Seselin
precursor
Showing entry for Seselin
Identification
- PhytoHub ID
- PHUB000248
- Name
- Seselin
- Systematic Name
- Not Available
- Synonyms
- Amyrolin
- CAS Number
- Not Available
- Average Mass
- 228.247
- Monoisotopic Mass
- 228.078644246
- Chemical Formula
- C14H12O3
- IUPAC Name
- 8,8-dimethyl-2H,8H-pyrano[2,3-h]chromen-2-one
- InChI Key
- QUVCQYQEIOLHFZ-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C14H12O3/c1-14(2)8-7-10-11(17-14)5-3-9-4-6-12(15)16-13(9)10/h3-8H,1-2H3
- SMILES
CC1(C)OC2=C(C=C1)C1=C(C=CC(=O)O1)C=C2
- Structure
Structure for Seselin
Calculated Properties
- Solubility (ALOGPS)
- 4.00e-02 g/l
- LogS (ALOGPS)
- -3.76
- LogP (ALOGPS)
- 3.00
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 0
- Polar Surface Area
- 35.53
- Refractivity
- 65.94200000000001
- Polarizability
- 23.955101574716128
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -4.90678503664917
- 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
External Links
- ChEBI
- 69040
- PubChem
- 68229
- Chemistry Dashboard
- DTXSID60200322
- KNApSAcK
- C00000300
- MetaboLights
- MTBLC69040
- FooDB (Compounds)
- FDB012574
- PeakForestCompound
- 000221
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
- Pyranocoumarins
- Direct Parent Name
- Angular pyranocoumarins
- Alternative Parent Names
- ["2,2-dimethyl-1-benzopyrans", "Alkyl aryl ethers", "Benzenoids", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Lactones", "Organic oxides", "Oxacyclic compounds", "Pyranochromenes", "Pyranones and derivatives"]
- External Descriptor Annotations
- ["coumarins"]
- Substituent Names
- ["1-benzopyran", "2,2-dimethyl-1-benzopyran", "Alkyl aryl ether", "Angular pyranocoumarin", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Ether", "Heteroaromatic compound", "Hydrocarbon derivative", "Lactone", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Pyran", "Pyranochromene", "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 | (41.00219012,2.43462718);(53.00219012,1.990176846);(63.02292522,1.855064932);(108.0569623,1.751626765);(117.0334885,2.392588032);(119.0127534,4.226275929);(132.0569623,3.073644284);(143.0491377,1.735266024);(158.0726115,1.964445817);(168.020578,1.73676777);(169.0647869,4.20869965);(170.0362272,1.968790216);(171.0440518,2.531468032);(173.0233167,1.936934123);(174.0675256,1.648877579);(182.0726115,2.914429308);(183.0804361,1.743433579);(184.0882607,7.534463906);(185.059701,3.747220387);(186.0311413,2.415911561);(187.0389659,3.416693938);(198.0675256,2.486121479);(199.0753502,1.792606255);(200.0831748,6.951000567);(202.0624397,2.493498346);(210.0675256,3.100176175);(211.0753502,1.68698144);(212.0467905,2.565616629);(213.0546151,8.52566525);(228.0780889,11.35777493);(229.0814834,1.813153075) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (41.00219012,1.428326469);(53.00219012,1.121213259);(108.0569623,1.03321841);(119.0127534,1.33681458);(132.0569623,3.584619967);(158.0726115,1.029456204);(159.0440518,1.276065427);(167.0491377,1.169715424);(169.0647869,3.001635212);(170.0362272,1.708946281);(171.0440518,1.683335998);(173.0233167,1.017902762);(174.0675256,1.540930787);(176.0831748,0.9519968759);(182.0726115,1.824165616);(183.0440518,1.001268083);(183.0804361,1.217298411);(184.0882607,4.776069052);(185.059701,2.203282434);(186.0311413,1.305667509);(187.0389659,2.159734102);(198.0675256,1.420553191);(200.0467905,1.027069921);(200.0831748,3.476927264);(202.0624397,1.782593277);(203.0702643,0.9987269098);(210.0675256,1.982021158);(211.0753502,1.319669984);(212.0467905,1.638780559);(213.0546151,5.002149044);(228.0780889,5.743588499) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (27.0234751,0.0197550089);(41.03912516,0.0338173871);(44.99765427,0.0278292505);(51.0234751,0.0345628865);(59.04968984,0.1891296907);(67.01838972,0.000572137);(67.05477522,3.220320637);(75.0234751,0.000397927);(91.05477522,0.0006084156);(115.0547752,0.0001645766);(121.0289544,0.0015058439);(127.0547752,0.0005678592);(143.0496898,0.0021009964);(145.0289544,0.0002409136);(145.0653399,0.0001905603);(159.08099,0.0005652786);(161.023869,0.0003653441);(163.0395191,0.06600675);(167.0860754,0.0005885527);(169.0289544,0.0057688434);(169.0653399,0.0004612849);(171.0446045,0.6086727906);(177.0551691,0.0001647139);(185.09664,0.1908662424);(187.0395191,1.91806912);(189.0551691,0.2776304505);(195.0446045,0.0070666223);(203.0708192,0.2787175882);(211.0759046,0.5292000379);(213.0551691,0.3379090255);(229.0864693,92.24618326) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (27.0234751,0.0426232781);(41.03912516,0.2310228201);(44.99765427,0.0152571122);(51.0234751,0.1694344652);(59.04968984,1.31355648);(67.01838972,0.0525352395);(67.05477522,3.710001372);(75.0234751,0.0133096187);(91.05477522,0.019741649);(115.0547752,0.0093303354);(121.0289544,0.037263904);(127.0547752,0.1086106553);(143.0496898,0.8312431456);(145.0653399,0.0373371342);(147.0446045,0.0477661857);(159.0446045,0.0914351015);(159.08099,0.0248439878);(161.023869,0.0399530661);(163.0395191,0.2618411824);(167.0860754,0.1294382133);(169.0289544,0.1681959314);(169.0653399,0.0662089993);(171.0446045,2.853403639);(185.09664,5.442224655);(187.0395191,18.03169973);(189.0551691,0.9594811238);(195.0446045,0.1296390943);(203.0708192,0.2896628119);(211.0759046,3.699802549);(213.0551691,1.395814548);(229.0864693,59.77732198) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (27.0234751,0.3868721102);(41.03912516,2.845785192);(44.99765427,0.3579089273);(51.0234751,8.028555159);(67.01838972,0.519023516);(67.05477522,9.151611327);(75.0234751,0.9974976845);(115.0547752,0.8830060504);(119.0496898,0.5996472604);(121.0289544,1.850747987);(127.0547752,4.742286921);(143.0496898,11.61447547);(145.0289544,1.060622804);(145.0653399,1.591946161);(147.0446045,0.4075145151);(159.0446045,1.29420866);(159.08099,1.563045914);(161.023869,0.4641932685);(163.0395191,1.105504395);(167.0860754,1.086783313);(169.0289544,7.740503626);(169.0653399,0.8602065198);(171.0446045,15.11584576);(185.09664,2.475145488);(187.0395191,13.71425682);(189.0551691,2.466674184);(195.0446045,1.559947807);(203.0708192,1.174631162);(211.0759046,1.983227871);(213.0551691,1.007764663);(229.0864693,1.350559461) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (17.00273965,0.0015515322);(39.0234751,0.0040260457);(41.03912516,0.1151490398);(49.00782503,0.0008229618);(57.03403978,0.6331353025);(65.00273965,0.0000008975);(65.03912516,0.0192183029);(81.03403978,0.000137394);(95.01330434,0.0000820004);(117.0340398,0.0124403477);(119.0133043,0.0000494256);(125.0391252,0.0020422683);(141.0340398,0.0009069272);(143.0133043,0.0004832235);(143.0496898,0.0001936219);(157.0653399,0.0478111862);(159.008219,0.0000136992);(161.023869,0.361092863);(165.0704253,0.0162595075);(167.0133043,0.0000038982);(167.0496898,0.0220244776);(169.0289544,0.0405086326);(175.0395191,0.0012731608);(183.08099,9.733908873);(185.023869,0.0156679128);(187.0395191,0.0050619579);(193.0289544,0.0017274012);(201.0551691,0.4588232913);(209.0602545,0.5247199502);(211.0395191,0.4328457789);(227.0708192,87.54801812) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (17.00273965,2.561447422);(39.0234751,0.0236882524);(41.03912516,0.0408712331);(49.00782503,0.0037660056);(57.03403978,0.4188913073);(65.00273965,0.000005637);(65.03912516,0.3926940987);(81.03403978,0.0003984954);(95.01330434,0.0005103901);(117.0340398,0.0686006138);(119.0133043,0.0144278022);(125.0391252,0.0593630647);(141.0340398,0.0096348021);(143.0133043,0.0158892903);(143.0496898,0.0070970573);(157.0653399,0.4569562727);(159.008219,0.0000850023);(161.023869,1.920831978);(165.0704253,0.0688966527);(167.0133043,0.0000809804);(167.0496898,0.3441233557);(169.0289544,0.4302950348);(175.0395191,0.0122676298);(183.08099,20.82219789);(185.023869,0.0591241822);(187.0395191,0.0632063972);(193.0289544,0.0057867528);(201.0551691,1.900868189);(209.0602545,0.7332819184);(211.0395191,1.994360846);(227.0708192,67.57035144) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (17.00273965,0.0099839779);(39.0234751,0.4006591088);(41.03912516,1.61455365);(49.00782503,0.3471159105);(57.03403978,1.615876366);(65.00273965,0.2204168887);(65.03912516,0.2908497594);(81.03403978,0.1531803827);(95.01330434,0.293711381);(117.0340398,2.715125227);(119.0133043,0.7460544916);(125.0391252,2.989973596);(141.0340398,7.234313757);(143.0133043,0.7310440658);(143.0496898,0.9356423702);(157.0653399,8.35809249);(159.008219,0.3465610495);(161.023869,6.997243706);(165.0704253,5.113563598);(167.0133043,0.3975409398);(167.0496898,10.67955074);(169.0289544,9.050879867);(175.0395191,0.2757985144);(183.08099,7.637079242);(185.023869,9.360917025);(187.0395191,0.8243766423);(193.0289544,0.9822650071);(201.0551691,1.300054092);(209.0602545,5.167181187);(211.0395191,10.47004009);(227.0708192,2.740354874) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (227.07137,100.0);(227.07137,100.0);(227.07137,100.0);(227.07137,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (185.02442,32.69);(185.02442,32.69);(185.02442,32.69);(185.02442,32.69);(187.04007,22.63);(187.04007,22.63);(187.04007,22.63);(187.04007,22.63);(187.04007,22.63);(187.04007,22.63);(227.07137,100.0);(227.07137,100.0);(227.07137,100.0);(227.07137,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (133.0295,11.72);(133.0295,11.72);(133.0295,11.72);(133.0295,11.72);(157.0295,100.0);(157.0295,100.0);(159.04515,16.93);(159.04515,16.93);(183.04515,52.34);(185.02442,66.63);(185.02442,66.63);(185.02442,66.63);(185.02442,66.63);(199.07645,78.45);(199.07645,78.45);(199.07645,78.45);(199.07645,78.45) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (229.08592,100.0);(229.08592,100.0);(229.08592,100.0);(229.08592,100.0);(229.08592,100.0);(229.08592,100.0);(229.08592,100.0);(229.08592,100.0);(229.08592,100.0);(229.08592,100.0);(229.08592,100.0);(229.08592,100.0);(229.08592,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (173.02332,31.35);(173.02332,31.35);(173.02332,31.35);(173.02332,31.35);(187.03897,8.52);(187.03897,8.52);(187.03897,8.52);(187.03897,8.52);(187.03897,8.52);(187.03897,8.52);(201.09101,11.6);(201.09101,11.6);(201.09101,11.6);(211.07536,10.77);(211.07536,10.77);(211.07536,10.77);(211.07536,10.77);(211.07536,10.77);(211.07536,10.77);(211.07536,10.77);(211.07536,10.77);(229.08592,100.0);(229.08592,100.0);(229.08592,100.0);(229.08592,100.0);(229.08592,100.0);(229.08592,100.0);(229.08592,100.0);(229.08592,100.0);(229.08592,100.0);(229.08592,100.0);(229.08592,100.0);(229.08592,100.0);(229.08592,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (41.03858,25.93);(81.06988,19.5);(117.03349,14.3);(117.03349,14.3);(141.03349,16.36);(143.04914,26.5);(143.04914,26.5);(145.02841,10.69);(145.02841,10.69);(145.02841,10.69);(145.02841,10.69);(145.02841,10.69);(159.04406,22.11);(159.04406,22.11);(159.08044,33.71);(159.08044,33.71);(159.08044,33.71);(159.08044,33.71);(169.02841,20.23);(169.02841,20.23);(171.04406,85.49);(171.04406,85.49);(171.04406,85.49);(171.04406,85.49);(171.04406,85.49);(173.02332,10.18);(173.02332,10.18);(173.02332,10.18);(173.02332,10.18);(175.07536,10.62);(175.07536,10.62);(183.08044,50.72);(183.08044,50.72);(185.09609,100.0);(187.03897,52.12);(187.03897,52.12);(187.03897,52.12);(187.03897,52.12);(187.03897,52.12);(187.03897,52.12);(201.09101,36.92);(201.09101,36.92);(201.09101,36.92);(213.05462,14.38);(213.05462,14.38);(213.05462,14.38);(213.05462,14.38);(213.05462,14.38);(213.05462,14.38);(213.05462,14.38);(227.07027,23.48);(227.07027,23.48);(227.07027,23.48);(227.07027,23.48);(227.07027,23.48) |
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