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

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 TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
Predicted GC-MSGC-MSPositiveNot AvailableView 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-MSGC-MSEiNot AvailableView 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/MSNot AvailablePositivelowView 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/MSNot AvailablePositivemedView 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/MSNot AvailablePositivehighView 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/MSNot AvailableNegativelowView 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/MSNot AvailableNegativemedView 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/MSNot AvailableNegativehighView 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/MSNot AvailablePositivelowView Spectrum(187.03897,100.0);(187.03897,100.0);(187.03897,100.0);(187.03897,100.0);(187.03897,100.0)
Predicted LC-MS/MSNot AvailablePositivemediumView 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/MSNot AvailablePositivehighView 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/MSNot AvailableNegativelowView Spectrum(185.02442,100.0);(185.02442,100.0);(185.02442,100.0);(185.02442,100.0)
Predicted LC-MS/MSNot AvailableNegativemediumView Spectrum(185.02442,100.0);(185.02442,100.0);(185.02442,100.0);(185.02442,100.0)
Predicted LC-MS/MSNot AvailableNegativehighView 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

NameGroup
CeleriacVegetables, Root vegetables PublicationsShow
ParsnipVegetables, Root vegetables PublicationsShow

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

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