Cirsilineol
precursor
Showing entry for Cirsilineol
Identification
- PhytoHub ID
- PHUB000877
- Name
- Cirsilineol
- Systematic Name
- Not Available
- Synonyms
- 5,4'-Dihydroxy-6,7,3'-trimethoxyflavone
- CAS Number
- Not Available
- Average Mass
- 344.319
- Monoisotopic Mass
- 344.089602855
- Chemical Formula
- C18H16O7
- IUPAC Name
- Not Available
- InChI Key
- VKOSQMWSWLZQPA-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C18H16O7/c1-22-13-6-9(4-5-10(13)19)12-7-11(20)16-14(25-12)8-15(23-2)18(24-3)17(16)21/h4-8,19,21H,1-3H3
- SMILES
COC1=CC(=CC=C1O)C1=CC(=O)C2=C(O)C(OC)=C(OC)C=C2O1
- Structure
Structure for Cirsilineol
Calculated Properties
- Solubility (ALOGPS)
- Not Available
- LogS (ALOGPS)
- Not Available
- LogP (ALOGPS)
- Not Available
- Hydrogen Acceptors
- Not Available
- Hydrogen Donors
- Not Available
- Rotatable Bond Count
- Not Available
- Polar Surface Area
- Not Available
- Refractivity
- Not Available
- Polarizability
- Not Available
- Formal Charge
- Not Available
- Physiological Charge
- Not Available
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- Not Available
- Number of Rings
- Not Available
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Flavonoids
- Sub-class
- Flavones
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (33.03403978,0.047730813);(55.01838972,0.056783151);(57.03403978,0.0983468058);(59.04968984,0.0128994634);(73.0289544,0.0630825919);(99.04460446,0.1508830623);(149.0602545,0.1954618864);(171.0657338,0.0074789481);(175.0395191,0.0208572682);(197.0449984,0.6766604929);(247.0606485,0.1321692562);(259.0606485,0.0163537481);(273.0762985,0.0443265489);(275.0555631,0.0275199457);(283.0606485,0.0381242931);(285.0762985,0.0466566342);(287.0555631,0.1158064159);(289.0712131,0.056046079);(291.0868632,0.3790740191);(297.039913,0.009878649);(297.0762985,0.0334257044);(299.0555631,0.0889145186);(299.0555631,0.0276273913);(303.0868632,0.1432375896);(313.0348276,0.004506823);(313.0712131,1.642790748);(315.0868632,2.4893281);(317.0661278,0.3019424506);(319.0817778,0.0993295063);(329.0661278,0.9322436681);(345.0974279,92.04051343) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (33.03403978,0.0714104691);(55.01838972,0.1872974362);(57.03403978,0.288306273);(59.04968984,0.3959624649);(73.0289544,0.0564881668);(99.04460446,0.1085719626);(119.0496898,0.0321703129);(149.0602545,0.3647205989);(175.0395191,0.3096183007);(197.0449984,1.064592742);(229.0500838,0.0271302892);(247.0606485,0.4959553377);(259.0606485,0.3583500018);(273.0762985,0.6169809098);(275.0555631,0.1008471227);(283.0606485,0.6494610364);(285.0762985,1.788547535);(287.0555631,0.5379960106);(289.0712131,0.1476941633);(291.0868632,0.7130010209);(297.039913,0.0564292652);(297.0762985,0.0775354755);(299.0555631,0.548623627);(299.0555631,0.0966916434);(303.0868632,0.6579113103);(313.0712131,4.59833349);(315.0868632,11.37524479);(317.0661278,0.3707232702);(319.0817778,0.2776000784);(329.0661278,2.122118355);(345.0974279,71.50368654) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (51.0234751,1.857585894);(77.03912516,1.325453244);(81.03403978,1.622717433);(119.0496898,1.48291684);(129.0551691,2.924074523);(133.0289544,1.887656832);(149.0602545,4.47815369);(155.0344337,2.06372181);(165.0187836,2.384093422);(167.0344337,2.084808397);(175.0395191,2.740864884);(181.0136983,2.736410361);(197.0449984,7.621030193);(241.0500838,1.882110852);(243.0657338,2.696975465);(257.0449984,3.477173641);(259.0606485,1.592634905);(273.0762985,5.392494913);(275.0555631,1.887167619);(283.0606485,4.023124063);(285.0762985,3.627297119);(287.0555631,3.309668098);(297.039913,1.709170046);(297.0762985,1.397412841);(299.0555631,11.58065177);(299.0555631,2.531929711);(313.0348276,2.273225808);(313.0712131,2.803129172);(315.0868632,5.573898627);(329.0661278,6.890179655);(345.0974279,2.142268169) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (31.01838972,0.2897757673);(41.00273965,0.0774919512);(53.00273965,0.0250137056);(55.01838972,0.1194645201);(57.03403978,0.1248219426);(71.01330434,0.0403815849);(97.0289544,0.0551365567);(147.0446045,0.2621370942);(153.0187836,0.0157852698);(169.0500838,0.1824261628);(173.023869,0.0203782076);(195.0293483,0.6244495498);(257.0449984,0.2179915607);(259.0606485,0.0105120126);(271.0606485,0.23997199);(273.039913,0.0138535555);(281.0449984,0.0195211519);(283.0606485,0.0331074985);(285.039913,0.0109909746);(287.0555631,0.0669100519);(289.0712131,0.1358025746);(297.039913,0.1139478282);(297.039913,0.0285647358);(301.0712131,0.1433295689);(311.0191776,0.0150917712);(311.0555631,0.4253982468);(313.0712131,1.259740248);(315.0504777,0.0638164541);(317.0661278,0.235086224);(327.0504777,1.911139908);(343.0817778,93.21796133) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (31.01838972,0.2683096708);(53.00273965,0.1686355213);(55.01838972,0.4959754524);(57.03403978,0.1547457144);(97.0289544,0.5070578245);(147.0446045,0.4738790496);(153.0187836,0.4200631527);(169.0500838,0.8942449349);(173.023869,0.4662130639);(195.0293483,1.151446229);(241.0136983,0.2438548688);(245.0449984,0.2329108704);(255.0293483,0.1898416572);(257.0449984,2.918297999);(269.0086129,0.2506221076);(271.0242629,0.3946571818);(271.0606485,1.482200157);(281.0449984,0.4839618497);(283.0606485,0.4352820472);(285.039913,4.174020312);(287.0555631,2.538737488);(297.039913,3.159207821);(297.039913,0.8892685031);(301.0712131,1.373185158);(311.0191776,0.5663353802);(311.0555631,1.721259452);(313.0712131,4.690931953);(315.0504777,0.3578084443);(317.0661278,0.428384906);(327.0504777,17.26857917);(343.0817778,51.20008206) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00273965,1.604312844);(65.00273965,4.561661386);(107.0133043,1.910360772);(123.008219,1.401614442);(131.0133043,1.430076665);(147.0446045,2.815061058);(159.008219,1.403905231);(173.023869,1.611568326);(178.9980482,1.26787989);(185.023869,2.016832683);(189.0551691,3.088007776);(195.0293483,1.582869264);(199.0031336,1.94368535);(201.0187836,1.906501747);(215.0344337,3.652722006);(227.0344337,3.619692192);(241.0136983,10.0016039);(241.0500838,2.921333427);(255.0293483,9.277132994);(257.0449984,5.346626798);(271.0242629,1.853290925);(271.0606485,3.60546818);(273.039913,2.112603467);(281.0449984,1.802204955);(283.0606485,1.268954817);(285.039913,2.170677986);(297.039913,9.333265612);(297.039913,3.874762496);(311.0191776,2.54254812);(313.0712131,1.918142301);(327.0504777,6.154632392) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (345.09687,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (302.07848,1.0);(330.0734,11.0);(345.09687,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (77.03857,5.0);(91.05422,8.0);(137.02332,10.0);(149.0597,14.0);(150.03114,16.0);(151.03897,22.0);(209.04499,4.0);(301.07066,85.0);(302.07848,100.0);(329.06557,47.0);(330.0734,35.0);(345.09687,15.0) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (328.05884,5.0);(343.08232,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (195.02989,10.0);(300.06393,69.0);(328.05884,55.0);(343.08232,100.0) |
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