Coumarin
precursor
Showing entry for Coumarin
Identification
- PhytoHub ID
- PHUB000238
- Name
- Coumarin
- Systematic Name
- Not Available
- Synonyms
- 1,2-Benzopyrone
- CAS Number
- Not Available
- Average Mass
- 146.145
- Monoisotopic Mass
- 146.036779433
- Chemical Formula
- C9H6O2
- IUPAC Name
- 2H-chromen-2-one
- InChI Key
- ZYGHJZDHTFUPRJ-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
- SMILES
O=C1OC2=CC=CC=C2C=C1
- Structure
Structure for Coumarin
Calculated Properties
- Solubility (ALOGPS)
- 1.00e+00 g/l
- LogS (ALOGPS)
- -2.16
- LogP (ALOGPS)
- 1.72
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 0
- Polar Surface Area
- 26.3
- Refractivity
- 41.54860000000001
- Polarizability
- 14.362215597078222
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -6.940141845991088
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 2
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- Yes
- MDDR-like Rule
- No
External Links
- ChEBI
- 28794
- PubChem
- 323
- Chemistry Dashboard
- DTXSID7020348
- KNApSAcK
- C00002460
- MetaboLights
- MTBLC28794
- Phenol-Explorer
- 635
- PeakForestCompound
- 000211
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Coumarins and Furanocoumarins
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Coumarins and derivatives
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Not Available
- Direct Parent Name
- Coumarins and derivatives
- Alternative Parent Names
- ["1-benzopyrans", "Benzenoids", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Lactones", "Organic oxides", "Organooxygen compounds", "Oxacyclic compounds", "Pyranones and derivatives"]
- External Descriptor Annotations
- ["Phenylpropanoids", "a coumarin", "coumarins"]
- Substituent Names
- ["1-benzopyran", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Coumarin", "Heteroaromatic compound", "Hydrocarbon derivative", "Lactone", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Pyran", "Pyranone"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| GC-MS | GC-MS | Not Available | Not Available | View Spectrum | (76.0,0.01);(77.0,0.023);(78.0,0.01);(79.0,0.028);(80.0,0.006);(86.0,0.026);(87.0,0.009);(89.0,0.571);(90.0,0.6);(91.0,0.02);(92.0,0.022);(115.0,0.002);(118.0,1.0);(119.0,0.073);(131.0,0.04);(132.0,0.005);(146.0,0.604);(398.0,0.001);(408.0,0.001);(523.0,0.003);(584.0,0.002) | |
| GC-MS | EI-B | positive | Not Available | View Spectrum | (17.0,2.3);(18.0,8.1);(26.0,1.7);(27.0,4.7);(31.0,2.3);(32.0,1.2);(37.0,2.3);(38.0,9.3);(39.0,14.5);(49.0,1.2);(50.0,7.0);(51.0,8.1);(53.0,1.2);(59.0,7.0);(61.0,4.1);(62.0,10.5);(63.0,26.7);(64.0,8.1);(74.0,1.2);(75.0,2.3);(76.0,1.2);(86.0,1.7);(87.0,1.7);(89.0,27.3);(90.0,37.8);(91.0,2.9);(92.0,2.3);(118.0,88.9);(119.0,6.4);(146.0,99.99);(147.0,11.1) | |
| GC-MS | EI-B | positive | Not Available | View Spectrum | (39.0,7.7);(45.0,4.0);(50.0,3.6);(51.0,0.59);(62.0,8.3);(63.0,28.9);(64.0,8.7);(89.0,3.25);(90.0,35.4);(118.0,99.99);(119.0,7.1);(146.0,7.28);(147.0,5.9) | |
| GC-MS | EI-B | positive | Not Available | View Spectrum | (26.0,2.74);(27.0,2.51);(28.0,2.79);(29.0,1.37);(31.0,1.59);(37.0,4.7);(38.0,10.36);(39.0,14.87);(40.0,2.84);(43.0,4.19);(44.0,2.18);(45.0,7.34);(49.0,2.02);(50.0,10.37);(51.0,12.6);(52.0,1.33);(53.0,2.31);(59.0,6.91);(61.0,5.77);(62.0,13.84);(63.0,32.86);(64.0,13.03);(73.0,1.64);(74.0,4.11);(75.0,2.97);(76.0,1.21);(85.0,1.44);(86.0,2.57);(87.0,2.19);(88.0,1.18);(89.0,41.26);(90.0,50.0);(91.0,4.17);(92.0,3.0);(118.0,99.99);(119.0,10.51);(146.0,82.85);(147.0,9.73) | |
| GC-MS | GC-MS | Not Available | Not Available | View Spectrum | (76.0,0.01);(77.0,0.023);(78.0,0.01);(79.0,0.028);(80.0,0.006);(86.0,0.026);(87.0,0.009);(89.0,0.571);(90.0,0.6);(91.0,0.02);(92.0,0.022);(115.0,0.002);(118.0,1.0);(119.0,0.073);(131.0,0.04);(132.0,0.005);(146.0,0.604);(398.0,0.001);(408.0,0.001);(523.0,0.003);(584.0,0.002) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (39.99436552,1.264832366);(41.00219012,2.196313828);(49.00727602,1.08702458);(50.01510062,1.096307539);(51.99436552,1.312004516);(53.00219012,1.229331698);(74.01510062,1.541351795);(75.02292522,1.240516765);(76.03074982,1.098108169);(77.03857442,1.101432165);(86.01510062,1.736141273);(88.03074982,1.68682848);(90.04639902,1.41578428);(94.04131312,1.608589578);(100.0307498,4.62359532);(101.0385744,2.542532932);(102.046399,10.52114501);(104.0256639,2.403227434);(105.0334885,1.940934363);(116.0256639,4.023288654);(117.0334885,8.155793352);(118.0049288,2.877540586);(118.0413131,11.7202879);(119.0127534,1.007728219);(119.044701,1.064511227);(120.020578,3.876197611);(121.0284026,1.9993772);(128.0256639,2.611145087);(129.0334885,2.103402937);(146.0362272,17.15784436);(147.0396146,1.756880767) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (26.01510062,1.101695751);(41.00219012,1.460127257);(49.00727602,1.680810056);(50.01510062,1.178716639);(51.02292522,1.210512582);(51.99436552,1.17416007);(53.00219012,1.100173189);(74.01510062,1.225837096);(75.02292522,1.323698386);(86.01510062,1.284172888);(87.02292522,1.26811295);(88.03074982,1.187357019);(89.03857442,1.143428945);(94.04131312,1.439584718);(100.0307498,4.958715356);(101.0385744,2.48936477);(102.046399,10.16581586);(104.0256639,1.622294104);(105.0334885,1.374757079);(116.0256639,2.867978612);(117.0334885,1.750104551);(118.0049288,2.091447639);(118.0413131,7.867041177);(119.0127534,1.035048728);(120.020578,3.63821145);(121.0284026,2.097455164);(128.0256639,1.450935392);(129.0334885,1.084226891);(146.0362272,16.20466837);(147.0396146,1.659280129) | |
| LC-MS/MS | Quattro_QQQ | Positive | low | View Spectrum | (91.0,3.822);(103.0,13.401);(147.0,100.0) | |
| LC-MS/MS | Quattro_QQQ | Positive | med | View Spectrum | (65.0,16.435);(77.0,30.429);(91.0,100.0);(103.0,22.158);(147.0,5.859) | |
| LC-MS/MS | Quattro_QQQ | Positive | high | View Spectrum | (39.0,10.563);(41.0,8.078);(51.0,11.232);(63.0,5.146);(65.0,100.0);(75.0,9.242);(77.0,22.348);(91.0,47.341) | |
| LC-MS/MS | EI-B (HITACHI RMU-7L) | Positive | Not Available | View Spectrum | (17.0,0.023023023);(18.0,0.0810810811);(26.0,0.017017017);(27.0,0.047047047);(31.0,0.023023023);(32.0,0.012012012);(37.0,0.023023023);(38.0,0.0930930931);(39.0,0.1451451451);(49.0,0.012012012);(50.0,0.0700700701);(51.0,0.0810810811);(53.0,0.012012012);(59.0,0.0700700701);(61.0,0.041041041);(62.0,0.1051051051);(63.0,0.2672672673);(64.0,0.0810810811);(74.0,0.012012012);(75.0,0.023023023);(76.0,0.012012012);(86.0,0.017017017);(87.0,0.017017017);(89.0,0.2732732733);(90.0,0.3783783784);(91.0,0.029029029);(92.0,0.023023023);(118.0,0.8898898899);(119.0,0.0640640641);(146.0,1.0);(147.0,0.1111111111) | |
| LC-MS/MS | EI-B (HITACHI RMU-6M) | Positive | Not Available | View Spectrum | (39.0,0.0770770771);(45.0,0.04004004);(50.0,0.036036036);(51.0,0.006006006);(62.0,0.0830830831);(63.0,0.2892892893);(64.0,0.0870870871);(89.0,0.033033033);(90.0,0.3543543544);(118.0,1.0);(119.0,0.0710710711);(146.0,0.0730730731);(147.0,0.0590590591) | |
| LC-MS/MS | EI-B (JEOL JMS-AX-505-H) | Positive | Not Available | View Spectrum | (26.0,0.027027027);(27.0,0.025025025);(28.0,0.028028028);(29.0,0.014014014);(31.0,0.016016016);(37.0,0.047047047);(38.0,0.1041041041);(39.0,0.1491491491);(40.0,0.028028028);(43.0,0.042042042);(44.0,0.022022022);(45.0,0.0730730731);(49.0,0.02002002);(50.0,0.1041041041);(51.0,0.1261261261);(52.0,0.013013013);(53.0,0.023023023);(59.0,0.0690690691);(61.0,0.0580580581);(62.0,0.1381381381);(63.0,0.3293293293);(64.0,0.1301301301);(73.0,0.016016016);(74.0,0.041041041);(75.0,0.03003003);(76.0,0.012012012);(85.0,0.014014014);(86.0,0.026026026);(87.0,0.022022022);(88.0,0.012012012);(89.0,0.4134134134);(90.0,0.5005005005);(91.0,0.042042042);(92.0,0.03003003);(118.0,1.0);(119.0,0.1051051051);(146.0,0.8298298298);(147.0,0.0970970971) | |
| LC-MS/MS | DI-ESI-qTof | Positive | Not Available | View Spectrum | (115.05304,446.0);(132.079346,396.0);(133.096115,163.0);(147.043961,474.0);(765.726501,261.0);(1081.162354,105.0) | |
| LC-MS/MS | Linear Ion Trap | negative | Not Available | View Spectrum | (57.001447,1.00935);(58.991172,7.109268);(70.998141,1.025897);(73.024013,3.59589);(83.019197,7.839509);(85.009695,1.104137);(86.996473,1.652792);(89.00521,100.0);(99.059664,10.769155);(101.032523,10.217679);(113.003455,0.965818);(115.028499,0.741185);(117.042475,7.013523);(127.047917,14.764058) | |
| LC-MS/MS | LC-ESI-QTOF | positive | Not Available | View Spectrum | (103.0543,1.611989);(147.0443,100.0);(148.0476,10.871149);(150.1126,1.889872) | |
| LC-MS/MS | LC-ESI-QTOF | positive | Not Available | View Spectrum | (91.054,16.345268);(92.0574,1.284994);(103.0541,36.670221);(104.0574,3.22604);(119.049,1.149446);(147.044,100.0);(148.0473,9.958251) | |
| LC-MS/MS | LC-ESI-QTOF | positive | Not Available | View Spectrum | (77.0377,1.651743);(91.0542,100.0);(92.0577,11.701295);(95.0492,3.607754);(102.0462,2.008172);(103.0543,64.791793);(104.0573,5.607233);(105.0448,14.170216);(119.049,1.660436);(129.0451,2.26028);(147.0443,36.703469);(148.0476,3.677302) | |
| LC-MS/MS | LC-ESI-QTOF | positive | Not Available | View Spectrum | (77.0373,2.953953);(91.0541,100.0);(92.0573,10.964379);(95.0489,3.996525);(101.0385,2.32841);(102.0461,3.475239);(103.0544,14.404865);(105.0448,21.112076);(129.0448,6.967854);(147.0442,3.631625) | |
| LC-MS/MS | LC-ESI-QTOF | positive | Not Available | View Spectrum | (91.0539,100.0);(92.057,7.581086);(95.0487,7.581086);(105.0447,18.327472);(129.045,8.245408) | |
| LC-MS/MS | LC-ESI-QQ | positive | Not Available | View Spectrum | (41.0,0.28317);(42.0,1.05106);(43.0,0.16118);(44.0,0.2061);(45.0,0.86296);(51.0,0.21613);(55.0,0.31778);(56.0,0.37458);(57.0,0.97517);(60.0,2.28276);(61.0,0.12728);(63.0,0.39228);(65.0,12.61248);(69.0,0.71009);(70.0,0.64404);(73.0,0.4885);(75.0,0.1847);(77.0,26.11513);(79.0,0.21151);(83.0,0.76866);(84.0,1.75146);(85.0,0.21139);(87.0,0.17784);(88.0,0.14713);(91.0,100.0);(92.0,0.36259);(93.0,0.13571);(98.0,0.12192);(101.0,0.14281);(102.0,2.72939);(103.0,54.28623);(105.0,0.69048);(106.0,2.83292);(109.0,0.24686);(110.0,0.31052);(111.0,1.71175);(115.0,0.18958);(117.0,0.15028);(119.0,0.84746);(124.0,0.21432);(128.0,0.20127);(129.0,0.26687);(130.0,0.16093);(132.0,0.21096);(144.0,0.11308);(147.0,19.40803) | |
| LC-MS/MS | LC-ESI-QQ | positive | Not Available | View Spectrum | (41.0,0.73815);(42.0,0.811);(43.0,0.37384);(44.0,0.40849);(45.0,0.92623);(51.0,0.50059);(55.0,0.62397);(57.0,0.89115);(60.0,2.38688);(61.0,0.12505);(63.0,0.72845);(64.0,0.11374);(65.0,15.3039);(67.0,0.22809);(68.0,0.13185);(69.0,0.72497);(70.0,0.45449);(71.0,0.34097);(74.0,0.23086);(75.0,0.51316);(77.0,26.79387);(79.0,0.2933);(81.0,0.36543);(84.0,1.3321);(88.0,0.57212);(91.0,100.0);(92.0,0.16605);(93.0,0.15542);(101.0,0.29232);(102.0,1.87975);(103.0,44.22035);(106.0,2.35394);(110.0,0.28708);(111.0,1.46629);(115.0,0.19955);(116.0,0.66097);(119.0,1.11137);(124.0,0.25449);(127.0,0.11591);(128.0,0.29256);(129.0,0.4109);(147.0,8.08223) | |
| LC-MS/MS | LC-ESI-QQ | positive | Not Available | View Spectrum | (39.0,0.2408);(40.0,0.16007);(41.0,0.45619);(42.0,0.71283);(43.0,0.50045);(44.0,0.60255);(45.0,0.75501);(47.0,0.18095);(51.0,0.70354);(55.0,0.45757);(56.0,0.4006);(57.0,1.09192);(60.0,1.10865);(61.0,0.25841);(63.0,1.15842);(64.0,0.22591);(65.0,28.92676);(67.0,0.56015);(69.0,0.63159);(75.0,0.18186);(77.0,28.28937);(82.0,0.12696);(84.0,1.44521);(85.0,0.19103);(91.0,100.0);(97.0,0.22697);(101.0,0.51298);(102.0,1.15793);(103.0,17.35203);(106.0,0.80813);(107.0,0.12484);(109.0,0.15024);(111.0,0.51745);(117.0,0.13066);(119.0,0.52044);(129.0,0.30165);(132.0,0.41595);(147.0,2.31583) | |
| LC-MS/MS | LC-ESI-QTOF | positive | Not Available | View Spectrum | (103.0545,35.927152);(147.0437,100.0) | |
| LC-MS/MS | LC-ESI-QTOF | positive | Not Available | View Spectrum | (102.049,5.440158);(103.054,100.0);(103.0839,4.055391);(147.0438,25.12364) | |
| LC-MS/MS | LC-ESI-QTOF | positive | Not Available | View Spectrum | (423.5989,21.0);(782.2591,23.0) | |
| LC-MS/MS | Linear Ion Trap | positive | Not Available | View Spectrum | (54.964964,2.214058);(58.952877,0.589752);(66.977612,0.879736);(68.943692,29.663287);(78.936984,100.0);(80.990311,1.484621);(90.989632,13.366299);(93.00298,1.739469);(102.985989,8.499797);(105.01962,60.9033);(105.921954,1.695851);(107.04058,5.014031);(117.032705,1.921708);(118.028827,0.588039);(119.039231,84.426093);(129.009619,7.427046);(130.018974,1.33816);(131.04199,1.174083);(132.066872,11.476694) | |
| LC-MS/MS | Linear Ion Trap | positive | Not Available | View Spectrum | (54.970571,1.314252);(58.962954,0.699912);(66.977844,0.555413);(68.986281,0.889268);(78.979733,0.590913);(81.00615,1.022706);(84.021179,2.283972);(91.00882,9.071779);(93.0272,0.934282);(101.022298,0.50347);(102.991182,5.901678);(105.035847,36.042474);(107.058879,2.475677);(114.974626,4.185662);(117.044032,1.445201);(119.056958,49.790977);(129.02952,24.634265);(130.0675,100.0);(131.063314,0.710733);(132.087145,5.472191) | |
| LC-MS/MS | LC-ESI-QFT | positive | Not Available | View Spectrum | (77.0386,0.198409);(91.0542,8.362472);(95.0491,0.387376);(102.0464,0.15229);(103.0542,26.710089);(105.0446,0.114089);(119.0492,0.36203);(147.0439,100.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (103.0543,1.61);(147.0443,100.0);(148.0476,10.87);(150.1126,1.89) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (91.054,16.35);(92.0574,1.28);(103.0541,36.67);(104.0574,3.23);(119.049,1.15);(147.044,100.0);(148.0473,9.96) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (77.0377,1.65);(91.0542,100.0);(92.0577,11.7);(95.0492,3.61);(102.0462,2.01);(103.0543,64.79);(104.0573,5.61);(105.0448,14.17);(119.049,1.66);(129.0451,2.26);(147.0443,36.7);(148.0476,3.68) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (77.0373,2.95);(91.0541,100.0);(92.0573,10.96);(95.0489,4.0);(101.0385,2.33);(102.0461,3.48);(103.0544,14.4);(105.0448,21.11);(129.0448,6.97);(147.0442,3.63) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (65.03884,9.3);(77.03868,20.6);(91.05438,100.0);(103.05438,68.4);(147.04409,24.9) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (91.05442,5.1);(103.05464,18.0);(147.04431,100.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (91.0539,100.0);(92.057,7.58);(95.0487,7.58);(105.0447,18.33);(129.045,8.25) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (77.04819,100.0);(91.05505,100.0);(147.04301,100.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (51.02208,1.1);(65.0383,11.8);(77.0384,19.5);(91.05396,100.0);(102.04677,1.1);(103.05408,55.1);(147.04418,26.9) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (65.0389,1.2);(77.03786,1.3);(91.05422,12.3);(103.05426,24.5);(147.04423,100.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (77.0373,3.0);(91.0541,100.0);(92.0573,11.01);(95.0489,4.0);(101.0385,2.3);(102.0461,3.5);(103.0544,14.41);(105.0448,21.12);(129.0448,7.01);(147.0442,3.6) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (423.5989,91.3);(782.2591,100.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (102.049,5.44);(103.054,100.0);(103.0839,4.06);(147.0438,25.12) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (91.0542,8.36);(103.0542,26.71);(147.0439,100.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (39.02288,6.5);(41.03862,1.5);(51.02286,12.6);(63.0231,3.7);(65.03869,100.0);(75.02357,4.2);(77.03868,23.0);(89.0374,1.8);(91.05467,39.2);(103.05482,1.5) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (39.02238,7.3);(41.0384,5.8);(43.01705,1.1);(51.0225,18.8);(63.02282,3.8);(65.03852,100.0);(75.02229,5.8);(77.03854,20.8);(91.05415,56.9);(102.04528,1.1);(103.05422,1.7) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (103.0545,35.93);(147.0437,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (31.01838972,0.0011152546);(44.99765427,0.0291935333);(51.0234751,0.1948809571);(53.03912516,0.0000155689);(55.01838972,0.0212114148);(75.0234751,0.0000412403);(77.03912516,0.000165652);(79.01838972,0.0000897078);(91.01838972,0.000112644);(93.03403978,0.2831096949);(95.01330434,0.0000498742);(97.0289544,0.0236574786);(103.0183897,0.0001389298);(103.0547752,0.2044531813);(117.0340398,0.0189675703);(121.0289544,0.1939453675);(147.0446045,99.02885193) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (31.01838972,0.0456911742);(44.99765427,0.0184123827);(51.0234751,1.077867367);(53.03912516,0.0075490807);(55.01838972,0.1082350225);(75.0234751,0.0395071977);(77.03912516,0.0845714071);(79.01838972,0.0037355449);(91.01838972,0.0124670847);(93.03403978,0.6879569392);(95.01330434,0.0000550798);(97.0289544,0.147324001);(103.0183897,0.0049387071);(103.0547752,7.849954402);(117.0340398,3.657025325);(121.0289544,1.207645311);(147.0446045,85.04706397) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (31.01838972,0.2609915659);(44.99765427,0.9482686349);(51.0234751,8.666646802);(53.03912516,0.9800820853);(55.01838972,5.200665476);(75.0234751,3.937628341);(77.03912516,5.772302101);(79.01838972,0.5692999539);(91.01838972,0.3088159681);(93.03403978,4.462803551);(95.01330434,0.1695854453);(97.0289544,0.503938554);(103.0183897,0.4413182962);(103.0547752,42.72172839);(117.0340398,4.778778657);(121.0289544,3.402562281);(147.0446045,16.8745839) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (25.00782503,0.0022072724);(29.00273965,0.0013649227);(41.00273965,0.0003995853);(49.00782503,0.0034457314);(51.0234751,0.0010376062);(53.00273965,0.045494444);(65.00273965,0.0002110148);(68.99765427,0.0000040232);(73.00782503,0.0006580208);(75.0234751,0.0095010854);(77.00273965,0.0000846465);(89.00273965,0.0000059332);(91.01838972,1.243669431);(92.99765427,0.0001912709);(95.01330434,0.0647465953);(101.0391252,9.900608555);(115.0183897,0.0112130213);(119.0133043,0.2529667577);(145.0289544,88.46219008) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (25.00782503,0.0032715903);(29.00273965,0.0824749043);(41.00273965,0.0038667808);(49.00782503,0.0264579206);(51.0234751,0.0037910167);(53.00273965,0.3220552792);(65.00273965,0.0004689265);(68.99765427,0.0017941363);(73.00782503,0.0193977943);(75.0234751,0.1008768753);(77.00273965,0.0007624401);(89.00273965,0.0005161747);(91.01838972,0.318625689);(92.99765427,0.0005710557);(95.01330434,0.0940106775);(101.0391252,23.28632072);(115.0183897,0.1737292315);(119.0133043,0.5688673635);(145.0289544,74.99214142) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (25.00782503,0.1356367273);(29.00273965,0.7059501661);(41.00273965,1.286708057);(49.00782503,2.354985772);(51.0234751,0.7731773473);(53.00273965,0.5764398448);(65.00273965,0.2303890088);(68.99765427,0.1028855053);(73.00782503,0.9189458752);(75.0234751,4.833806988);(77.00273965,0.1280531357);(89.00273965,0.5888398796);(91.01838972,3.167530066);(92.99765427,0.1519599776);(95.01330434,1.175555563);(101.0391252,63.85765682);(115.0183897,1.921329107);(119.0133043,4.999697049);(145.0289544,12.09045311) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (147.04406,100.0);(147.04406,100.0);(147.04406,100.0);(147.04406,100.0);(147.04406,100.0);(147.04406,100.0);(147.04406,100.0);(147.04406,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (119.04914,19.6);(119.04914,19.6);(119.04914,19.6);(119.04914,19.6);(119.04914,19.6);(119.04914,19.6);(119.04914,19.6);(147.04406,100.0);(147.04406,100.0);(147.04406,100.0);(147.04406,100.0);(147.04406,100.0);(147.04406,100.0);(147.04406,100.0);(147.04406,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (51.02293,48.4);(65.03858,12.84);(75.02293,45.66);(75.02293,45.66);(77.03858,73.67);(77.03858,73.67);(89.03858,34.67);(91.05423,80.21);(101.03858,100.0);(101.03858,100.0);(101.03858,100.0);(101.03858,100.0);(103.05423,29.66);(103.05423,29.66);(103.05423,29.66);(103.05423,29.66);(117.03349,23.34);(117.03349,23.34);(117.03349,23.34);(117.03349,23.34);(117.03349,23.34);(119.04914,62.75);(119.04914,62.75);(119.04914,62.75);(119.04914,62.75);(119.04914,62.75);(119.04914,62.75);(119.04914,62.75);(121.02841,13.25);(121.02841,13.25);(121.02841,13.25);(121.02841,13.25);(121.02841,13.25);(121.02841,13.25);(145.02841,17.04);(145.02841,17.04);(145.02841,17.04);(145.02841,17.04);(145.02841,17.04);(145.02841,17.04);(145.02841,17.04);(145.02841,17.04);(145.02841,17.04);(145.02841,17.04);(145.02841,17.04);(145.02841,17.04);(145.02841,17.04) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (145.0295,100.0);(145.0295,100.0);(145.0295,100.0);(145.0295,100.0);(145.0295,100.0);(145.0295,100.0);(145.0295,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (117.03459,24.26);(117.03459,24.26);(117.03459,24.26);(117.03459,24.26);(117.03459,24.26);(117.03459,24.26);(117.03459,24.26);(145.0295,100.0);(145.0295,100.0);(145.0295,100.0);(145.0295,100.0);(145.0295,100.0);(145.0295,100.0);(145.0295,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (63.02402,26.26);(89.03967,71.56);(93.03459,29.33);(93.03459,29.33);(93.03459,29.33);(93.03459,29.33);(117.03459,100.0);(117.03459,100.0);(117.03459,100.0);(117.03459,100.0);(117.03459,100.0);(117.03459,100.0);(117.03459,100.0);(145.0295,26.04);(145.0295,26.04);(145.0295,26.04);(145.0295,26.04);(145.0295,26.04);(145.0295,26.04);(145.0295,26.04) |
Food Sources
No food source information available
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
| Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Coumarin | Umbelliferone | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | C9H6O3 | 162.031694053 | Detailed Intervention Studies | |||
| Coumarin | Coumaric acid (o-) | human | plasma | host metabolism | 1h-3h | 0.5-2µmol/L | Not Available | C9H8O3 | 164.047344118 | Detailed Intervention Studies | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|