3-Sinapoylquinic acid
precursor
Showing entry for 3-Sinapoylquinic acid
Identification
- PhytoHub ID
- PHUB000535
- Name
- 3-Sinapoylquinic acid
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 398.364
- Monoisotopic Mass
- 398.121296908
- Chemical Formula
- C18H22O10
- IUPAC Name
- 1,3,4-trihydroxy-5-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid
- InChI Key
- DTJWTKVKHOJHJK-ONEGZZNKSA-N
- InChI Identifier
InChI=1S/C18H22O10/c1-26-11-5-9(6-12(27-2)16(11)22)3-4-14(20)28-13-8-18(25,17(23)24)7-10(19)15(13)21/h3-6,10,13,15,19,21-22,25H,7-8H2,1-2H3,(H,23,24)/b4-3+
- SMILES
COC1=CC(\C=C\C(=O)OC2CC(O)(CC(O)C2O)C(O)=O)=CC(OC)=C1O
- Structure
Structure for 3-Sinapoylquinic acid
Calculated Properties
- Solubility (ALOGPS)
- 1.50e+00 g/l
- LogS (ALOGPS)
- -2.42
- LogP (ALOGPS)
- 0.29
- Hydrogen Acceptors
- 9
- Hydrogen Donors
- 5
- Rotatable Bond Count
- 7
- Polar Surface Area
- 162.98
- Refractivity
- 94.18019999999999
- Polarizability
- 38.39254548732613
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.2318239809154075
- pKa (strongest acidic)
- 3.302686545538691
- Number of Rings
- 2
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Phenolic acids
- Sub-class
- Hydroxycinnamic acids
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Organooxygen compounds
- Super-class
- Organic oxygen compounds
- Sub-class
- Alcohols and polyols
- Direct Parent Name
- Quinic acids and derivatives
- Alternative Parent Names
- ["Alkyl aryl ethers", "Alpha hydroxy acids and derivatives", "Anisoles", "Carbonyl compounds", "Carboxylic acids", "Cinnamic acid esters", "Coumaric acids and derivatives", "Cyclohexanols", "Dicarboxylic acids and derivatives", "Dimethoxybenzenes", "Enoate esters", "Fatty acid esters", "Hydrocarbon derivatives", "Methoxyphenols", "Organic oxides", "Phenoxy compounds", "Polyols", "Styrenes", "Tertiary alcohols"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Alkyl aryl ether", "Alpha,beta-unsaturated carboxylic ester", "Alpha-hydroxy acid", "Anisole", "Aromatic homomonocyclic compound", "Benzenoid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Carboxylic acid ester", "Cinnamic acid ester", "Cinnamic acid or derivatives", "Coumaric acid or derivatives", "Cyclohexanol", "Dicarboxylic acid or derivatives", "Dimethoxybenzene", "Enoate ester", "Ether", "Fatty acid ester", "Fatty acyl", "Hydrocarbon derivative", "Hydroxy acid", "Hydroxycinnamic acid or derivatives", "M-dimethoxybenzene", "Methoxybenzene", "Methoxyphenol", "Monocyclic benzene moiety", "Organic oxide", "Phenol", "Phenol ether", "Phenoxy compound", "Polyol", "Quinic acid", "Secondary alcohol", "Styrene", "Tertiary alcohol"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (127.0395191,0.6326026738);(129.0551691,3.285203384);(131.0708192,1.240672229);(145.0500838,1.62075392);(147.0657338,1.164184521);(155.0344337,0.5523529719);(157.0500838,1.847414443);(159.0657338,0.8796703621);(167.0708192,1.863243967);(169.0864693,1.578261184);(173.0449984,1.220086401);(175.0606485,7.999797748);(177.0762985,0.9808233045);(179.0708192,0.7756239608);(193.0712131,4.619850957);(205.0500838,1.661855728);(207.0657338,13.64285059);(225.0762985,0.7138395208);(233.0661278,0.8629352149);(249.0762985,0.6207663922);(251.0919486,0.565139706);(335.1130779,3.964961526);(337.128728,0.7222334795);(351.1079926,1.454615242);(353.1236426,10.5875382);(355.1392927,1.35076478);(363.1079926,1.669571119);(367.1029072,0.8090690924);(369.1185573,0.7837183773);(381.1185573,11.27136604);(399.1291219,19.05823296) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (129.0551691,2.959508949);(131.0708192,1.234086988);(145.0500838,4.073898823);(147.0657338,2.788180798);(149.0602545,0.805506201);(149.0813839,2.162540816);(157.0500838,2.940131348);(159.0657338,0.9105917049);(167.0708192,4.291864308);(173.0449984,0.8145356592);(175.0395191,1.188446579);(175.0606485,12.48451166);(177.0551691,2.45339745);(177.0762985,1.525921166);(179.0708192,4.252525105);(193.0712131,6.892145649);(199.0606485,0.9173756498);(205.0500838,1.530768789);(207.0657338,18.22298739);(229.0348276,0.8576852491);(323.1130779,1.588798716);(335.1130779,3.386374982);(337.128728,0.8859022049);(351.1079926,1.00073247);(353.1236426,4.138546138);(355.1392927,0.7705958944);(363.1079926,2.950187458);(367.1029072,1.848826571);(369.1185573,1.418375231);(381.1185573,5.505270989);(399.1291219,3.199779057) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (43.01838972,3.7381213);(115.0395191,3.433787699);(117.0551691,1.790162759);(129.0551691,7.22130959);(131.0708192,1.368886337);(135.0446045,3.090969675);(137.0602545,1.912429774);(145.0500838,9.199016576);(147.0657338,3.72959437);(153.0551691,2.228347989);(155.0708192,1.200080718);(157.0500838,2.683267959);(159.0657338,2.655748474);(167.0708192,5.317559109);(173.0449984,2.46807031);(175.0395191,3.189823579);(175.0606485,11.65652401);(177.0551691,2.108468898);(179.0708192,3.848366786);(187.0606485,1.358907135);(191.0344337,2.168643225);(199.0606485,1.810923082);(205.0500838,2.673696358);(207.0657338,8.758935837);(237.0762985,1.405899686);(247.0606485,1.453254542);(293.1025133,1.624609935);(325.0923425,1.256477602);(335.1130779,2.00936593);(337.0923425,1.203459371);(367.1029072,1.435291383) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (87.00821896,3.058187663);(129.0551691,0.3503266473);(143.0344337,0.399389808);(145.0500838,1.552199376);(147.0657338,1.542030007);(161.0449984,0.3391702026);(165.0551691,0.3257560216);(167.0708192,0.4036454474);(173.0449984,3.17299331);(179.0708192,1.289123687);(191.0555631,8.730049864);(205.0500838,5.472753393);(207.0293483,0.7482014684);(221.0449984,0.4863014986);(223.0606485,7.805953292);(231.0504777,0.4222081679);(249.0762985,0.5762079236);(291.0868632,0.7350262387);(321.0974279,0.438143884);(323.1130779,0.6697501057);(335.1130779,6.096111083);(337.0923425,0.9778020029);(337.0923425,1.652449799);(351.1079926,2.754333585);(353.1236426,17.87395964);(365.0872571,0.3504057873);(367.1029072,1.689126325);(379.1029072,0.4353787531);(379.1029072,3.007025562);(381.0821717,0.461493178);(397.1134719,26.18449628) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (43.01838972,1.388069793);(73.0289544,1.278932835);(87.00821896,2.785403794);(103.0395191,2.32831039);(129.0551691,4.201125583);(131.0708192,1.288857352);(143.0344337,1.617489107);(145.0500838,5.393552382);(147.0657338,5.320084212);(151.0395191,1.159993181);(165.0551691,5.602998227);(167.0708192,1.516491425);(173.0449984,4.406659907);(179.0708192,1.669999271);(187.0606485,1.420891652);(191.0555631,6.833805113);(205.0500838,6.034638737);(207.0293483,2.006735315);(223.0606485,6.845047071);(231.0504777,1.530349153);(309.0974279,1.544480375);(323.0766924,1.293144423);(323.1130779,1.855219952);(335.1130779,5.515056184);(337.0923425,4.692264783);(351.1079926,2.868502453);(353.1236426,7.930843651);(367.1029072,1.319729523);(379.1029072,2.545342518);(381.0821717,1.303487868);(397.1134719,4.50249377) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (43.01838972,0.9568122542);(71.01330434,0.8263125029);(73.0289544,1.836805638);(103.0395191,2.48802952);(105.0340398,0.9351335408);(129.0551691,1.80959492);(133.0289544,3.944405155);(143.0344337,4.101779607);(145.0500838,18.47588008);(147.0657338,11.50218665);(149.023869,2.959838681);(151.0395191,2.388472933);(161.0449984,0.8238784818);(163.0395191,0.7892995141);(173.0449984,3.168629332);(175.0395191,1.233831953);(179.0708192,1.044731254);(185.0449984,1.952138343);(187.0606485,1.926380351);(189.0187836,0.862323892);(191.0344337,2.487920138);(191.0555631,4.8287791);(193.0500838,1.681661252);(205.0500838,6.102881394);(207.0293483,6.107269099);(223.0606485,8.225625595);(279.0868632,0.9758675302);(281.1025133,0.8664179952);(337.0923425,2.253700279);(365.0872571,1.067012743);(379.1029072,1.376400273) |
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