Betagarin
precursor
Showing entry for Betagarin
Identification
- PhytoHub ID
- PHUB000375
- Name
- Betagarin
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 328.32
- Monoisotopic Mass
- 328.094688235
- Chemical Formula
- C18H16O6
- IUPAC Name
- (11S)-2-methoxy-11-(2-methoxyphenyl)-4,6,10-trioxatricyclo[7.4.0.0^{3,7}]trideca-1,3(7),8-trien-13-one
- InChI Key
- IHPVFYLOGNNZLA-ZDUSSCGKSA-N
- InChI Identifier
InChI=1S/C18H16O6/c1-20-12-6-4-3-5-10(12)13-7-11(19)16-14(24-13)8-15-17(18(16)21-2)23-9-22-15/h3-6,8,13H,7,9H2,1-2H3/t13-/m0/s1
- SMILES
COC1=CC=CC=C1[C@@H]1CC(=O)C2=C(OC)C3=C(OCO3)C=C2O1
- Structure
Structure for Betagarin
Calculated Properties
- Solubility (ALOGPS)
- 4.62e-02 g/l
- LogS (ALOGPS)
- -3.85
- LogP (ALOGPS)
- 2.20
- Hydrogen Acceptors
- 6
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 3
- Polar Surface Area
- 63.22
- Refractivity
- 84.0404
- Polarizability
- 33.626014108035925
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -4.276820265951191
- pKa (strongest acidic)
- 15.009771231210175
- Number of Rings
- 4
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- ChEBI
- 27679
- PubChem
- 442261
- Chemistry Dashboard
- DTXSID80331783
- MetaboLights
- MTBLC27679
- PeakForestCompound
- 000327
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Flavonoids
- Sub-class
- Miscellaneous flavonoids
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Flavonoids
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- O-methylated flavonoids
- Direct Parent Name
- 5-O-methylated flavonoids
- Alternative Parent Names
- ["2'-O-methylated flavonoids", "Acetals", "Alkyl aryl ethers", "Anisoles", "Aryl alkyl ketones", "Benzodioxoles", "Chromones", "Flavanones", "Hydrocarbon derivatives", "Methoxybenzenes", "Organic oxides", "Oxacyclic compounds", "Phenoxy compounds"]
- External Descriptor Annotations
- ["Flavanones", "dimethoxyflavanone", "extended flavonoid", "flavanones", "organic heterotricyclic compound"]
- Substituent Names
- ["1-benzopyran", "2p-methoxyflavonoid-skeleton", "5-methoxyflavonoid-skeleton", "Acetal", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Aryl alkyl ketone", "Aryl ketone", "Benzenoid", "Benzodioxole", "Benzopyran", "Chromane", "Chromone", "Ether", "Flavan", "Flavanone", "Hydrocarbon derivative", "Ketone", "Methoxybenzene", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol ether", "Phenoxy compound"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (17.03912516,0.1171805466);(47.01330434,0.2625823846);(57.03403978,0.0809224428);(61.06533991,0.0639046546);(71.04968984,0.0828309645);(93.03403978,0.053466826);(103.0547752,0.1694363769);(109.0653399,1.01519745);(133.0653399,2.884615018);(135.08099,3.587038732);(153.0551691,0.2844706114);(161.0602545,0.2276632838);(169.0500838,0.0532906546);(177.0551691,0.1826234529);(195.0293483,9.907995222);(197.0449984,0.4068747032);(221.0449984,3.909005729);(247.0606485,0.0550271758);(269.0813839,0.0874407526);(273.0762985,0.0505645026);(275.0555631,0.1556695145);(283.0606485,0.083440308);(283.097034,0.4595376357);(285.112684,0.218282574);(297.0762985,4.714767489);(299.0919486,6.87989853);(301.0712131,0.2696147021);(303.0868632,0.2676689809);(311.0919486,0.4005956045);(313.0712131,0.7391761403);(329.1025133,62.32921704) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (51.0234751,0.9748840948);(53.03912516,0.2702453018);(55.05477522,0.3473785114);(81.03403978,0.5620908189);(103.0547752,0.5395995565);(109.0653399,1.595261689);(133.0653399,2.812527212);(135.08099,5.19170224);(153.0551691,0.2845316873);(161.0602545,3.009182012);(177.0551691,1.351847426);(195.0293483,22.26632148);(197.0449984,0.3713474978);(221.0449984,7.383185557);(235.0606485,0.7670504532);(253.0864693,0.3212521034);(267.0657338,0.2751689985);(269.0813839,0.428645692);(271.0606485,0.6172786585);(273.0762985,0.3191105698);(275.0555631,0.528446693);(277.0712131,0.315424134);(283.097034,1.378872424);(285.112684,0.3484556136);(297.0762985,6.813550218);(299.0919486,5.068135554);(301.0712131,0.791062037);(303.0868632,0.6815349645);(311.0919486,2.432768903);(313.0712131,1.665499023);(329.1025133,30.28763888) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (51.0234751,1.405084354);(68.99765427,2.731752855);(75.0234751,4.129814152);(77.03912516,1.232895445);(79.05477522,0.8797278843);(81.03403978,1.790019553);(93.03403978,1.284602683);(103.0547752,6.357367136);(105.0704253,1.625338449);(109.0653399,1.868613175);(119.0496898,1.504124218);(133.0653399,5.215643122);(135.08099,2.773158288);(151.0395191,8.525940846);(153.0551691,3.753128386);(161.0602545,1.126816516);(165.0187836,3.948645553);(167.0344337,2.472838279);(177.0551691,4.399513258);(181.0136983,2.818607247);(191.0344337,2.409449981);(195.0293483,19.97234545);(221.0449984,4.730316497);(253.0864693,1.506761999);(267.0657338,2.544768457);(269.0813839,3.250494013);(283.0606485,1.087943939);(283.0606485,1.231772164);(297.0762985,1.007009442);(299.0919486,1.543427176);(303.0868632,0.8720794803) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (15.0234751,0.0498420792);(31.01838972,0.1621408569);(44.99765427,0.5547002677);(55.01838972,0.0966596383);(81.03403978,0.0976118371);(91.01838972,0.2565200524);(93.03403978,0.1088405601);(107.0496898,2.60311543);(133.0653399,0.8800240122);(151.0395191,0.1200168445);(159.0446045,0.061844626);(167.0344337,1.221087506);(175.0395191,0.0658893848);(193.0136983,1.918605755);(195.0293483,0.0887520205);(219.0293483,0.712898966);(265.0500838,0.0765461962);(267.0657338,0.0899660779);(271.0606485,0.0863650375);(273.039913,0.0608834849);(275.0555631,0.197059981);(277.0712131,0.0911792687);(281.0449984,0.1691283572);(281.0813839,1.392651288);(283.097034,0.425136265);(295.0606485,1.471756329);(297.0762985,2.097962393);(301.0712131,0.3052185592);(309.0762985,0.5002648325);(311.0555631,1.728162459);(327.0868632,82.30916963) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (15.0234751,1.753006048);(17.00273965,1.549604862);(55.01838972,0.4195206489);(81.03403978,0.2827152646);(91.01838972,0.8138078619);(107.0496898,1.731337118);(133.0653399,1.291436167);(151.0395191,0.4331630823);(159.0446045,0.9938018886);(167.0344337,3.56160733);(193.0136983,7.9763045);(195.0293483,0.3681692154);(219.0293483,1.298360023);(233.0449984,0.349149827);(251.0708192,0.4240354909);(265.0500838,1.727819884);(267.0293483,0.3187795027);(267.0657338,1.818787346);(269.0449984,0.7019680146);(271.0606485,0.6117467118);(281.0449984,2.892899594);(281.0813839,6.148449729);(283.097034,0.6932348418);(295.0242629,0.4075791123);(295.0606485,2.998907111);(297.0762985,7.646628811);(299.0555631,0.3862792739);(301.0712131,0.6277577736);(309.0762985,0.45139059);(311.0555631,12.78770297);(327.0868632,36.53404941) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (29.00273965,2.927352943);(44.99765427,1.097834496);(49.00782503,0.8724509576);(51.0234751,1.229380822);(55.01838972,7.646403122);(79.01838972,4.560903828);(81.03403978,2.590936032);(87.0234751,1.402320115);(91.01838972,8.946953048);(95.01330434,1.594454933);(103.0547752,1.134147366);(107.0496898,3.440776164);(117.0340398,3.045783501);(131.0496898,3.408361594);(133.0653399,2.566605816);(149.023869,1.067610031);(151.0395191,2.786063985);(159.0446045,0.856908315);(163.0031336,1.83998143);(167.0344337,1.372907314);(178.9980482,2.030073243);(193.0136983,8.747278971);(265.0500838,3.592334817);(267.0657338,3.957059908);(281.0449984,12.98606549);(285.039913,0.8970513343);(295.0242629,2.874805884);(295.0606485,1.157220772);(297.0762985,1.863631527);(309.0762985,1.291968376);(311.0555631,6.214373865) |
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