Angelicin
precursor
Showing entry for Angelicin
Identification
- PhytoHub ID
- PHUB000234
- Name
- Angelicin
- Systematic Name
- Not Available
- Synonyms
- Isosporalen
- CAS Number
- Not Available
- Average Mass
- 186.166
- Monoisotopic Mass
- 186.031694053
- Chemical Formula
- C11H6O3
- IUPAC Name
- 2H-furo[2,3-h]chromen-2-one
- InChI Key
- XDROKJSWHURZGO-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C11H6O3/c12-10-4-2-7-1-3-9-8(5-6-13-9)11(7)14-10/h1-6H
- SMILES
[H]C1=C([H])C2=C(O1)C([H])=C([H])C1=C2OC(=O)C([H])=C1[H]
- Structure
Structure for Angelicin
Calculated Properties
- Solubility (ALOGPS)
- 1.48e-01 g/l
- LogS (ALOGPS)
- -3.10
- LogP (ALOGPS)
- 2.03
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 0
- Polar Surface Area
- 39.44
- Refractivity
- 50.3897
- Polarizability
- 17.932255650475984
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.891181088107437
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 3
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- Yes
- 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
- Coumarins and derivatives
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Furanocoumarins
- Direct Parent Name
- Angular furanocoumarins
- Alternative Parent Names
- ["1-benzopyrans", "Benzenoids", "Benzofurans", "Furans", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Lactones", "Organic oxides", "Organooxygen compounds", "Oxacyclic compounds", "Pyranones and derivatives"]
- External Descriptor Annotations
- ["Furanocoumarins", "a small molecule", "furanocoumarin"]
- Substituent Names
- ["1-benzopyran", "Angular furanocoumarin", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzofuran", "Benzopyran", "Furan", "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 | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (23.99945142,0.7952100533);(39.99436552,1.196694518);(41.00219012,1.847866837);(49.00727602,0.896596535);(51.99436552,1.422354627);(53.00219012,1.332728361);(62.01510062,0.9543179674);(90.01001472,4.016217345);(91.01783932,2.134208611);(114.046399,1.002852216);(118.0049288,2.1767185);(119.0127534,0.8465995958);(128.0256639,1.449553272);(129.0334885,1.021396042);(130.0413131,1.794771879);(134.0362272,1.70750699);(140.0256639,5.21817437);(141.0334885,4.630734292);(142.0413131,10.37686037);(143.0446946,1.174807998);(144.020578,2.344740275);(145.0284026,1.516586935);(156.020578,3.718118628);(157.0284026,4.772617935);(158.0362272,12.7587469);(159.0396115,1.449254687);(160.0154921,1.441440329);(168.020578,2.815066569);(169.0284026,1.797116355);(186.0311413,19.01078992);(187.0345255,2.379351092) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (26.01510062,0.9024280403);(27.99436552,0.8050379131);(47.99945142,0.8212260281);(49.00727602,1.443623604);(51.99436552,0.817438178);(63.02292522,0.8221582781);(90.01001472,3.374103316);(91.01783932,1.194833422);(114.046399,1.894882233);(118.0049288,1.806508407);(128.0256639,1.696601067);(129.0334885,2.619036947);(130.0413131,2.208291742);(134.0362272,2.076627223);(140.0256639,4.513702586);(141.0334885,4.296475653);(142.0413131,8.740645989);(143.0446946,0.9895652878);(144.020578,1.578241899);(145.0284026,1.109793499);(156.020578,2.838531887);(157.0284026,2.549685293);(158.0362272,11.89313138);(159.0396115,1.350930192);(160.0154921,0.9957252511);(168.020578,2.558705654);(169.0284026,1.832595313);(186.0311413,11.49235723);(187.0345255,1.438359627) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (43.01838972,0.0009849562);(44.99765427,0.0288705562);(47.01330434,0.0029979502);(51.0234751,0.0000162936);(55.01838972,0.0209702247);(71.01330434,0.0195705456);(93.03403978,0.0000361255);(117.0340398,0.0745053588);(133.0289544,0.280076662);(141.0340398,0.2329989667);(143.0496898,0.2020248106);(145.0289544,0.2946078879);(157.0289544,0.0187629966);(161.023869,0.0902291927);(169.0289544,1.164653753);(187.0395191,97.56869372) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (43.01838972,0.4007033172);(44.99765427,0.0170171358);(47.01330434,0.0275540363);(51.0234751,0.0088458109);(55.01838972,0.0997961221);(71.01330434,0.0275723088);(93.03403978,0.0055487255);(117.0340398,1.157635708);(133.0289544,0.6405025062);(141.0340398,3.981246496);(143.0496898,7.182089079);(145.0289544,3.660069317);(157.0289544,3.395099703);(161.023869,0.1651773635);(169.0289544,2.813341797);(187.0395191,76.41780057) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (43.01838972,0.1984103305);(44.99765427,0.3011274998);(47.01330434,0.127199569);(51.0234751,0.5921876112);(55.01838972,1.616825702);(71.01330434,0.1617292762);(93.03403978,0.2828683416);(117.0340398,8.949952539);(133.0289544,1.787349549);(141.0340398,6.865550625);(143.0496898,12.29101628);(145.0289544,44.6659128);(157.0289544,1.975343809);(161.023869,1.600159551);(169.0289544,16.0622345);(187.0395191,2.522132017) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (25.00782503,0.0016587342);(29.00273965,0.001313262);(41.00273965,0.8838396091);(44.99765427,0.0010393262);(49.00782503,0.0008179067);(53.00273965,0.0437725328);(68.99765427,0.0122064952);(91.01838972,0.0003466864);(115.0183897,0.8046796101);(131.0133043,1.196775332);(139.0183897,1.101597068);(141.0340398,9.509254337);(143.0133043,1.946809126);(155.0133043,0.0107886216);(159.008219,0.4165414079);(167.0133043,0.0963933288);(185.023869,83.97216662) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (25.00782503,0.0011804073);(29.00273965,0.0747200539);(41.00273965,1.640735154);(44.99765427,0.0037279305);(49.00782503,0.0039261713);(53.00273965,0.2917734556);(68.99765427,1.301475605);(91.01838972,0.013910234);(115.0183897,1.442217611);(131.0133043,0.2888317299);(139.0183897,4.554748778);(141.0340398,20.98951432);(143.0133043,2.287005761);(155.0133043,0.1573940298);(159.008219,0.8989517562);(167.0133043,0.5719706307);(185.023869,65.47791637) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (25.00782503,0.2249382686);(29.00273965,0.345143592);(41.00273965,9.401873579);(44.99765427,0.4532411706);(49.00782503,1.461025055);(53.00273965,0.2818251602);(68.99765427,1.20039805);(91.01838972,0.3891630474);(115.0183897,21.97377569);(131.0133043,1.604205618);(139.0183897,19.77030867);(141.0340398,20.93718271);(143.0133043,12.09042383);(155.0133043,0.9393501997);(159.008219,2.476627289);(167.0133043,2.757282685);(185.023869,3.693235385) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (187.03897,100.0);(187.03897,100.0);(187.03897,100.0);(187.03897,100.0);(187.03897,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (159.04406,100.0);(159.04406,100.0);(159.04406,100.0);(159.04406,100.0);(159.04406,100.0);(159.04406,100.0);(159.04406,100.0);(159.04406,100.0);(159.04406,100.0);(159.04406,100.0);(159.04406,100.0);(159.04406,100.0);(159.04406,100.0);(159.04406,100.0);(159.04406,100.0);(187.03897,96.0);(187.03897,96.0);(187.03897,96.0);(187.03897,96.0);(187.03897,96.0) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (63.02293,7.34);(129.03349,19.31);(129.03349,19.31);(131.04914,93.44);(131.04914,93.44);(141.03349,7.5);(141.03349,7.5);(141.03349,7.5);(157.02841,7.33);(157.02841,7.33);(157.02841,7.33);(157.02841,7.33);(157.02841,7.33);(157.02841,7.33);(157.02841,7.33);(157.02841,7.33);(159.04406,100.0);(159.04406,100.0);(159.04406,100.0);(159.04406,100.0);(159.04406,100.0);(159.04406,100.0);(159.04406,100.0);(159.04406,100.0);(159.04406,100.0);(159.04406,100.0);(159.04406,100.0);(159.04406,100.0);(159.04406,100.0);(159.04406,100.0);(159.04406,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (185.02442,100.0);(185.02442,100.0);(185.02442,100.0);(185.02442,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (185.02442,100.0);(185.02442,100.0);(185.02442,100.0);(185.02442,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (129.03459,26.5);(129.03459,26.5);(157.0295,100.0);(157.0295,100.0);(157.0295,100.0);(157.0295,100.0);(157.0295,100.0);(157.0295,100.0);(185.02442,86.07);(185.02442,86.07);(185.02442,86.07);(185.02442,86.07) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Celeriac | Vegetables, Root vegetables | Publications | Show | |
| Parsnip | Vegetables, Root vegetables | Publications | Show |
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