8-O-4'-Diferulic acid
precursor
Showing entry for 8-O-4'-Diferulic acid
Identification
- PhytoHub ID
- PHUB000602
- Name
- 8-O-4'-Diferulic acid
- Systematic Name
- Not Available
- Synonyms
- 8-O-4 Diferulic acid
- CAS Number
- Not Available
- Average Mass
- 386.356
- Monoisotopic Mass
- 386.10016754
- Chemical Formula
- C20H18O8
- IUPAC Name
- (2Z)-2-{4-[(1E)-2-carboxyeth-1-en-1-yl]-2-methoxyphenoxy}-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
- InChI Key
- GGCXWTMEZZGUFT-ZMCAKAGVSA-N
- InChI Identifier
InChI=1S/C20H18O8/c1-26-16-10-13(3-6-14(16)21)11-18(20(24)25)28-15-7-4-12(5-8-19(22)23)9-17(15)27-2/h3-11,21H,1-2H3,(H,22,23)(H,24,25)/b8-5+,18-11-
- SMILES
COC1=CC(\C=C(/OC2=CC=C(\C=C\C(O)=O)C=C2OC)C(O)=O)=CC=C1O
- Structure
Structure for 8-O-4'-Diferulic acid
Calculated Properties
- Solubility (ALOGPS)
- 1.03e-02 g/l
- LogS (ALOGPS)
- -4.58
- LogP (ALOGPS)
- 3.44
- Hydrogen Acceptors
- 8
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 8
- Polar Surface Area
- 122.52000000000001
- Refractivity
- 101.1964
- Polarizability
- 38.38885578413026
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- -4.509818330000829
- pKa (strongest acidic)
- 2.7971322420808127
- 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
- Benzene and substituted derivatives
- Super-class
- Benzenoids
- Sub-class
- Phenylpyruvic acid derivatives
- Direct Parent Name
- Phenylpyruvic acid derivatives
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "Alkyl aryl ethers", "Anisoles", "Carbonyl compounds", "Carboxylic acids", "Cinnamic acids", "Coumaric acids and derivatives", "Dicarboxylic acids and derivatives", "Hydrocarbon derivatives", "Hydroxycinnamic acids", "Methoxybenzenes", "Methoxyphenols", "Organic oxides", "Phenoxy compounds", "Phenoxyacetic acid derivatives", "Styrenes"]
- External Descriptor Annotations
- ["2-oxo monocarboxylic acid"]
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Cinnamic acid", "Cinnamic acid or derivatives", "Coumaric acid or derivatives", "Dicarboxylic acid or derivatives", "Enol-phenylpyruvate", "Ether", "Hydrocarbon derivative", "Hydroxycinnamic acid", "Hydroxycinnamic acid or derivatives", "Methoxybenzene", "Methoxyphenol", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Phenol ether", "Phenoxy compound", "Phenoxyacetate", "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 | (55.01838972,0.2440154311);(71.01330434,1.080761248);(125.0602545,0.7221791574);(137.0602545,2.717497247);(149.0602545,0.4151981209);(161.0602545,0.2496285284);(163.0395191,0.2070284637);(175.0395191,1.337998034);(177.0551691,3.970232116);(193.0500838,3.615367146);(195.0657338,4.421948982);(211.0606485,0.8141430831);(251.0555631,0.3583060394);(263.0555631,0.4370448879);(295.097034,0.2475627549);(315.0868632,1.014398611);(317.1025133,0.2646822098);(323.0919486,2.138152435);(325.1075986,0.3234981008);(325.1075986,0.5872673014);(337.0712131,0.5833482391);(339.0868632,1.424222239);(341.1025133,6.300443659);(343.1181633,0.7317538237);(351.0868632,9.153469138);(353.0661278,0.4246217625);(355.0817778,0.9836026778);(357.0974279,0.3260878665);(369.0974279,29.16425915);(371.0766924,0.2277800082);(387.1079926,25.51350154) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (71.01330434,2.908101045);(125.0602545,0.7085621746);(133.0653399,0.8243288291);(137.0602545,4.921968531);(149.0602545,5.420805488);(151.0759046,0.8081073655);(163.0395191,1.05430972);(165.0551691,0.6798171265);(175.0395191,2.453452454);(177.0551691,9.305242811);(179.0344337,0.9073066309);(193.0500838,5.790535359);(195.0657338,8.071214069);(263.0555631,1.103376014);(295.097034,3.073245006);(297.112684,0.7149002109);(309.0762985,1.079071661);(311.0919486,1.3608165);(315.0868632,1.220676174);(323.0919486,6.075245069);(325.1075986,1.712485103);(325.1075986,1.691403573);(337.0712131,1.85026585);(339.0868632,2.829183155);(341.1025133,11.30153944);(343.1181633,1.041738197);(351.0868632,3.386295244);(355.0817778,1.291410829);(357.0974279,0.7111268962);(369.0974279,10.9678437);(387.1079926,4.735625776) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (27.0234751,0.8096537159);(51.0234751,1.391878533);(71.01330434,3.317926099);(77.03912516,0.967865796);(95.01330434,1.793052939);(107.0496898,1.387428065);(109.0289544,1.271998157);(121.0289544,3.750523933);(123.0446045,0.9885834662);(125.0602545,1.019473247);(133.0653399,5.575794776);(137.0602545,4.130950745);(147.0446045,1.776052365);(149.0602545,13.72274974);(151.0759046,2.500289419);(161.0602545,0.8690013849);(163.0395191,6.94974306);(165.0551691,1.124339342);(175.0395191,3.085694859);(177.0187836,1.097234978);(177.0551691,12.59542666);(179.0344337,7.158134408);(193.0500838,6.851437449);(195.0293483,1.472320805);(195.0657338,4.640249384);(285.0762985,1.037020078);(295.097034,4.634580139);(309.0762985,1.20722881);(315.0868632,0.921003689);(325.0712131,0.9420140118);(339.0868632,1.010349947) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (135.0446045,0.6589328839);(147.0446045,0.6445770683);(149.0602545,0.5870951129);(161.023869,0.1626377136);(163.0395191,0.4500558531);(165.0551691,0.4149410872);(175.0395191,0.6099646262);(177.0187836,0.7070786045);(191.0344337,3.180897886);(193.0136983,0.4741938437);(193.0500838,7.294193226);(205.0500838,0.2230538084);(207.0293483,0.2640756417);(209.0449984,5.216281041);(249.039913,3.383491631);(295.097034,0.3999006669);(297.112684,0.7243259179);(323.0919486,0.5348808352);(325.0712131,1.739083826);(325.0712131,0.3938914391);(337.0712131,0.2142387268);(339.0868632,0.5872127812);(339.0868632,1.979144363);(341.1025133,7.332645978);(341.1025133,4.660645367);(353.0661278,0.5420750933);(355.0817778,0.3919050028);(359.0766924,0.3424683744);(367.0817778,4.118227969);(369.0610424,1.129459704);(385.0923425,50.63842393) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (135.0446045,4.017580294);(147.0446045,5.041091465);(149.023869,0.6557638146);(149.0602545,3.831481539);(151.0395191,0.5634863871);(161.023869,2.158597972);(163.0395191,2.733700736);(165.0551691,1.05170645);(175.0395191,3.424164004);(177.0187836,10.9786147);(191.0344337,1.348830941);(193.0136983,1.299504363);(193.0500838,21.10755945);(209.0449984,3.087620755);(295.097034,1.875235762);(297.112684,1.397257587);(309.0762985,0.9481113282);(323.0919486,1.182780434);(325.0712131,4.929233673);(325.0712131,2.391839376);(329.0661278,0.5727414751);(337.0712131,1.261527472);(339.0868632,0.5341801564);(339.0868632,3.253551382);(341.1025133,2.497696878);(341.1025133,4.482374256);(353.0661278,0.8236356038);(355.0817778,0.7341207615);(367.0817778,2.32739125);(369.0610424,2.614002287);(385.0923425,6.874617449) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00273965,0.3985594478);(44.99765427,1.608093829);(53.00273965,0.3235390106);(55.01838972,0.5193154625);(72.99256889,0.2485599526);(95.01330434,0.3872179125);(119.0133043,0.5235643438);(119.0496898,0.381243748);(121.0289544,1.624794411);(123.0446045,0.6260550388);(132.9925689,0.5797094884);(133.0289544,0.5843606708);(135.008219,1.157446424);(135.0446045,0.9024724753);(137.023869,0.8919000879);(145.0289544,0.2997771392);(147.008219,1.670431835);(147.0446045,6.494855167);(149.023869,1.134894293);(149.0602545,8.168818734);(151.0395191,1.45704618);(161.023869,6.112399046);(163.0395191,9.040513873);(165.0551691,1.842777446);(175.0395191,7.759201072);(177.0187836,34.91485277);(191.0344337,1.0411514);(193.0136983,1.965054329);(193.0500838,6.592848534);(209.0449984,0.4880664149);(339.0504777,0.260479467) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Barley | Cereals and cereal products | Publications | Show | |
| Oat | Cereals and cereal products | 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