Structure for Coumaroyl glycolic acid (p-)
Calculated Properties
- Solubility (ALOGPS)
- 3.71e-01 g/l
- LogS (ALOGPS)
- -2.78
- LogP (ALOGPS)
- 2.43
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 5
- Polar Surface Area
- 83.83000000000001
- Refractivity
- 55.89450000000001
- Polarizability
- 21.577628795288042
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -5.954732444560504
- pKa (strongest acidic)
- 3.5191941612554594
- 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
- Coumaric acid esters
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "Carbonyl compounds", "Carboxylic acids", "Cinnamic acid esters", "Coumaric acids and derivatives", "Dicarboxylic acids and derivatives", "Enoate esters", "Fatty acid esters", "Hydrocarbon derivatives", "Organic oxides", "Styrenes"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "Alpha,beta-unsaturated carboxylic ester", "Aromatic homomonocyclic compound", "Benzenoid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Carboxylic acid ester", "Cinnamic acid ester", "Coumaric acid ester", "Coumaric acid or derivatives", "Dicarboxylic acid or derivatives", "Enoate ester", "Fatty acid ester", "Fatty acyl", "Hydrocarbon derivative", "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 | (43.98927962,1.196321615);(44.99710422,4.597955131);(58.00492882,2.925128853);(59.01275342,4.073044738);(60.02057802,1.930381479);(76.01549212,0.9008991079);(89.03857442,1.067518818);(91.05422362,1.002749834);(105.0334885,0.7978664168);(106.0413131,1.146973461);(117.0334885,1.790746226);(118.0413131,3.152151623);(119.0491377,3.47141503);(120.0569623,1.639749046);(121.0647869,0.8174548917);(144.020578,0.8657005924);(145.0284026,3.263828736);(146.0362272,5.443270741);(147.0440518,40.45861114);(148.0474435,4.148836956);(148.0518764,3.129816065);(149.059701,0.9808335458);(150.0675256,0.8331544416);(160.0154921,0.8794642696);(161.0233167,1.203550847);(162.0311413,1.557215031);(163.0389659,1.835586437);(193.0495292,0.832072807);(205.0495292,2.035089076);(221.0444433,0.7369487688);(222.0522679,1.285664278) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (19.01838972,0.2038282291);(43.01838972,0.6267625273);(44.99765427,0.7115902369);(47.01330434,0.1796472408);(59.01330434,0.4208240772);(61.0289544,1.605991813);(75.00821896,0.1190820238);(77.02386902,2.996893266);(95.04968984,0.6474665977);(105.0187836,0.2291049417);(111.008219,0.1392022291);(119.0496898,1.317426725);(129.0187836,1.427180816);(131.0496898,0.3023012609);(143.0344337,0.0921758536);(145.0289544,3.352823047);(147.0446045,19.51355452);(149.0602545,0.5589907928);(153.0187836,0.0817062286);(163.0395191,0.6989955243);(177.0551691,1.021611049);(179.0708192,0.3874617252);(181.0500838,0.0794745013);(187.0395191,0.9708092975);(191.0344337,0.180363068);(193.0500838,0.3065994676);(195.0293483,0.1014036944);(197.0449984,0.0773469716);(205.0500838,11.04951528);(207.0293483,0.1879529104);(223.0606485,50.41191408) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (19.01838972,0.245631712);(33.03403978,0.2504801107);(43.01838972,1.444691471);(55.01838972,0.5923386071);(59.01330434,3.468435975);(61.0289544,0.9549718049);(75.00821896,0.6335707772);(77.02386902,8.914467116);(79.01838972,0.3042850474);(95.04968984,0.7847930923);(105.0340398,1.022217754);(111.008219,0.5714092342);(115.0183897,0.5406277139);(117.0340398,0.4288038531);(119.0496898,9.253232841);(129.0187836,2.49119409);(131.0496898,1.323802845);(145.0289544,3.403540386);(147.0446045,34.13897693);(149.0602545,0.4111935534);(161.0602545,0.259107727);(163.0395191,0.723940935);(167.0344337,0.3094278804);(177.0551691,2.748390894);(179.0344337,0.5481351207);(179.0708192,0.5730819649);(181.0500838,0.5130351539);(187.0395191,1.787473788);(193.0500838,0.5409655052);(205.0500838,8.662379734);(223.0606485,12.15539638) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (43.01838972,5.722072519);(44.99765427,4.556313454);(51.0234751,1.461801252);(55.01838972,1.228178734);(56.99765427,0.9246989672);(59.01330434,5.162752834);(61.0289544,3.669945244);(65.03912516,1.521792873);(75.00821896,1.490810179);(77.02386902,2.464334728);(77.03912516,2.374968635);(79.01838972,3.304825785);(89.03912516,5.323048466);(91.01838972,0.822663555);(93.03403978,1.133399828);(105.0340398,3.166779839);(111.008219,1.567328817);(115.0183897,4.177080232);(117.0340398,4.334065079);(119.0496898,13.24412498);(121.0289544,0.7872178646);(129.0187836,1.629224865);(131.0496898,2.789038948);(133.0289544,1.158877032);(145.0289544,5.595722321);(147.0446045,12.76523769);(149.0602545,0.9667548216);(161.0602545,1.283485918);(163.0395191,1.74077177);(187.0395191,1.681036621);(205.0500838,1.951646148) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (17.00273965,0.2014409783);(29.00273965,0.2134578623);(31.01838972,0.0820983157);(41.00273965,0.0982990324);(44.99765427,0.6214551623);(56.99765427,0.2347446219);(59.01330434,0.5870133204);(67.01838972,0.0359078402);(72.99256889,0.1154480136);(75.00821896,6.680664357);(77.02386902,0.0528871885);(93.03403978,0.10275868);(103.0031336,0.1035402532);(103.0183897,0.0143925747);(117.0340398,0.2931914307);(127.0031336,0.0136458719);(129.0340398,0.0848738298);(143.0133043,0.7014843821);(145.0289544,31.2928348);(147.0446045,0.4090211419);(153.0187836,0.0169046962);(159.0446045,0.1422055151);(161.023869,2.797390583);(175.0395191,1.286709022);(177.0551691,3.939593353);(179.0344337,0.0220919877);(189.0187836,0.0502225379);(191.0344337,0.0910865173);(195.0293483,0.0507679788);(203.0344337,1.611676255);(221.0449984,48.0521919) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (15.0234751,0.6934919211);(17.00273965,0.0839462276);(29.00273965,0.8943520717);(31.01838972,0.3153919808);(41.00273965,0.2757176193);(44.99765427,0.5983912054);(56.99765427,1.005790685);(59.01330434,2.235703881);(72.99256889,0.5058542293);(75.00821896,13.89456169);(77.02386902,0.2429393628);(84.99256889,0.0825040918);(93.03403978,0.1962743267);(103.0031336,1.149753058);(103.0183897,0.2185913103);(117.0340398,1.237330899);(129.0340398,0.458958996);(143.0133043,1.801043206);(145.0289544,36.97011821);(147.0446045,0.7873462858);(159.0446045,1.036456554);(161.023869,2.765041027);(175.0395191,2.682507917);(177.0187836,0.0934359753);(177.0551691,5.701434824);(179.0344337,0.1830907342);(189.0187836,0.3186957219);(191.0344337,0.1531611265);(195.0293483,0.1311373346);(203.0344337,2.830381415);(221.0449984,20.45659611) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (15.0234751,0.9907206284);(29.00273965,4.506769029);(31.01838972,1.208995807);(41.00273965,3.92986436);(44.99765427,0.7546277126);(56.99765427,8.832669106);(59.01330434,3.863115576);(67.01838972,0.7355475755);(72.99256889,1.036501022);(75.00821896,7.144724022);(77.00273965,0.6339549532);(84.99256889,1.020978205);(91.01838972,0.5591446401);(93.03403978,1.050042723);(103.0031336,0.7294083111);(103.0183897,1.659121733);(105.0340398,0.4368464495);(113.0027397,1.250705871);(115.0183897,1.333424665);(116.9976543,0.6402339059);(117.0340398,4.963540305);(129.0340398,2.828028679);(143.0133043,3.847706011);(145.0289544,33.19729058);(147.0446045,2.359154942);(159.0446045,2.271940616);(161.023869,3.032570755);(175.0395191,1.467624619);(177.0551691,0.8921589583);(185.023869,0.452067307);(203.0344337,2.370520936) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (119.04914,9.48);(119.04914,9.48);(119.04914,9.48);(119.04914,9.48);(129.03349,9.72);(129.03349,9.72);(147.04406,100.0);(147.04406,100.0);(147.04406,100.0);(147.04406,100.0);(147.04406,100.0);(205.04954,10.68);(205.04954,10.68);(205.04954,10.68);(205.04954,10.68);(205.04954,10.68);(205.04954,10.68);(223.0601,8.1);(223.0601,8.1);(223.0601,8.1);(223.0601,8.1) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (41.00219,9.71);(43.01784,5.38);(59.01276,16.76);(59.01276,16.76);(59.01276,16.76);(77.03858,5.38);(91.05423,7.94);(101.03858,7.04);(105.03349,15.23);(105.03349,15.23);(107.04914,8.06);(107.04914,8.06);(119.04914,79.35);(119.04914,79.35);(119.04914,79.35);(119.04914,79.35);(121.06479,7.03);(121.06479,7.03);(121.06479,7.03);(121.06479,7.03);(129.03349,12.14);(129.03349,12.14);(131.04914,9.75);(131.04914,9.75);(133.06479,25.23);(133.06479,25.23);(145.02841,21.71);(145.02841,21.71);(145.02841,21.71);(145.02841,21.71);(145.02841,21.71);(147.04406,100.0);(147.04406,100.0);(147.04406,100.0);(147.04406,100.0);(147.04406,100.0);(149.05971,8.13);(149.05971,8.13);(149.05971,8.13);(149.05971,8.13);(175.03897,7.27);(175.03897,7.27);(177.05462,14.84);(177.05462,14.84);(177.05462,14.84);(177.05462,14.84);(187.03897,7.01);(187.03897,7.01);(195.06519,7.45);(205.04954,19.86);(205.04954,19.86);(205.04954,19.86);(205.04954,19.86);(205.04954,19.86);(205.04954,19.86);(223.0601,14.33);(223.0601,14.33);(223.0601,14.33);(223.0601,14.33) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (43.01784,27.7);(61.02841,14.0);(61.02841,14.0);(65.03858,43.96);(75.02293,59.66);(77.03858,66.1);(79.05423,17.35);(79.05423,17.35);(89.03858,16.13);(91.01784,16.46);(91.05423,51.58);(93.03349,21.99);(93.03349,21.99);(93.03349,21.99);(101.03858,37.88);(107.04914,13.69);(107.04914,13.69);(117.03349,42.11);(117.03349,42.11);(117.03349,42.11);(119.04914,100.0);(119.04914,100.0);(119.04914,100.0);(119.04914,100.0);(129.03349,12.01);(129.03349,12.01);(131.04914,14.1);(131.04914,14.1);(145.02841,23.92);(145.02841,23.92);(145.02841,23.92);(145.02841,23.92);(145.02841,23.92);(147.04406,13.37);(147.04406,13.37);(147.04406,13.37);(147.04406,13.37);(147.04406,13.37) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (119.05024,100.0);(119.05024,100.0);(119.05024,100.0);(119.05024,100.0);(145.0295,7.23);(145.0295,7.23);(145.0295,7.23);(177.05572,17.92);(177.05572,17.92);(221.04555,17.81);(221.04555,17.81);(221.04555,17.81);(221.04555,17.81) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (41.00329,5.32);(59.01385,7.9);(59.01385,7.9);(59.01385,7.9);(75.00877,9.46);(93.03459,5.21);(93.03459,5.21);(101.03967,8.25);(117.03459,5.99);(117.03459,5.99);(117.03459,5.99);(119.05024,100.0);(119.05024,100.0);(119.05024,100.0);(119.05024,100.0);(145.0295,14.03);(145.0295,14.03);(145.0295,14.03);(175.04007,5.41);(177.05572,15.32);(177.05572,15.32);(221.04555,10.07);(221.04555,10.07);(221.04555,10.07);(221.04555,10.07) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (51.02402,9.26);(65.03967,14.47);(93.03459,23.63);(93.03459,23.63);(101.03967,27.92);(117.03459,64.18);(117.03459,64.18);(117.03459,64.18);(119.05024,100.0);(119.05024,100.0);(119.05024,100.0);(119.05024,100.0) |
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