Ferulic acid-4'-O-glucoside
precursor
Showing entry for Ferulic acid-4'-O-glucoside
Identification
- PhytoHub ID
- PHUB000609
- Name
- Ferulic acid-4'-O-glucoside
- Systematic Name
- Not Available
- Synonyms
- trans-Ferulic acid glucoside
- CAS Number
- Not Available
- Average Mass
- 356.327
- Monoisotopic Mass
- 356.110732224
- Chemical Formula
- C16H20O9
- IUPAC Name
- (2E)-3-(3-methoxy-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid
- InChI Key
- IEMIRSXOYFWPFD-AIQOBFMNSA-N
- InChI Identifier
InChI=1S/C16H20O9/c1-23-10-6-8(3-5-12(18)19)2-4-9(10)24-16-15(22)14(21)13(20)11(7-17)25-16/h2-6,11,13-17,20-22H,7H2,1H3,(H,18,19)/b5-3+/t11-,13-,14+,15-,16-/m0/s1
- SMILES
COC1=C(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C=CC(\C=C\C(O)=O)=C1
- Structure
Structure for Ferulic acid-4'-O-glucoside
Calculated Properties
- Solubility (ALOGPS)
- 4.91e+00 g/l
- LogS (ALOGPS)
- -1.86
- LogP (ALOGPS)
- -0.29
- Hydrogen Acceptors
- 9
- Hydrogen Donors
- 5
- Rotatable Bond Count
- 6
- Polar Surface Area
- 145.91
- Refractivity
- 83.64840000000004
- Polarizability
- 34.610397572801425
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -2.9810923549072026
- pKa (strongest acidic)
- 3.3812605349989755
- Number of Rings
- 2
- 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
- Polyphenols
- Class
- Phenolic acids
- Sub-class
- Hydroxycinnamic acids
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Organooxygen compounds
- Super-class
- Organic oxygen compounds
- Sub-class
- Carbohydrates and carbohydrate conjugates
- Direct Parent Name
- Phenolic glycosides
- Alternative Parent Names
- ["Acetals", "Alkyl aryl ethers", "Anisoles", "Carbonyl compounds", "Carboxylic acids", "Cinnamic acids", "Coumaric acids and derivatives", "Hexoses", "Hydrocarbon derivatives", "Methoxybenzenes", "Monocarboxylic acids and derivatives", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Phenoxy compounds", "Polyols", "Primary alcohols", "Secondary alcohols", "Styrenes"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Acetal", "Alcohol", "Alkyl aryl ether", "Anisole", "Aromatic heteromonocyclic compound", "Benzenoid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Cinnamic acid", "Cinnamic acid or derivatives", "Coumaric acid or derivatives", "Ether", "Hexose monosaccharide", "Hydrocarbon derivative", "Methoxybenzene", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Monosaccharide", "O-glycosyl compound", "Organic oxide", "Organoheterocyclic compound", "Oxacycle", "Oxane", "Phenol ether", "Phenolic glycoside", "Phenoxy compound", "Polyol", "Primary alcohol", "Secondary alcohol", "Styrene"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (43.01838972,0.5975077278);(61.0289544,0.3153908961);(71.01330434,0.9520467457);(73.0289544,0.7716037965);(85.0289544,0.3957247352);(103.0395191,0.7518101771);(133.0500838,0.3814219671);(133.0653399,0.4672338228);(137.0602545,1.962422814);(145.0500838,0.4316460801);(149.0602545,1.894686731);(151.0759046,0.4908206173);(161.0602545,0.9761240476);(163.0395191,0.3059170235);(163.0606485,2.603943081);(175.0395191,1.266969499);(177.0551691,17.08328744);(179.0344337,0.8656884782);(179.0708192,3.009661833);(181.0712131,0.5035816317);(195.0657338,18.11355836);(279.0868632,0.4167789446);(285.0974279,0.5641995408);(293.1025133,0.7737314855);(295.0817778,2.748640469);(297.0974279,3.649976967);(311.1130779,2.52757687);(321.0974279,6.330771988);(339.1079926,15.49793501);(339.1079926,0.3466435028);(357.1185573,13.00269772) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (43.01838972,1.27138914);(45.03403978,0.5510516404);(71.01330434,2.272223403);(73.0289544,0.3416277963);(125.0602545,1.320260802);(133.0653399,0.986842565);(137.0602545,4.6036793);(145.0500838,2.442067415);(149.0602545,7.313435353);(151.0395191,0.3947981615);(151.0759046,3.457768796);(163.0395191,1.388549063);(163.0606485,3.324221767);(165.0551691,1.614322878);(169.0864693,0.3796724646);(175.0395191,0.7536282088);(177.0551691,21.42895135);(179.0344337,3.22249689);(179.0708192,2.577092574);(193.0500838,0.7553708352);(195.0657338,25.19251825);(235.0606485,0.3827065198);(277.0712131,0.6009764764);(279.0868632,1.112554829);(293.1025133,1.261615348);(295.0817778,1.116852803);(297.0974279,1.495653063);(311.1130779,1.402251743);(321.0974279,2.703720573);(339.1079926,3.14654894);(357.1185573,1.185151046) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (43.01838972,4.483842443);(45.03403978,1.057906094);(59.01330434,0.8708602324);(71.01330434,3.525119158);(85.0289544,0.9866518037);(87.00821896,1.473034414);(89.02386902,1.002954379);(97.0289544,0.9562561114);(101.023869,0.8827907695);(103.0395191,0.9831726622);(121.0289544,2.554839849);(123.0446045,1.390875827);(125.0602545,2.554438015);(133.0653399,3.438613846);(137.0602545,11.58051093);(141.0187836,0.8490268422);(145.0500838,2.062898628);(147.0446045,1.103386704);(147.0657338,1.945742582);(149.0602545,10.92283899);(151.0759046,3.477388575);(163.0395191,2.649316153);(163.0606485,1.646642105);(165.0551691,0.9481761741);(177.0551691,13.89311205);(179.0344337,8.276432813);(183.1021193,1.203978119);(185.1177694,1.203978119);(195.0657338,10.14209869);(293.1025133,0.9274709078);(297.0974279,1.005646025) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (43.01838972,0.7222117892);(56.99765427,1.439108743);(59.01330434,1.839138585);(73.0289544,1.230689299);(85.0289544,0.5732707108);(87.00821896,1.268484127);(89.02386902,2.276986193);(103.0395191,2.676412098);(119.0344337,0.5567377577);(133.0500838,2.144324708);(147.0446045,1.037905804);(149.0449984,1.105009126);(149.0602545,1.732554897);(161.0449984,2.638031658);(175.0395191,2.089001116);(177.0187836,1.956320709);(177.039913,0.5496739266);(179.0555631,4.737281956);(189.0551691,0.9177254488);(193.0500838,19.16309959);(217.0500838,0.8548810203);(219.0657338,0.928685725);(235.0606485,1.426735109);(251.0555631,0.876925088);(265.0712131,0.7180144059);(293.1025133,1.045020537);(295.0817778,0.6215896806);(311.1130779,3.749827812);(325.0923425,1.329061304);(337.0923425,7.174211757);(355.1029072,30.62107932) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (41.00273965,0.9285896259);(43.01838972,2.31446945);(45.03403978,0.8184703249);(59.01330434,3.021356897);(73.0289544,2.688714953);(103.0395191,1.203381407);(131.0344337,0.8816541377);(131.0496898,0.9342294815);(133.0500838,1.414628805);(147.0446045,4.291662508);(149.0602545,4.638733753);(161.023869,2.100503446);(161.0449984,4.035220639);(163.0395191,1.338926331);(175.0395191,5.822089242);(177.0187836,12.01339639);(179.0555631,2.767392967);(193.0500838,26.25892425);(205.0500838,1.19562216);(235.0606485,1.395595775);(251.0555631,1.006439807);(265.0712131,0.8462867911);(293.1025133,1.380419738);(295.0817778,1.713462312);(307.0817778,1.010720759);(311.1130779,1.844790943);(325.0923425,1.411989392);(337.0923425,3.959796146);(337.0923425,1.151387119);(339.0716071,1.23254411);(355.1029072,4.378600343) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00273965,2.852868102);(43.01838972,6.169373943);(44.99765427,1.332346382);(45.03403978,1.749356276);(55.01838972,1.274793921);(56.99765427,0.8957719379);(59.01330434,4.161385434);(71.01330434,1.253567404);(73.0289544,2.207294386);(89.02386902,1.409369421);(103.0395191,0.9811041921);(119.0344337,0.7829804461);(119.0496898,0.794808735);(121.0289544,1.226574376);(131.0344337,0.9539963885);(133.0289544,1.545836653);(135.008219,0.6966877546);(137.023869,0.7170517009);(147.008219,1.189822581);(147.0293483,0.7647352755);(147.0446045,5.092534391);(149.023869,1.057172684);(149.0602545,5.008525076);(151.0395191,1.66456096);(161.023869,3.891706124);(161.0449984,1.493106769);(163.0395191,4.620149996);(175.0395191,4.906794358);(177.0187836,21.17549934);(191.0344337,2.830980931);(193.0500838,15.29924406) |
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