4-Hydroxycoumarin
precursor
Showing entry for 4-Hydroxycoumarin
Identification
- PhytoHub ID
- PHUB000233
- Name
- 4-Hydroxycoumarin
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 150.177
- Monoisotopic Mass
- 150.068079562
- Chemical Formula
- C9H10O2
- IUPAC Name
- 4-[(1E)-3-hydroxyprop-1-en-1-yl]phenol
- InChI Key
- PTNLHDGQWUGONS-OWOJBTEDSA-N
- InChI Identifier
InChI=1S/C9H10O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-6,10-11H,7H2/b2-1+
- SMILES
OC\C=C\C1=CC=C(O)C=C1
- Structure
Structure for 4-Hydroxycoumarin
Calculated Properties
- Solubility (ALOGPS)
- 6.97e+00 g/l
- LogS (ALOGPS)
- -1.33
- LogP (ALOGPS)
- 1.55
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 2
- Polar Surface Area
- 40.46
- Refractivity
- 45.1734
- Polarizability
- 16.34932935620226
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.5262025042442593
- pKa (strongest acidic)
- 9.510114196257495
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Coumarins and Furanocoumarins
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Cinnamyl alcohols
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Not Available
- Direct Parent Name
- Cinnamyl alcohols
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "Hydrocarbon derivatives", "Primary alcohols", "Styrenes"]
- External Descriptor Annotations
- ["4-hydroxycinnamyl alcohol", "Paracoumaryl alcohol derivatives", "phenols", "phenylpropanoid"]
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "Alcohol", "Aromatic homomonocyclic compound", "Benzenoid", "Cinnamyl alcohol", "Hydrocarbon derivative", "Monocyclic benzene moiety", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Primary alcohol", "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 | (30.01001472,1.049552066);(31.01783932,2.749316535);(43.01783932,0.8055352638);(79.01783932,0.9242641371);(80.02566392,0.8723150751);(81.03348852,0.9540803577);(91.05422362,0.8613668294);(92.02566392,0.7498065883);(93.03348852,1.386958473);(94.04131312,1.732060647);(95.04913772,1.390362368);(96.05696232,0.9051444367);(104.0256639,1.62758574);(105.0334885,3.183650928);(105.0698728,0.7263443349);(106.0413131,2.099754544);(107.0491377,5.184682747);(108.0569623,1.742675901);(109.0647869,0.8310838734);(117.0334885,1.253369832);(118.0413131,4.953197407);(119.0491377,6.869199521);(120.0569623,5.542509388);(121.0647869,4.432472187);(122.0726115,2.741722142);(132.0569623,6.95552346);(133.0647869,3.762861433);(148.0518764,1.401968989);(149.059701,1.467366865);(150.0675256,8.039382787);(151.0709299,0.8280184972) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (59.03115062,2.006720647);(71.03115062,1.646728597);(73.01041552,1.615868833);(73.04679982,11.6586601);(74.04796012,0.9975876658);(74.05462442,1.201964214);(75.02606472,4.03653836);(75.06244902,1.798191004);(89.04171392,6.724915197);(90.04953852,1.201497981);(91.05736312,3.014346471);(103.0573631,1.474089188);(153.0730123,0.7404995704);(177.0730123,1.33521945);(179.0886615,2.433189892);(181.1043107,0.8077405682);(190.0808369,0.8369939185);(191.0886615,2.693464437);(192.0964861,1.331550953);(193.1043107,2.951613522);(204.0964861,1.336457989);(205.1043107,4.710581755);(206.1066868,0.8850550478);(207.0835756,2.05022934);(221.0992248,2.855682212);(222.1070494,1.676265627);(223.114874,1.522477411);(278.1152748,0.8983528706);(279.1230994,6.979143756);(280.1250329,1.829817911);(294.1465732,0.93959812) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (30.01001472,1.049552066);(31.01783932,2.749316535);(43.01783932,0.8055352638);(79.01783932,0.9242641371);(80.02566392,0.8723150751);(81.03348852,0.9540803577);(91.05422362,0.8613668294);(92.02566392,0.7498065883);(93.03348852,1.386958473);(94.04131312,1.732060647);(95.04913772,1.390362368);(96.05696232,0.9051444367);(104.0256639,1.62758574);(105.0334885,3.183650928);(105.0698728,0.7263443349);(106.0413131,2.099754544);(107.0491377,5.184682747);(108.0569623,1.742675901);(109.0647869,0.8310838734);(117.0334885,1.253369832);(118.0413131,4.953197407);(119.0491377,6.869199521);(120.0569623,5.542509388);(121.0647869,4.432472187);(122.0726115,2.741722142);(132.0569623,6.95552346);(133.0647869,3.762861433);(148.0518764,1.401968989);(149.059701,1.467366865);(150.0675256,8.039382787);(151.0709299,0.8280184972) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (45.0334912,1.972127525);(105.0334912,6.328580026);(107.0491413,3.333702045);(119.0491413,3.21594904);(133.0647913,39.15603359);(151.075356,35.58071167) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (39.02292652,3.812591303);(41.00219107,3.312450858);(43.01784114,2.246955865);(57.0334912,2.268446023);(105.0334912,7.252208037);(105.0698767,2.199626124);(107.0491413,3.465880749);(115.0542266,1.703696714);(119.0491413,2.620817235);(133.0647913,37.29072485);(151.075356,14.45803491) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (25.00727645,2.859407272);(27.02292652,2.322456897);(39.02292652,5.913683567);(41.00219107,1.915803813);(43.01784114,1.844595606);(49.00727645,1.927450524);(51.02292652,2.03211824);(63.02292652,2.030170622);(65.03857658,2.423586776);(75.02292652,2.900844942);(77.03857658,6.069499091);(79.01784114,1.829691112);(79.05422664,3.258970329);(89.03857658,3.51388033);(91.05422664,6.463443704);(101.0385766,3.692289316);(103.0542266,3.712601333);(105.0334912,7.545233067);(105.0698767,6.905952947);(107.0491413,3.956214871);(115.0542266,2.778728307);(133.0647913,5.363334786) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (17.00328823,1.108825561);(117.0345884,1.194903322);(119.0502384,13.61370078);(121.0658885,1.017935721);(131.0502384,10.43699683);(149.0608031,70.15899054) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (17.00328823,2.476311479);(117.0345884,2.859890746);(119.0502384,18.4477591);(121.0658885,2.725790358);(131.0502384,18.59479626);(149.0608031,41.23123846) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (29.00328823,3.147566823);(41.00328823,5.870039948);(43.0189383,13.79193805);(77.03967374,3.363153886);(89.03967374,2.957296997);(93.03458836,3.65535158);(101.0396737,3.18688774);(103.0553238,4.184946804);(105.0345884,7.724454582);(107.0502384,4.117994741);(117.0345884,4.684165272);(119.0502384,7.752157084);(131.0502384,12.48861377);(149.0608031,3.387117452) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (105.03349,11.33);(105.03349,11.33);(105.03349,11.33);(105.03349,11.33);(107.04914,100.0);(107.04914,100.0);(107.04914,100.0);(107.04914,100.0);(107.04914,100.0);(109.06479,9.59);(109.06479,9.59);(109.06479,9.59);(109.06479,9.59);(133.06479,92.8);(133.06479,92.8);(133.06479,92.8);(133.06479,92.8);(149.05971,11.54);(149.05971,11.54);(151.07536,40.8);(151.07536,40.8);(151.07536,40.8);(151.07536,40.8) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (65.03858,26.96);(65.03858,26.96);(77.03858,22.38);(77.03858,22.38);(79.05423,80.52);(79.05423,80.52);(89.03858,22.08);(89.03858,22.08);(91.05423,52.48);(91.05423,52.48);(93.06988,18.23);(105.03349,21.39);(105.03349,21.39);(105.03349,21.39);(105.03349,21.39);(105.06988,36.74);(107.04914,100.0);(107.04914,100.0);(107.04914,100.0);(107.04914,100.0);(107.04914,100.0);(109.06479,17.74);(109.06479,17.74);(109.06479,17.74);(109.06479,17.74);(119.04914,36.09);(119.04914,36.09);(119.04914,36.09);(119.04914,36.09);(121.06479,14.82);(121.06479,14.82);(121.06479,14.82);(121.06479,14.82);(123.08044,86.87);(123.08044,86.87);(133.06479,96.79);(133.06479,96.79);(133.06479,96.79);(133.06479,96.79);(149.05971,28.26);(149.05971,28.26);(151.07536,37.94);(151.07536,37.94);(151.07536,37.94);(151.07536,37.94) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (63.02293,10.73);(65.03858,26.78);(65.03858,26.78);(75.02293,20.93);(75.02293,20.93);(77.03858,69.45);(77.03858,69.45);(79.05423,100.0);(79.05423,100.0);(89.03858,8.52);(89.03858,8.52);(91.05423,21.8);(91.05423,21.8);(105.03349,10.8);(105.03349,10.8);(105.03349,10.8);(105.03349,10.8);(105.06988,19.7);(107.04914,28.54);(107.04914,28.54);(107.04914,28.54);(107.04914,28.54);(107.04914,28.54);(115.05423,21.69) | |
| 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);(149.0608,67.22);(149.0608,67.22);(149.0608,67.22);(149.0608,67.22) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (101.03967,9.1);(103.05532,12.82);(107.05024,45.31);(107.05024,45.31);(107.05024,45.31);(117.03459,18.84);(117.03459,18.84);(117.03459,18.84);(119.05024,83.02);(119.05024,83.02);(119.05024,83.02);(119.05024,83.02);(131.05024,100.0);(131.05024,100.0);(131.05024,100.0);(149.0608,45.57);(149.0608,45.57);(149.0608,45.57);(149.0608,45.57) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (49.00837,6.56);(51.02402,10.16);(63.02402,6.09);(65.03967,16.36);(65.03967,16.36);(89.03967,6.63);(93.03459,25.93);(93.03459,25.93);(101.03967,27.32);(117.03459,33.93);(117.03459,33.93);(117.03459,33.93);(119.05024,100.0);(119.05024,100.0);(119.05024,100.0);(119.05024,100.0);(131.05024,6.79);(131.05024,6.79);(131.05024,6.79) |
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