8,5'-Diferulic acid
precursor
Showing entry for 8,5'-Diferulic acid
Identification
- PhytoHub ID
- PHUB000601
- Name
- 8,5'-Diferulic acid
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 386.356
- Monoisotopic Mass
- 386.10016754
- Chemical Formula
- C20H18O8
- IUPAC Name
- (2E)-2-[5-(2-carboxyeth-1-en-1-yl)-2-hydroxy-3-methoxyphenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
- InChI Key
- DEPVSDIYICBTJE-SITOFEAGSA-N
- InChI Identifier
InChI=1S/C20H18O8/c1-27-16-9-11(3-5-15(16)21)8-14(20(25)26)13-7-12(4-6-18(22)23)10-17(28-2)19(13)24/h3-10,21,24H,1-2H3,(H,22,23)(H,25,26)/b6-4+,14-8+
- SMILES
[H]C(=C([H])C1=CC(\C(=C(\[H])C2=CC(OC)=C(O)C=C2)C(O)=O)=C(O)C(OC)=C1)C(O)=O
- Structure
Structure for 8,5'-Diferulic acid
Calculated Properties
- Solubility (ALOGPS)
- 1.74e-02 g/l
- LogS (ALOGPS)
- -4.35
- LogP (ALOGPS)
- 3.11
- Hydrogen Acceptors
- 8
- Hydrogen Donors
- 4
- Rotatable Bond Count
- 7
- Polar Surface Area
- 133.52
- Refractivity
- 101.40209999999998
- Polarizability
- 38.36266659853965
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- -4.595257607728987
- pKa (strongest acidic)
- 2.932811383225274
- Number of Rings
- 2
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- ChEBI
- 88363
- PubChem
- 10385447
- MetaboLights
- MTBLC88363
- PeakForestCompound
- 000465
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Phenolic acids
- Sub-class
- Hydroxycinnamic acids
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Stilbenes
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Not Available
- Direct Parent Name
- Stilbenes
- 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", "Styrenes"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "Benzenoid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Cinnamic acid", "Cinnamic acid or derivatives", "Coumaric acid or derivatives", "Dicarboxylic acid or derivatives", "Ether", "Hydrocarbon derivative", "Hydroxycinnamic acid", "Hydroxycinnamic acid or derivatives", "Methoxybenzene", "Methoxyphenol", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Phenol ether", "Phenoxy compound", "Stilbene", "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 | (71.01330434,1.074051511);(125.0602545,0.463324229);(137.0602545,1.380013315);(139.0759046,0.5705845083);(175.0395191,0.5770599528);(177.0551691,0.5287000171);(193.0500838,1.597566472);(195.0657338,0.7659347201);(205.0500838,0.369237051);(231.0293483,0.5683173014);(233.0449984,0.5929301306);(245.0449984,0.5978719999);(249.039913,1.113557873);(251.0555631,0.670736949);(263.0555631,1.241323451);(283.097034,0.6455326741);(295.097034,1.786196085);(315.0868632,0.7922819822);(323.0919486,4.143162867);(325.1075986,2.004906086);(327.0868632,6.527462586);(337.0712131,0.543557005);(339.0868632,1.640288634);(339.0868632,0.5489837088);(341.1025133,11.35249138);(343.1181633,1.500499938);(351.0868632,8.609756639);(355.0817778,1.023423354);(357.0974279,0.3657059008);(369.0974279,22.56460167);(387.1079926,23.83994001) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (71.01330434,2.489415566);(137.0602545,2.549105273);(149.0602545,1.273850717);(175.0395191,1.802091092);(193.0500838,2.927541178);(205.0500838,2.55326193);(217.0500838,1.467447942);(233.0449984,1.119752499);(245.0449984,1.130149726);(263.0555631,2.056940287);(269.0813839,1.032931073);(283.097034,3.386779927);(293.0813839,1.61262035);(295.097034,6.140421946);(297.112684,1.444043609);(309.0762985,2.249776309);(311.0919486,3.405300608);(321.0762985,1.176802931);(323.0919486,5.325232761);(325.1075986,3.875084517);(327.0868632,7.400503022);(337.0712131,3.260753866);(339.0868632,2.108817691);(339.0868632,2.235813579);(341.1025133,12.54720847);(343.1181633,1.959032035);(351.0868632,4.364418564);(355.0817778,1.773559534);(357.0974279,1.807830995);(369.0974279,9.02152085);(387.1079926,4.501991153) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (27.0234751,1.091464725);(51.0234751,1.472726395);(71.01330434,2.567890128);(95.01330434,1.678205071);(107.0496898,2.480766004);(123.0446045,1.63293722);(137.0602545,6.896693883);(149.0602545,1.979421844);(161.0602545,1.205426434);(177.0551691,0.9693748977);(205.0500838,7.541989535);(217.0500838,3.288733925);(219.0657338,1.108749945);(229.0500838,1.281558714);(241.0500838,1.211467597);(267.0657338,1.001132718);(269.0813839,8.439319854);(271.0606485,0.9399709844);(283.097034,12.23829686);(295.0606485,0.9016140926);(295.097034,15.36264718);(297.0762985,4.162653673);(297.0762985,1.313157978);(297.112684,1.697398772);(309.0762985,4.273451135);(311.0919486,1.421248019);(323.0919486,3.268614183);(325.0712131,3.05661985);(325.1075986,1.399495533);(327.0868632,3.064775942);(341.1025133,1.052196911) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (31.01838972,0.186101804);(41.00273965,0.3069343088);(55.01838972,0.1867675088);(59.01330434,1.070452485);(135.0446045,0.4766604253);(137.0602545,0.4856167634);(147.0446045,0.3647368207);(149.0602545,0.579305526);(175.0395191,0.3539066493);(177.0187836,0.4706954634);(191.0344337,0.2013714809);(193.0500838,5.092660623);(247.0242629,0.3331784877);(249.039913,0.3911869758);(293.0813839,0.3982180945);(295.097034,0.9525849491);(297.112684,1.798798948);(309.0762985,0.236845541);(311.0919486,0.2137354899);(323.0919486,1.901769736);(325.0712131,0.2074816493);(325.0712131,0.5439652599);(325.0712131,3.238076286);(337.0712131,0.2744524297);(339.0868632,1.049530221);(341.1025133,22.55406595);(353.0661278,0.5254857304);(355.0817778,0.3936754666);(367.0817778,3.987325157);(369.0610424,1.06152569);(385.0923425,50.16288808) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (59.01330434,2.257499284);(121.0289544,1.232518467);(135.0446045,10.75341333);(137.0602545,2.217938694);(147.0446045,2.011135147);(149.0602545,2.01294682);(161.023869,0.6635085836);(175.0395191,1.606113498);(177.0187836,5.059534428);(191.0344337,1.121997403);(193.0500838,10.47602464);(205.0500838,1.376605518);(247.0242629,1.768822131);(249.039913,2.380305297);(295.097034,2.433258298);(297.112684,2.627947316);(309.0762985,1.43379431);(311.0555631,0.871831635);(311.0919486,1.070516148);(323.0919486,2.348891758);(325.0712131,0.7025950074);(325.0712131,1.433223399);(325.0712131,10.36274983);(337.0712131,0.7667517184);(339.0868632,1.732868793);(341.1025133,12.54744116);(353.0661278,1.045282271);(355.0817778,0.699210196);(367.0817778,2.159746804);(369.0610424,3.30770007);(385.0923425,9.517828051) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00273965,3.559918272);(44.99765427,2.387084277);(55.01838972,1.436770983);(59.01330434,4.289930502);(121.0289544,2.219918059);(135.0446045,2.786055672);(137.023869,1.581119839);(147.008219,1.614659496);(147.0446045,5.557538681);(149.0602545,1.921853102);(161.023869,3.919837051);(175.0031336,2.320078045);(175.0395191,1.745490399);(177.0187836,7.823546611);(191.0344337,4.279683075);(193.0500838,15.77348552);(205.0500838,1.807343504);(231.0293483,1.37723667);(295.097034,2.009852544);(309.0762985,2.314457962);(311.0555631,2.07396624);(323.0919486,1.970588638);(325.0712131,1.926872206);(325.0712131,9.086504648);(337.0712131,2.357198518);(337.0712131,2.257310001);(339.0504777,1.742239579);(339.0504777,1.4056356);(351.0504777,1.745333296);(367.0817778,2.450804223);(369.0610424,2.257686784) |
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