Herbacetin
precursor
Showing entry for Herbacetin
Identification
- PhytoHub ID
- PHUB002780
- Name
- Herbacetin
- Systematic Name
- Not Available
- Synonyms
- Pollenin A
- CAS Number
- 527-95-7
- Average Mass
- 302.238
- Monoisotopic Mass
- 302.042652662
- Chemical Formula
- C15H10O7
- IUPAC Name
- Not Available
- InChI Key
- ZDOTZEDNGNPOEW-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C15H10O7/c16-7-3-1-6(2-4-7)14-13(21)12(20)10-8(17)5-9(18)11(19)15(10)22-14/h1-5,16-19,21H
- SMILES
OC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O1)C(O)=C(O)C=C2O
- Structure
Structure for Herbacetin
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
- PubChem
- 5280544
- ChEBI
- 27673
- FooDB (Compounds)
- FDB018892
- KNApSAcK
- C00001048
- Wikipedia
- Herbacetin
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Flavonoids
- Sub-class
- Flavonols
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (55.01838972,0.3068078994);(57.03403978,0.1255494224);(59.04968984,0.1780861416);(79.01838972,0.0696636795);(95.04968984,1.158990447);(107.0496898,0.0809395112);(125.023869,0.0917100203);(141.0187836,0.1540949395);(151.0395191,0.218171268);(153.0187836,0.0835186638);(166.9980482,0.1777758339);(169.0136983,0.3770605559);(203.0344337,0.1146598602);(209.0086129,0.8155332238);(223.0242629,0.1068143793);(231.0293483,0.0935413043);(245.0449984,0.2031163071);(247.0242629,0.0664057703);(247.0606485,0.0708743095);(249.039913,0.1453384783);(259.0242629,0.1968705696);(261.039913,0.2585341513);(271.0242629,0.4559375855);(273.0035275,0.0653837342);(273.039913,1.505762316);(275.0191776,0.2026192121);(277.0348276,0.1215417852);(285.039913,13.87332065);(287.0191776,0.2209908854);(287.0191776,0.2500598162);(303.0504777,78.21032728) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (51.0234751,0.4650415898);(71.01330434,0.6476335384);(79.01838972,0.583014119);(83.04968984,0.4028214139);(95.04968984,4.259360582);(107.0496898,1.94994456);(123.0446045,0.4478795877);(125.023869,0.4171115488);(153.0187836,1.124395781);(166.9980482,0.8710553098);(169.0136983,1.350656565);(181.0136983,0.5891748958);(183.0293483,0.6715527315);(203.0344337,0.3874129159);(209.0086129,3.81486565);(231.0293483,0.7242365632);(233.0086129,0.4301301163);(235.0242629,0.408981433);(245.0086129,0.5121091464);(245.0449984,0.6737817869);(247.0606485,0.5057008194);(249.039913,0.4680332961);(259.0242629,2.55319288);(261.039913,2.466641639);(271.0242629,1.411650224);(273.039913,9.025990982);(275.0191776,0.5627921977);(277.0348276,0.391968062);(285.039913,17.85479077);(287.0191776,0.4788663059);(303.0504777,43.54921299) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (51.0234751,1.870135989);(55.01838972,2.511355115);(56.99765427,1.807105549);(65.03912516,2.788363282);(68.99765427,1.869361918);(77.03912516,6.556514271);(79.01838972,5.456933469);(81.03403978,3.836989104);(91.01838972,6.489161865);(93.03403978,3.964329864);(95.01330434,1.189804285);(95.04968984,2.20370043);(99.00821896,1.622612651);(107.0496898,6.154649789);(121.0289544,10.75645232);(123.0446045,3.49730912);(125.023869,2.958655632);(133.0289544,1.717827891);(141.0187836,4.161887353);(151.0031336,2.301440768);(153.0187836,6.831143166);(166.9980482,4.003907479);(169.0136983,1.259604882);(203.0344337,1.784609939);(209.0086129,1.255522085);(227.0344337,1.159065919);(231.0293483,1.673292895);(245.0449984,1.44321572);(259.0242629,1.108326394);(261.039913,1.117403889);(285.039913,4.649316974) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (43.01838972,0.2171191863);(71.01330434,0.1101325072);(93.03403978,1.872755371);(105.0340398,0.3947325803);(119.0133043,0.5021066936);(121.0289544,0.4055902329);(123.008219,0.5919906715);(133.0289544,0.9924199043);(139.0031336,0.3831665699);(149.023869,0.6648554926);(151.0031336,0.4874831119);(164.9823981,0.2084587679);(166.9980482,1.243372891);(169.0136983,0.2259935802);(177.0187836,0.1813598344);(178.9980482,1.344416673);(181.0136983,0.2198142906);(194.9929628,0.2377021474);(201.0187836,0.5083500162);(203.0344337,0.2821358251);(206.9929628,1.662681084);(229.0136983,0.465067397);(231.0293483,0.3299935321);(243.0293483,4.548012861);(245.0449984,1.650616821);(259.0242629,0.1507584157);(271.0242629,0.5023974124);(275.0191776,0.28605657);(283.0242629,3.285414372);(285.0035275,0.1417067286);(301.0348276,75.90333846) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (71.01330434,0.7507476174);(93.03403978,5.209647397);(105.0340398,1.616739934);(119.0133043,0.4084391462);(121.0289544,0.3207659951);(123.008219,2.013083505);(131.0133043,0.3938171678);(133.0289544,2.353505769);(139.0031336,4.299213341);(151.0031336,1.468880754);(161.023869,0.6321586714);(166.9980482,3.755074853);(178.9980482,0.8615457007);(181.0136983,0.5438704248);(201.0187836,1.929475007);(203.0344337,0.5721787999);(206.9929628,2.453998671);(229.0136983,0.3901459009);(231.0293483,0.5159375383);(243.0293483,5.784287733);(245.0449984,3.415164831);(257.0086129,0.7754431275);(259.0242629,1.287639286);(269.0086129,0.7222075524);(270.9878774,0.301141976);(271.0242629,1.045884639);(273.0035275,0.5644963314);(275.0191776,0.6460418066);(283.0242629,7.520490963);(285.0035275,0.8694022597);(301.0348276,46.5785733) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00273965,4.417157018);(53.00273965,2.775192111);(56.99765427,2.077518018);(67.01838972,2.169168363);(71.01330434,3.630069001);(77.00273965,1.136452244);(80.99765427,6.455131169);(83.01330434,1.222535655);(93.03403978,5.603703146);(96.99256889,2.299873995);(99.00821896,1.049701528);(105.0340398,2.405077227);(108.9925689,5.308661607);(119.0133043,3.851474866);(121.0289544,3.638479623);(123.008219,7.978519508);(131.0133043,1.044913917);(133.0289544,4.215060377);(139.0031336,6.364994636);(151.0031336,10.1015755);(166.9980482,0.883759225);(187.0395191,2.500259618);(201.0187836,3.758126514);(203.0344337,1.042144044);(206.9929628,1.959191035);(229.0136983,1.403448705);(243.0293483,3.662608574);(257.0086129,1.079723031);(259.0242629,0.9696673786);(271.0242629,1.713478841);(283.0242629,3.282333522) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (303.04992,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (169.01314,3.0);(229.04953,3.0);(273.03936,3.0);(303.04992,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (68.9971,32.0);(85.0284,7.0);(107.04914,6.0);(121.0284,23.0);(155.03388,26.0);(155.03388,26.0);(169.01314,100.0);(183.02879,25.0);(273.03936,20.0);(303.04992,52.0) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (166.99859,5.0);(194.9935,3.0);(301.03537,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (105.03458,7.0);(107.01384,5.0);(166.99859,39.0);(194.9935,24.0);(271.0248,17.0);(273.04045,4.0);(301.03537,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (65.00328,71.0);(93.03458,57.0);(107.01384,39.0);(143.05023,54.0);(149.02441,57.0);(153.01932,79.0);(166.99859,100.0);(171.04514,61.0);(194.9935,18.0);(227.03497,50.0);(271.0248,68.0);(271.0248,68.0);(301.03537,50.0) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Flaxseed | Oilseed crops | 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