Hesperalin
precursor
Showing entry for Hesperalin
Identification
- PhytoHub ID
- PHUB001451
- Name
- Hesperalin
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 268.332
- Monoisotopic Mass
- 268.154334613
- Chemical Formula
- C14H22NO4
- IUPAC Name
- [2-(3,4-dimethoxybenzoyloxy)ethyl]trimethylazanium
- InChI Key
- IXSHJXHXZYUCPK-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C14H22NO4/c1-15(2,3)8-9-19-14(16)11-6-7-12(17-4)13(10-11)18-5/h6-7,10H,8-9H2,1-5H3/q+1
- SMILES
COC1=C(OC)C=C(C=C1)C(=O)OCC[N+](C)(C)C
- Structure
Structure for Hesperalin
Calculated Properties
- Solubility (ALOGPS)
- 8.03e-03 g/l
- LogS (ALOGPS)
- -4.58
- LogP (ALOGPS)
- -1.53
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 7
- Polar Surface Area
- 44.760000000000005
- Refractivity
- 84.94240000000002
- Polarizability
- 29.918184470338858
- Formal Charge
- 1
- Physiological Charge
- 1
- pKa (strongest basic)
- -4.605333082800418
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- Miscellaneous phytochemicals
- Class
- Not Available
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Benzene and substituted derivatives
- Super-class
- Benzenoids
- Sub-class
- Benzoic acids and derivatives
- Direct Parent Name
- P-methoxybenzoic acids and derivatives
- Alternative Parent Names
- ["Alkyl aryl ethers", "Amines", "Anisoles", "Benzoic acid esters", "Benzoyl derivatives", "Carboxylic acid esters", "Dimethoxybenzenes", "Hydrocarbon derivatives", "M-methoxybenzoic acids and derivatives", "Monocarboxylic acids and derivatives", "Organic cations", "Organic oxides", "Organic salts", "Organopnictogen compounds", "Phenoxy compounds", "Tetraalkylammonium salts"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Alkyl aryl ether", "Amine", "Anisole", "Aromatic homomonocyclic compound", "Benzoate ester", "Benzoyl", "Carboxylic acid derivative", "Carboxylic acid ester", "Dimethoxybenzene", "Ether", "Hydrocarbon derivative", "M-methoxybenzoic acid or derivatives", "Methoxybenzene", "Monocarboxylic acid or derivatives", "O-dimethoxybenzene", "Organic cation", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organic salt", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "P-methoxybenzoic acid or derivatives", "Phenol ether", "Phenoxy compound", "Quaternary ammonium salt", "Tetraalkylammonium salt"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (57.05729682,1.921599538);(58.06512142,11.64767862);(59.07294602,2.729371827);(60.08077062,2.01862796);(70.06512142,1.490182989);(73.08859522,2.305588406);(74.09641982,3.696407027);(84.08077062,2.286427608);(85.08859522,4.480488922);(86.09641982,13.96401986);(87.10424442,1.914040245);(135.0440518,1.583590651);(136.0518764,3.659388309);(137.059701,2.382610168);(138.0675256,1.151702615);(149.0233167,1.055217668);(164.0467905,13.5474533);(165.0501894,1.396337915);(165.0546151,2.366766028);(180.0417046,1.741294943);(181.0495292,5.200820141);(182.0573538,1.120084934);(209.0808276,1.256996838);(224.1281097,1.192640723);(235.1202851,1.132844207);(236.1281097,1.214979127);(237.1359343,1.891355411);(251.1151992,2.290126395);(252.1230238,3.5168962);(266.138673,2.185274339);(267.1464976,1.659187078) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (57.05729682,2.224967349);(58.06512142,6.974189226);(59.07294602,3.163575544);(60.08077062,1.81559696);(70.06512142,0.944431175);(73.08859522,1.799969577);(74.09641982,3.290662866);(84.08077062,1.593374608);(85.08859522,2.080274657);(86.09641982,7.545241223);(134.0362272,0.8169971462);(135.0440518,1.057319119);(136.0518764,2.969078592);(137.059701,0.8405649567);(138.0675256,0.8979373776);(149.0233167,2.383241003);(164.0467905,7.970431101);(165.0501894,0.8215134534);(165.0546151,2.161000017);(166.0624397,1.11536269);(180.0417046,1.071476467);(181.0495292,1.332700806);(208.073003,0.8096888159);(209.0808276,0.9800311554);(224.1281097,0.9298552158);(235.1202851,0.8832342167);(236.1281097,0.9472715941);(237.1359343,1.474615666);(251.1151992,1.580244298);(252.1230238,2.415380335);(267.1464976,1.379188634) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (84.08077574,4.838818966);(86.0964258,5.019241091);(88.11207587,16.2029529);(137.0597059,3.7009547);(165.0546206,13.33518517);(238.1437699,1.784969683);(252.1230345,2.265375835);(268.1543346,34.01581035) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (60.08077574,7.704573541);(74.0964258,1.374896736);(84.08077574,1.97789587);(86.0964258,2.724464202);(88.11207587,16.46400044);(135.0440559,1.598562687);(137.0597059,8.04734265);(165.0546206,18.35591762);(209.0808353,3.931259573);(224.1281199,1.864506152);(238.1437699,2.368390873);(240.15942,1.622777569);(250.1437699,2.71292194);(252.1230345,1.695604542);(268.1543346,8.64375297) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (15.02292652,2.295792691);(51.02292652,1.028352597);(58.06512568,1.247952725);(60.08077574,2.254751052);(69.0334912,1.04959383);(72.08077574,3.36375746);(74.0964258,2.164974443);(79.01784114,1.992085106);(81.0334912,2.115891487);(84.08077574,3.375882816);(86.0964258,3.907891971);(88.11207587,8.703752055);(93.0334912,5.570610669);(100.0756904,0.9524266441);(107.0491413,2.216721446);(109.0284058,1.218134634);(109.0647913,0.8586647434);(111.0440559,2.768817066);(113.0597059,1.173554264);(119.0127558,1.296662519);(121.0284058,1.528338069);(123.0440559,2.858513203);(135.0440559,3.079696879);(137.0597059,8.480032617);(139.0389705,1.527895052);(149.0233204,1.593763046);(151.0389705,1.914644574);(165.0546206,4.455171635);(210.1124698,0.8757791315);(212.1281199,0.9894648826);(236.1281199,1.520557831) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (86.09643,14.44);(137.05971,8.4);(137.05971,8.4);(137.05971,8.4);(137.05971,8.4);(139.07536,16.31);(139.07536,16.31);(139.07536,16.31);(165.05462,24.01);(165.05462,24.01);(165.05462,24.01);(165.05462,24.01);(165.05462,24.01);(183.06519,9.08);(183.06519,9.08);(209.08084,33.66);(209.08084,33.66);(209.08084,33.66);(209.08084,33.66);(209.08084,33.66);(209.08084,33.66);(209.08084,33.66);(211.09649,4.8);(211.09649,4.8);(211.09649,4.8);(211.09649,4.8);(211.09649,4.8);(222.11247,4.81);(222.11247,4.81);(224.12812,7.83);(224.12812,7.83);(224.12812,7.83);(268.15433,100.0);(268.15433,100.0);(268.15433,100.0);(268.15433,100.0);(268.15433,100.0);(268.15433,100.0);(268.15433,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (60.08078,23.99);(71.01276,9.99);(86.09643,10.77);(123.04406,15.34);(123.04406,15.34);(137.05971,58.9);(137.05971,58.9);(137.05971,58.9);(137.05971,58.9);(139.07536,58.06);(139.07536,58.06);(139.07536,58.06);(165.05462,38.81);(165.05462,38.81);(165.05462,38.81);(165.05462,38.81);(165.05462,38.81);(167.07027,11.0);(167.07027,11.0);(167.07027,11.0);(167.07027,11.0);(167.07027,11.0);(177.05462,9.63);(177.05462,9.63);(179.07027,13.63);(179.07027,13.63);(183.06519,47.19);(183.06519,47.19);(195.06519,15.61);(195.06519,15.61);(195.06519,15.61);(195.06519,15.61);(209.08084,100.0);(209.08084,100.0);(209.08084,100.0);(209.08084,100.0);(209.08084,100.0);(209.08084,100.0);(209.08084,100.0);(211.09649,24.99);(211.09649,24.99);(211.09649,24.99);(211.09649,24.99);(211.09649,24.99);(268.15433,11.36);(268.15433,11.36);(268.15433,11.36);(268.15433,11.36);(268.15433,11.36);(268.15433,11.36);(268.15433,11.36) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (58.06513,72.37);(60.08078,88.87);(74.09643,9.93);(121.02841,6.65);(121.02841,6.65);(123.04406,11.54);(123.04406,11.54);(125.05971,6.15);(125.05971,6.15);(125.05971,6.15);(137.05971,15.86);(137.05971,15.86);(137.05971,15.86);(137.05971,15.86);(139.07536,8.36);(139.07536,8.36);(139.07536,8.36);(151.03897,13.38);(151.03897,13.38);(151.03897,13.38);(151.03897,13.38);(165.05462,100.0);(165.05462,100.0);(165.05462,100.0);(165.05462,100.0);(165.05462,100.0);(167.07027,12.13);(167.07027,12.13);(167.07027,12.13);(167.07027,12.13);(167.07027,12.13);(177.05462,6.93);(177.05462,6.93);(179.07027,6.17);(179.07027,6.17);(181.04954,19.13);(181.04954,19.13);(193.04954,9.86);(193.04954,9.86);(209.08084,8.58);(209.08084,8.58);(209.08084,8.58);(209.08084,8.58);(209.08084,8.58);(209.08084,8.58);(209.08084,8.58) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Rapeseed | 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