Avenanthramide A
precursor
Showing entry for Avenanthramide A
Identification
- PhytoHub ID
- PHUB003092
- Name
- Avenanthramide A
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 299.282
- Monoisotopic Mass
- 299.079372523
- Chemical Formula
- C16H13NO5
- IUPAC Name
- Not Available
- InChI Key
- QGUMNWHANDITDB-FPYGCLRLSA-N
- InChI Identifier
InChI=1S/C16H13NO5/c18-11-4-1-10(2-5-11)3-8-15(20)17-14-7-6-12(19)9-13(14)16(21)22/h1-9,18-19H,(H,17,20)(H,21,22)/b8-3+
- SMILES
OC(=O)C1=CC(O)=CC=C1NC(=O)\C=C\C1=CC=C(O)C=C1
- Structure
Structure for Avenanthramide A
Calculated Properties
- Solubility (ALOGPS)
- Not Available
- LogS (ALOGPS)
- Not Available
- LogP (ALOGPS)
- Not Available
- Hydrogen Acceptors
- 5
- Hydrogen Donors
- 4
- Rotatable Bond Count
- 4
- Polar Surface Area
- 106.86000000000001
- Refractivity
- Not Available
- Polarizability
- Not Available
- Formal Charge
- Not Available
- Physiological Charge
- Not Available
- pKa (strongest basic)
- -2.0315529503969465
- pKa (strongest acidic)
- 3.3071191264897095
- Number of Rings
- Not Available
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Miscellaneous polyphenols
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Cinnamic acids and derivatives
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Hydroxycinnamic acids and derivatives
- Direct Parent Name
- Avenanthramides
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "Acylaminobenzoic acid and derivatives", "Anilides", "Benzoic acids", "Benzoyl derivatives", "Carbonyl compounds", "Carboxylic acids", "Coumaric acids and derivatives", "Hydrocarbon derivatives", "Hydroxybenzoic acid derivatives", "Monocarboxylic acids and derivatives", "N-arylamides", "N-cinnamoylanthranilic acids", "Organic oxides", "Organopnictogen compounds", "Secondary carboxylic acid amides", "Styrenes", "Vinylogous amides"]
- External Descriptor Annotations
- ["hydroxycinnamic acid"]
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "Acylaminobenzoic acid or derivatives", "Anilide", "Aromatic homomonocyclic compound", "Avenanthramide", "Benzenoid", "Benzoic acid", "Benzoic acid or derivatives", "Benzoyl", "Carbonyl group", "Carboxamide group", "Carboxylic acid", "Carboxylic acid derivative", "Cinnamic acid amide", "Coumaric acid or derivatives", "Hydrocarbon derivative", "Hydroxybenzoic acid", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "N-arylamide", "N-cinnamoylanthranilic acid", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Phenol", "Secondary carboxylic acid amide", "Styrene", "Vinylogous amide"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (77.00219012,1.340156988);(107.0365617,1.782291995);(118.0413131,2.551345747);(119.0491377,4.916195895);(120.0569623,1.765009569);(134.0236512,3.063604726);(136.0393004,3.129892287);(147.0440518,4.869154587);(148.0518764,3.224703448);(149.059701,3.463421179);(151.0263899,5.027186375);(152.0342145,9.662000892);(153.0420391,5.502874706);(154.0498637,1.701705188);(229.0369532,1.529558138);(242.0447778,2.012995647);(251.0576883,2.016479445);(252.0655129,1.711148723);(253.0733375,3.1742626);(254.0811621,2.035216544);(255.0526024,1.377646081);(255.0889867,5.59034);(268.060427,1.949004599);(269.0682516,1.887983809);(270.0760762,4.797113306);(271.0839008,1.919787108);(281.0682516,7.510261207);(282.0715149,1.396375319);(282.0760762,5.490540714);(298.0709903,1.341582954);(299.0788149,2.260160225) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (71.03115062,0.8273758903);(72.03897522,0.7135671947);(73.04679982,6.707454703);(74.05462442,0.6634454593);(75.06244902,0.6478575922);(89.04171392,1.345565752);(191.0886615,1.142190788);(219.0835756,7.884442448);(220.0859492,1.481971064);(282.0976129,0.9423420584);(296.1132621,0.9769718958);(297.1210867,0.9320539705);(324.1081762,0.6386728479);(399.1680343,0.6507163912);(414.1551238,1.333283379);(425.1472992,0.8475773301);(426.1551238,6.756251523);(427.1573775,2.411383496);(428.1558826,0.912974187);(441.1422133,0.7025696145);(442.1500379,2.600339473);(443.1522937,0.9290657959);(443.1578625,2.700760294);(444.16012,0.965349959);(444.1656871,1.417791611);(498.1946476,0.8654750077);(499.1660879,0.7210881421);(500.1739125,11.46719341);(501.1759182,4.944752429);(502.1743716,2.277992462);(503.1751829,0.6188383486) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (104.0256639,0.9585095824);(105.0334885,1.201809206);(106.0413131,1.32207766);(109.0522109,1.001079607);(117.0334885,1.905434145);(118.0413131,1.217235299);(119.0491377,4.597223871);(120.0569623,1.578266761);(135.0314758,0.9522795289);(136.0393004,1.619433412);(138.0311413,0.9445583944);(145.0284026,0.8953528904);(147.0440518,2.664771014);(151.0263899,0.9277100169);(152.0342145,1.550159977);(153.0420391,3.538631991);(154.0498637,1.045269394);(180.0291286,1.347100666);(242.0447778,1.011165651);(251.0576883,1.118469724);(252.0655129,1.114970084);(253.0733375,1.668065378);(254.0811621,1.989352708);(255.0889867,2.238014103);(268.060427,0.9850326861);(270.0760762,2.060001891);(281.0682516,3.276353899);(282.0760762,3.485409606);(297.0631657,1.162610625);(298.0709903,1.398765687);(299.0788149,2.51684681) | |
| LC-MS/MS | LC-ESI-qToF | Positive | Not Available | View Spectrum | (91.055908,412.0);(119.049248,10244.0);(120.051834,1212.0);(136.037735,676.0);(137.042297,440.0);(147.044128,63776.0);(148.047256,6148.0);(149.053467,624.0);(180.986176,316.0);(239.236359,456.0);(257.248749,1104.0);(258.248535,356.0);(282.075195,364.0) | |
| LC-MS/MS | Not Available | positive | Not Available | View Spectrum | (91.055908,0.646011);(119.049248,16.062469);(120.051834,1.900401);(136.037735,1.05996);(137.042297,0.689915);(147.044128,100.0);(148.047256,9.63999);(149.053467,0.978424);(180.986176,0.495484);(239.236359,0.715003);(257.248749,1.731059);(258.248535,0.558204);(282.075195,0.570748) | |
| LC-MS/MS | Not Available | positive | Not Available | View Spectrum | (79.020737,0.443707);(87.253189,0.573572);(89.414894,0.959561);(91.054367,32.585405);(101.060509,0.790015);(105.025002,0.533891);(109.064217,0.624076);(118.032677,0.660149);(119.00338,0.959561);(119.025398,1.305869);(119.049332,48.428989);(119.085922,0.811659);(120.051414,4.487573);(121.038483,0.49421);(129.044998,0.580787);(136.038513,1.5656);(145.839966,0.667364);(146.508057,0.328271);(146.907166,0.501425);(147.043777,100.0);(147.093918,0.389596);(147.118118,0.544713);(148.047104,2.640597);(149.133011,1.287832);(150.966553,0.642112);(158.080322,0.580787);(160.215164,0.295805);(175.039688,0.588002);(190.02475,0.479781);(202.092621,0.382382);(206.020599,0.580787);(207.028458,0.728689);(208.038574,1.832546);(223.062729,3.120378);(236.072296,0.811659);(247.166748,1.363587);(301.067474,1.13993);(1346.167847,0.652935);(1614.40686,1.356372) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (95.04968984,0.4285913553);(107.0496898,0.5184266339);(108.0449388,1.079427492);(119.0496898,3.272933229);(121.0653399,0.292169071);(131.0496898,0.1665989079);(136.0398534,2.811808379);(138.0555035,0.3300638207);(145.0289544,0.5469649971);(147.0446045,0.9451226994);(149.0602545,0.3679077731);(152.0347681,31.0906941);(154.0504181,4.312733714);(156.0660682,0.1864461159);(160.0398534,0.2266506254);(180.0296827,0.7760748665);(188.0347681,0.1899500136);(194.0453327,0.58113527);(204.0296827,0.2435824594);(206.0453327,0.6612353042);(228.0660682,0.3704099066);(236.0711536,0.7371670527);(252.0660682,0.6032299081);(254.0817182,7.88079694);(256.0973683,0.7473813248);(264.0660682,1.049867422);(268.0609828,0.1954882476);(270.0766329,0.3848118575);(282.0766329,0.7214632416);(282.0766329,12.49957591);(300.0871975,25.78129136) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (95.04968984,0.3803170433);(107.0496898,1.011471903);(108.0449388,9.295647563);(119.0496898,7.334797785);(121.0653399,0.6458757114);(131.0496898,0.5560317258);(136.0398534,5.924072089);(138.0555035,0.4291996681);(145.0289544,0.8649589159);(147.0446045,8.66090859);(149.0602545,0.6597576071);(152.0347681,39.6183659);(154.0504181,1.946153511);(160.0398534,0.5975010818);(180.0296827,0.831855809);(188.0347681,0.3450234007);(204.0296827,0.3882109165);(206.0453327,0.5647924791);(224.0711536,0.2128077103);(236.0711536,0.8935233853);(238.0868036,0.4208126542);(252.0660682,0.4162927882);(254.0453327,0.2176050138);(254.0817182,5.110543813);(256.0973683,1.914065109);(258.0766329,0.4016174323);(264.0660682,1.283373561);(270.0766329,0.4487049682);(282.0766329,0.3251589696);(282.0766329,5.032413425);(300.0871975,3.268139465) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (51.0234751,1.450264681);(52.01872406,1.335224512);(54.03437413,2.111606011);(55.01838972,1.292514954);(65.03912516,0.9627700831);(77.03912516,3.832532821);(79.01838972,0.8588674082);(80.01363868,9.437959909);(82.02928875,3.658204316);(89.03912516,4.658217289);(91.05477522,0.8796354837);(98.02420337,0.6075203611);(101.023869,1.173708157);(103.0547752,0.6481547805);(107.0496898,3.111892185);(108.0449388,13.09108076);(119.0496898,11.30281351);(121.0653399,0.7326271507);(123.008219,1.276116985);(124.0034679,1.131707509);(124.0398534,0.6441620017);(125.023869,1.168090719);(126.019118,1.566056117);(131.0496898,0.7446341786);(136.0398534,4.492971623);(145.0289544,0.800738714);(147.0446045,0.5898311538);(152.0347681,21.96680343);(160.0398534,1.526486604);(224.0711536,1.329460621);(236.0711536,1.617345972) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (93.03403978,0.1217676941);(105.0340398,0.6020853019);(106.0292887,1.802517096);(117.0340398,0.121026485);(119.0496898,0.9054381565);(129.0340398,0.1423614443);(134.0242034,1.081524496);(136.0398534,0.2075360791);(137.023869,0.1434945328);(143.0133043,0.0867914461);(145.0289544,0.5102541513);(147.0446045,5.680919466);(148.0398534,0.1784678458);(150.019118,0.4221626542);(152.0347681,2.559808412);(154.0504181,0.1885195724);(178.0140326,0.5122523115);(180.0296827,0.3101737121);(192.0296827,0.2497745758);(198.0555035,0.1361480437);(200.0711536,0.1945731588);(234.0555035,0.2127387901);(236.0711536,8.404210277);(250.0504181,0.1335255984);(252.0660682,0.7038178739);(254.0817182,34.13667034);(268.0609828,0.1598513569);(272.0558974,0.2034923847);(280.0609828,0.6674183581);(280.0609828,4.308307039);(298.0715475,34.91237135) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (93.03403978,0.274392269);(105.0340398,1.763649646);(106.0292887,10.47231354);(117.0340398,0.4501748416);(119.0496898,2.338702719);(129.0340398,0.4895232522);(134.0242034,3.445126304);(136.0398534,1.080151386);(145.0289544,5.603693758);(147.0446045,5.474190995);(148.0398534,1.699777717);(150.019118,0.8624357906);(152.0347681,3.540668683);(154.0504181,0.3444594472);(160.0398534,0.5310209397);(178.0140326,1.023063472);(180.0296827,0.2867702715);(192.0296827,0.8017764231);(212.0711536,0.6259117751);(224.0711536,0.4422977121);(234.0555035,0.3104701968);(236.0711536,14.7705288);(250.0504181,0.3351628678);(252.0660682,1.3391922);(254.0817182,29.64732599);(256.0609828,0.3548098791);(272.0558974,0.2464628813);(280.0609828,0.3916674049);(280.0609828,3.016276087);(282.0402474,0.2913826087);(298.0715475,7.74662015) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (40.01872406,0.9253456715);(41.00273965,4.85724547);(41.99798862,2.65298654);(44.99765427,0.7318013567);(67.01838972,0.6137717144);(80.01363868,1.194784818);(93.03403978,2.079395447);(101.0391252,0.8448597524);(105.0340398,3.123871198);(106.0292887,32.03021968);(108.0449388,0.6615490793);(110.0242034,1.010819112);(115.0183897,0.4897812101);(117.0340398,2.580792798);(119.0496898,2.946266469);(122.0242034,1.676214367);(129.0340398,1.416884338);(134.0242034,8.321919519);(136.0398534,1.86272018);(145.0289544,4.994004287);(147.0446045,4.247621574);(148.0398534,3.845265064);(150.019118,4.985512968);(152.0347681,4.167339316);(160.0398534,0.5837016624);(162.0555035,1.07765006);(178.0140326,0.9287908755);(192.0296827,0.8758072832);(212.0711536,0.9027665227);(236.0711536,2.240552343);(254.0817182,1.129759319) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (147.04406,100.0);(147.04406,100.0);(147.04406,100.0);(147.04406,100.0);(282.07608,39.37);(282.07608,39.37);(282.07608,39.37);(282.07608,39.37);(282.07608,39.37);(282.07608,39.37);(282.07608,39.37);(282.07608,39.37);(282.07608,39.37);(282.07608,39.37);(282.07608,39.37);(300.08665,23.14);(300.08665,23.14);(300.08665,23.14);(300.08665,23.14);(300.08665,23.14);(300.08665,23.14);(300.08665,23.14);(300.08665,23.14);(300.08665,23.14);(300.08665,23.14) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (119.04914,31.36);(119.04914,31.36);(119.04914,31.36);(119.04914,31.36);(129.03349,11.23);(129.03349,11.23);(136.0393,24.81);(136.0393,24.81);(145.02841,11.04);(145.02841,11.04);(145.02841,11.04);(145.02841,11.04);(147.04406,100.0);(147.04406,100.0);(147.04406,100.0);(147.04406,100.0);(164.03422,57.0);(282.07608,42.27);(282.07608,42.27);(282.07608,42.27);(282.07608,42.27);(282.07608,42.27);(282.07608,42.27);(282.07608,42.27);(282.07608,42.27);(282.07608,42.27);(282.07608,42.27);(282.07608,42.27) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (77.03858,12.56);(79.05423,5.43);(79.05423,5.43);(91.01784,5.38);(91.05423,15.82);(101.03858,7.78);(103.05423,11.22);(105.03349,10.19);(105.03349,10.19);(107.04914,12.48);(107.04914,12.48);(108.04439,25.8);(117.03349,9.32);(117.03349,9.32);(119.04914,100.0);(119.04914,100.0);(119.04914,100.0);(119.04914,100.0);(121.06479,14.95);(121.06479,14.95);(121.06479,14.95);(121.06479,14.95);(129.03349,13.47);(129.03349,13.47);(131.04914,19.19);(131.04914,19.19);(136.0393,12.27);(136.0393,12.27);(145.02841,5.4);(145.02841,5.4);(145.02841,5.4);(145.02841,5.4);(147.04406,19.29);(147.04406,19.29);(147.04406,19.29);(147.04406,19.29);(154.04987,9.65);(154.04987,9.65);(202.08626,4.88);(226.08626,8.14);(226.08626,8.14);(232.06043,7.43);(232.06043,7.43);(238.08626,10.53);(238.08626,10.53);(238.08626,10.53);(242.04478,7.03);(242.04478,7.03);(242.04478,7.03);(244.06043,7.1);(244.06043,7.1);(246.07608,4.7);(246.07608,4.7);(258.07608,12.33);(258.07608,12.33);(258.07608,12.33) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (108.04549,10.06);(119.05024,28.46);(119.05024,28.46);(119.05024,28.46);(119.05024,28.46);(236.0717,33.29);(236.0717,33.29);(236.0717,33.29);(254.08227,100.0);(254.08227,100.0);(254.08227,100.0);(254.08227,100.0);(254.08227,100.0);(254.08227,100.0);(254.08227,100.0);(298.0721,33.85);(298.0721,33.85);(298.0721,33.85);(298.0721,33.85);(298.0721,33.85);(298.0721,33.85);(298.0721,33.85);(298.0721,33.85);(298.0721,33.85);(298.0721,33.85) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (91.01894,4.05);(91.05532,5.35);(101.03967,9.69);(106.02984,8.17);(108.04549,24.57);(117.03459,5.58);(119.05024,100.0);(119.05024,100.0);(119.05024,100.0);(119.05024,100.0);(134.02475,41.18);(134.02475,41.18);(136.0404,6.42);(145.0295,14.43);(145.0295,14.43);(145.0295,14.43);(148.0404,4.94);(228.06662,4.19);(228.06662,4.19);(228.06662,4.19);(236.0717,25.5);(236.0717,25.5);(236.0717,25.5);(252.06662,4.19);(252.06662,4.19);(252.06662,4.19);(254.08227,27.78);(254.08227,27.78);(254.08227,27.78);(254.08227,27.78);(254.08227,27.78);(254.08227,27.78);(254.08227,27.78);(280.06153,9.23);(280.06153,9.23);(280.06153,9.23);(280.06153,9.23);(280.06153,9.23);(280.06153,9.23);(280.06153,9.23);(280.06153,9.23);(296.05645,9.65);(296.05645,9.65);(296.05645,9.65);(296.05645,9.65);(298.0721,8.72);(298.0721,8.72);(298.0721,8.72);(298.0721,8.72);(298.0721,8.72);(298.0721,8.72);(298.0721,8.72);(298.0721,8.72);(298.0721,8.72);(298.0721,8.72) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (43.01894,4.0);(51.02402,9.83);(65.03967,13.58);(89.03967,6.53);(91.05532,7.99);(93.03459,23.04);(101.03967,22.84);(106.02984,12.3);(108.04549,22.48);(117.03459,49.82);(119.05024,100.0);(119.05024,100.0);(119.05024,100.0);(119.05024,100.0);(122.02475,4.79);(134.02475,17.85);(134.02475,17.85);(136.0404,4.28);(148.0404,4.12);(152.03532,6.54);(152.03532,6.54);(152.03532,6.54);(152.03532,6.54);(172.0404,6.7);(172.0404,6.7);(196.0404,3.71);(198.05605,5.01);(198.05605,5.01);(226.08735,3.84);(228.06662,4.51);(228.06662,4.51);(228.06662,4.51);(236.0717,7.89);(236.0717,7.89);(236.0717,7.89);(256.06153,4.44);(256.06153,4.44);(256.06153,4.44) |
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