4-Hydroxybenzoylcholine
precursor
Showing entry for 4-Hydroxybenzoylcholine
Identification
- PhytoHub ID
- PHUB001452
- Name
- 4-Hydroxybenzoylcholine
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 224.279
- Monoisotopic Mass
- 224.128119864
- Chemical Formula
- C12H18NO3
- IUPAC Name
- {2-[hydroxy(4-oxocyclohexa-2,5-dien-1-ylidene)methoxy]ethyl}trimethylazanium
- InChI Key
- BAPAICNRGIBFJT-UHFFFAOYSA-O
- InChI Identifier
InChI=1S/C12H17NO3/c1-13(2,3)8-9-16-12(15)10-4-6-11(14)7-5-10/h4-7H,8-9H2,1-3H3/p+1
- SMILES
C[N+](C)(C)CCOC(O)=C1C=CC(=O)C=C1
- Structure
Structure for 4-Hydroxybenzoylcholine
Calculated Properties
- Solubility (ALOGPS)
- 5.75e-02 g/l
- LogS (ALOGPS)
- -3.66
- LogP (ALOGPS)
- -2.16
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 4
- Polar Surface Area
- 46.53
- Refractivity
- 86.70020000000001
- Polarizability
- 24.501697360662412
- Formal Charge
- 1
- Physiological Charge
- 0
- pKa (strongest basic)
- -5.019206321989268
- pKa (strongest acidic)
- 4.477770935659156
- 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-Hydroxybenzoic acid alkyl esters
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "Amines", "Benzoyl derivatives", "Carboxylic acid esters", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic cations", "Organic oxides", "Organic salts", "Organooxygen compounds", "Organopnictogen compounds", "Tetraalkylammonium salts"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "Amine", "Aromatic homomonocyclic compound", "Benzoyl", "Carboxylic acid derivative", "Carboxylic acid ester", "Hydrocarbon derivative", "Monocarboxylic acid or derivatives", "Organic cation", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organic salt", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "P-hydroxybenzoic acid alkyl ester", "Phenol", "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 | (25.00727602,3.610375834);(27.02292522,1.720870154);(53.00219012,1.435686216);(57.05729682,1.7589406);(58.06512142,12.80932962);(59.07294602,2.561405411);(60.08077062,1.888833123);(73.08859522,4.222854087);(74.09641982,5.393231727);(84.08077062,2.507045439);(85.08859522,3.327559811);(86.09641982,6.323175111);(100.0756847,1.308864619);(102.0913339,6.000623524);(103.0991585,2.102333452);(104.1069831,1.107827595);(120.020578,5.274958192);(121.0284026,10.51573097);(122.0362272,1.084341198);(123.0440518,1.154922699);(150.0311413,1.526914323);(151.0389659,1.231405912);(164.0467905,1.859314277);(165.0546151,1.883433401);(195.125371,1.857556438);(205.1097218,2.984611424);(206.1175464,3.148565069);(207.0889867,1.186819881);(208.0968113,2.432368457);(222.1124605,3.028475074);(223.1202851,2.751626359) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (25.00727602,1.890171745);(27.02292522,0.9395796633);(53.00219012,0.8954457615);(57.01550142,1.113981385);(57.05729682,0.8153903079);(58.06512142,2.699983217);(59.07294602,2.298043568);(60.08077062,0.9578634044);(71.03115062,2.134225125);(72.03897522,1.104253614);(73.01041552,1.679793952);(73.04679982,6.843207609);(73.08859522,3.336949194);(74.09641982,3.467848931);(84.08077062,1.023130109);(85.08859522,1.512427996);(86.09641982,3.700043403);(89.04171392,3.903952202);(177.036628,2.275655304);(192.0601018,1.296600018);(193.0315421,1.255874089);(193.0679264,1.213946252);(206.1175464,1.429638756);(209.0628405,1.199167341);(222.1124605,1.27893964);(223.0784897,1.175494372);(252.141421,0.8762147526);(279.1285105,0.9217943516);(280.1363351,4.242634669);(281.1387418,0.9140789893);(294.1519843,2.247633509) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (25.00727602,2.310923742);(27.02292522,1.119111248);(53.00219012,1.233959491);(57.05729682,1.037048912);(58.06512142,10.91265383);(59.07294602,2.885558779);(60.08077062,1.419851889);(73.08859522,4.24407734);(74.09641982,4.834877324);(84.08077062,1.615113251);(85.08859522,2.143456776);(86.09641982,4.066988732);(100.0756847,0.8441552755);(102.0913339,1.183099841);(103.0991585,1.358353371);(104.1069831,0.7157862357);(120.020578,3.15758161);(121.0284026,6.761947977);(123.0440518,1.029110109);(130.086248,0.7611504167);(150.0311413,1.018787468);(151.0389659,0.8101310539);(164.0467905,1.053187418);(165.0546151,1.287000416);(195.125371,1.200198783);(205.1097218,1.942199177);(206.1175464,2.163134097);(207.0889867,0.7668244946);(208.0968113,1.490852036);(222.1124605,2.50804937);(223.1202851,1.685168027) | |
| LC-MS/MS | LC-ESI-QTOF | positive | Not Available | View Spectrum | (165.055,97.7952);(224.128,100.0) | |
| LC-MS/MS | LC-ESI-QTOF | positive | Not Available | View Spectrum | (121.029,17.93958);(165.055,100.0) | |
| LC-MS/MS | LC-ESI-QTOF | positive | Not Available | View Spectrum | (65.038,2.294);(93.033,4.71448);(121.03,100.0);(165.055,11.50161) | |
| LC-MS/MS | LC-ESI-QTOF | positive | Not Available | View Spectrum | (65.038,46.50506);(93.033,36.297);(121.031,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (84.08077574,5.700851287);(86.0964258,5.628238461);(95.04914126,2.050843286);(121.0284058,15.36628602);(206.1175552,11.8449116);(224.1281199,40.15928666) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (60.08077574,7.389912983);(67.01784114,1.061754398);(69.0334912,1.00301909);(74.0964258,1.741040325);(79.01784114,1.873023679);(84.08077574,2.716022721);(86.0964258,3.366211322);(104.1069905,1.587330943);(105.0334912,3.310183344);(121.0284058,24.88926533);(139.0389705,1.049348745);(147.0440559,1.061036086);(165.0546206,4.99150815);(206.1175552,11.51041039);(224.1281199,12.6674572) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (15.02292652,1.570348768);(25.00727645,1.976151289);(39.02292652,1.31033272);(41.00219107,1.159925706);(43.01784114,1.023198321);(49.00727645,2.609209011);(51.02292652,2.6706685);(53.00219107,4.88226986);(55.01784114,2.512411149);(60.08077574,1.576894233);(63.02292652,3.030866742);(65.00219107,2.296405661);(65.03857658,1.963503777);(67.01784114,4.299837791);(69.0334912,3.147243296);(74.0964258,2.684851821);(77.00219107,1.612534297);(79.01784114,10.46388627);(84.08077574,5.354013003);(86.0964258,5.409494295);(93.0334912,1.783467119);(95.04914126,1.232558978);(100.0756904,1.640351394);(104.1069905,1.378624415);(105.0334912,3.650310704);(107.0491413,1.876422857);(121.0284058,6.968478252) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (84.08078,100.0);(95.04914,40.89);(95.04914,40.89);(95.04914,40.89);(95.04914,40.89);(95.04914,40.89);(121.02841,54.43);(121.02841,54.43);(121.02841,54.43);(121.02841,54.43);(139.03897,78.07);(165.05462,73.98);(165.05462,73.98);(165.05462,73.98);(165.05462,73.98);(224.12812,96.91);(224.12812,96.91);(224.12812,96.91);(224.12812,96.91) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (60.08078,39.67);(86.09643,11.95);(93.03349,18.69);(93.03349,18.69);(93.03349,18.69);(93.03349,18.69);(95.04914,44.66);(95.04914,44.66);(95.04914,44.66);(95.04914,44.66);(95.04914,44.66);(121.02841,100.0);(121.02841,100.0);(121.02841,100.0);(121.02841,100.0);(137.05971,11.24);(139.03897,13.08);(165.05462,35.07);(165.05462,35.07);(165.05462,35.07);(165.05462,35.07);(224.12812,23.2);(224.12812,23.2);(224.12812,23.2);(224.12812,23.2) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (58.06513,10.67);(60.08078,100.0);(65.03858,12.85);(74.09643,25.32);(95.04914,19.7);(95.04914,19.7);(95.04914,19.7);(95.04914,19.7);(95.04914,19.7);(105.03349,8.09);(121.02841,86.6);(121.02841,86.6);(121.02841,86.6);(121.02841,86.6) |
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