Homocapsaicin
precursor
Showing entry for Homocapsaicin
Identification
- PhytoHub ID
- PHUB001446
- Name
- Homocapsaicin
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 319.445
- Monoisotopic Mass
- 319.214743798
- Chemical Formula
- C19H29NO3
- IUPAC Name
- (7E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-9-methyldec-7-enamide
- InChI Key
- JKIHLSTUOQHAFF-VQHVLOKHSA-N
- InChI Identifier
InChI=1S/C19H29NO3/c1-15(2)9-7-5-4-6-8-10-19(22)20-14-16-11-12-17(21)18(13-16)23-3/h7,9,11-13,15,21H,4-6,8,10,14H2,1-3H3,(H,20,22)/b9-7+
- SMILES
COC1=CC(CNC(=O)CCCCC\C=C\C(C)C)=CC=C1O
- Structure
Structure for Homocapsaicin
Calculated Properties
- Solubility (ALOGPS)
- 4.47e-03 g/l
- LogS (ALOGPS)
- -4.85
- LogP (ALOGPS)
- 4.43
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 10
- Polar Surface Area
- 58.56
- Refractivity
- 94.91839999999999
- Polarizability
- 38.0072134623626
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -1.4198544169404401
- pKa (strongest acidic)
- 9.928691031979335
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Miscellaneous polyphenols
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Phenols
- Super-class
- Benzenoids
- Sub-class
- Methoxyphenols
- Direct Parent Name
- Methoxyphenols
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "Alkyl aryl ethers", "Anisoles", "Carbonyl compounds", "Hydrocarbon derivatives", "Methoxybenzenes", "N-acyl amines", "Organic oxides", "Organonitrogen compounds", "Organopnictogen compounds", "Phenoxy compounds", "Secondary carboxylic acid amides"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "Carbonyl group", "Carboxamide group", "Carboxylic acid derivative", "Ether", "Fatty acyl", "Fatty amide", "Hydrocarbon derivative", "Methoxybenzene", "Methoxyphenol", "Monocyclic benzene moiety", "N-acyl-amine", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Phenol ether", "Phenoxy compound", "Secondary carboxylic acid 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 | (41.03857442,1.104284294);(43.05422362,1.170883496);(44.01308792,1.079324898);(55.05422362,2.421453462);(81.06987282,1.021652758);(82.07769742,0.8744840614);(83.08552202,3.015794834);(95.08552202,0.9984654883);(97.10117122,0.986791335);(111.1168204,1.1035733);(123.1168204,1.069379171);(125.1324696,2.332228351);(135.0440518,0.9724643191);(136.0518764,1.112111616);(137.059701,2.909201667);(138.0675256,0.8903139021);(139.1481188,2.701439169);(152.0705988,2.376404754);(167.1430329,1.152749748);(180.0655129,3.0105992);(206.0811621,1.228960221);(207.0889867,0.8809821896);(208.0968113,1.559888521);(220.0968113,1.575402477);(221.1046359,0.8824428662);(222.1124605,1.967168752);(234.1124605,1.871225958);(235.1202851,1.185316565);(236.1281097,2.291480553);(276.1594081,1.568572497);(304.1907065,3.980098652) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (41.03857442,1.254406937);(43.05422362,0.9928728777);(44.01308792,1.178290801);(55.05422362,1.878154511);(67.05422362,0.881957776);(73.04679982,3.389166297);(81.06987282,1.076761499);(83.08552202,1.166882211);(95.08552202,0.8466677568);(97.10117122,1.163707043);(111.1168204,0.9357959204);(123.1168204,0.9068003596);(125.1324696,1.636775048);(139.1481188,5.072866255);(167.1430329,1.630742888);(209.0992248,1.998029839);(224.1101226,1.348821375);(252.1050367,2.50848382);(278.1206859,0.9340684559);(280.1363351,1.185602388);(292.1363351,1.197864511);(294.1519843,1.495761832);(306.1519843,1.423373671);(307.1598089,0.9016321536);(308.1676335,1.743064892);(318.2063557,0.8397669113);(319.2141803,0.8786308162);(348.1989319,1.18418464);(375.2224057,0.846060859);(376.2302303,6.810293439);(377.2329121,2.013180466) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (41.03857442,1.104284294);(43.05422362,1.170883496);(44.01308792,1.079324898);(55.05422362,2.421453462);(81.06987282,1.021652758);(82.07769742,0.8744840614);(83.08552202,3.015794834);(95.08552202,0.9984654883);(97.10117122,0.986791335);(111.1168204,1.1035733);(123.1168204,1.069379171);(125.1324696,2.332228351);(135.0440518,0.9724643191);(136.0518764,1.112111616);(137.059701,2.909201667);(138.0675256,0.8903139021);(139.1481188,2.701439169);(152.0705988,2.376404754);(167.1430329,1.152749748);(180.0655129,3.0105992);(206.0811621,1.228960221);(207.0889867,0.8809821896);(208.0968113,1.559888521);(220.0968113,1.575402477);(221.1046359,0.8824428662);(222.1124605,1.967168752);(234.1124605,1.871225958);(235.1202851,1.185316565);(236.1281097,2.291480553);(276.1594081,1.568572497);(304.1907065,3.980098652) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (57.07042529,0.9229047313);(59.08607535,0.4350795603);(69.07042529,0.376509894);(83.08607535,0.3848593077);(97.10172542,0.4189156131);(111.1173755,0.353575391);(120.0449388,0.2726512778);(125.1330255,0.2720543633);(137.0602545,15.22739265);(138.0555035,0.604851781);(139.0759046,0.2631274286);(139.1486756,2.195706715);(150.0555035,4.48625797);(152.0711536,36.09930848);(154.0868036,4.908070581);(158.1181038,0.2776786894);(160.1337538,0.2709440193);(165.1279402,0.9341522388);(167.1435902,0.9669840119);(169.1592403,0.5536326787);(180.0660682,0.6172037953);(184.1701393,0.4129354053);(262.1443185,0.9698984418);(264.1599686,0.7659292992);(276.1599686,0.7462587328);(278.1756186,1.210344691);(288.1963541,0.5950305874);(290.2120041,0.2668932889);(302.2120041,3.789526524);(304.1912687,0.3349143491);(320.2225688,20.0664075) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (57.07042529,1.707115763);(67.05477522,0.5246302849);(69.07042529,0.8218009738);(81.07042529,0.4389111485);(83.08607535,0.9515516567);(95.08607535,0.4992558979);(97.10172542,0.768981744);(107.0496898,2.073651444);(108.0449388,0.5964796597);(111.1173755,0.6261316959);(120.0449388,2.050786869);(122.0605889,3.115092309);(125.0602545,1.723669343);(137.0602545,16.05744218);(138.0555035,0.5916775958);(139.1486756,2.076076848);(141.1643257,0.4336600868);(149.1330255,0.8357713751);(150.0555035,0.7106981269);(151.1486756,0.5352609535);(152.0711536,53.33366657);(154.0868036,1.611104334);(165.1279402,0.5495975015);(167.1435902,2.389738788);(169.1592403,0.7619549956);(171.1748904,0.4262039616);(180.0660682,0.3718572308);(262.1443185,0.4259525144);(288.1963541,0.4787960409);(302.2120041,1.027122646);(320.2225688,1.48535946) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (41.03912516,1.336524949);(51.0234751,3.124860415);(52.01872406,0.8843390425);(54.03437413,0.8514664381);(55.05477522,1.038891654);(57.07042529,1.587237492);(67.05477522,1.556264419);(69.07042529,1.303964194);(78.03437413,4.962836311);(79.01838972,1.073949296);(80.05002419,4.451514164);(81.03403978,1.504371557);(81.07042529,1.338125211);(83.08607535,2.65150607);(94.02928875,0.9047707542);(95.08607535,1.015395692);(96.04493881,0.8707679621);(97.10172542,0.8954098305);(107.0496898,11.19005368);(111.0446045,1.099618319);(120.0449388,4.474452189);(122.0605889,3.716496063);(123.1173755,0.8798347005);(125.0602545,1.58335119);(125.1330255,0.81752225);(134.0605889,3.062288987);(136.0398534,4.321782666);(137.0602545,23.27664482);(138.0555035,1.03553431);(150.0555035,1.127053461);(152.0711536,12.06317191) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (31.01838972,0.2150515511);(41.99798862,0.6208571488);(57.07042529,0.217652928);(107.0133043,0.2932481572);(123.0446045,2.926697902);(123.1173755,0.2038678395);(125.0602545,0.1916096783);(125.1330255,0.2313956262);(135.0446045,0.3021912255);(136.0398534,0.2731912682);(139.1486756,1.264726253);(148.0398534,0.1823861669);(150.0555035,0.9564979515);(152.0711536,3.494083523);(154.0868036,0.2392750225);(164.1439246,1.486341675);(165.1279402,0.599665048);(167.1435902,4.675342283);(169.1592403,1.902923952);(178.0504181,0.8892565843);(180.0660682,0.5064505174);(180.1388392,0.2120422531);(182.1544893,8.761230263);(192.0660682,0.2440175496);(194.0817182,0.7123255631);(262.180704,0.2467613616);(286.180704,0.316587299);(288.1963541,0.1911793405);(300.1963541,5.838049951);(302.1756186,0.8489776162);(318.2069188,60.9561165) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (40.01872406,0.8485915441);(41.99798862,2.566329158);(44.01363868,0.6053528093);(107.0133043,2.745276339);(123.0446045,5.421842084);(136.0398534,3.748431612);(139.1486756,3.929446879);(148.0398534,0.9779052429);(150.0555035,1.71258431);(152.0711536,9.040486164);(154.0868036,0.8132758648);(164.1439246,2.856046499);(165.1279402,3.3182898);(167.1435902,3.94200421);(169.1592403,0.682880098);(178.0504181,3.343683312);(180.0660682,0.8501317584);(180.1388392,1.446970996);(182.1544893,10.68520462);(190.1595746,0.7650895539);(192.0660682,0.7475084579);(194.0817182,1.708516702);(208.1701393,2.700865842);(244.1701393,0.6163242294);(270.1857894,0.7026695811);(276.1963541,0.8980096093);(286.180704,0.9313901827);(288.1963541,0.7853887153);(300.1963541,6.860293239);(302.1756186,4.794007038);(318.2069188,18.95520355) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00273965,4.90472529);(41.99798862,26.0916058);(43.01838972,3.422118393);(44.01363868,2.629522244);(52.01872406,1.422618816);(55.05477522,1.553112339);(58.02928875,3.971485156);(97.0289544,1.108638126);(107.0133043,3.166682803);(108.0449388,1.218186064);(109.0289544,0.9503258622);(120.0449388,2.011113783);(123.0446045,2.8493731);(123.1173755,2.106723256);(134.0242034,1.583136365);(136.0398534,7.270633412);(137.1330255,1.454366677);(139.1486756,3.137510947);(148.0398534,1.497082685);(150.0555035,2.416208355);(152.0711536,1.188081989);(162.0555035,1.06829783);(164.0347681,1.657614889);(164.1439246,3.497583729);(165.1279402,1.892948843);(166.1231891,2.456188547);(167.1435902,1.937988877);(178.0504181,2.906198541);(180.1388392,0.9468236004);(182.1544893,6.626563771);(246.1857894,1.056539906) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (105.03349,4.32);(105.03349,4.32);(109.06479,4.2);(109.06479,4.2);(109.06479,4.2);(122.06004,4.1);(122.06004,4.1);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(154.08626,22.24);(154.08626,22.24);(154.08626,22.24);(154.08626,22.24);(154.08626,22.24);(154.08626,22.24);(154.08626,22.24);(196.16959,4.6);(264.15942,5.17);(264.15942,5.17);(320.22202,33.29);(320.22202,33.29);(320.22202,33.29);(320.22202,33.29);(320.22202,33.29);(320.22202,33.29) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (43.05423,1.57);(55.05423,2.78);(55.05423,2.78);(57.06988,1.59);(69.06988,2.36);(69.06988,2.36);(81.06988,2.17);(81.06988,2.17);(83.08553,1.8);(83.08553,1.8);(95.08553,1.84);(95.08553,1.84);(105.03349,7.32);(105.03349,7.32);(107.04914,2.73);(107.04914,2.73);(109.06479,7.01);(109.06479,7.01);(109.06479,7.01);(111.08044,3.54);(111.08044,3.54);(111.08044,3.54);(122.06004,5.08);(122.06004,5.08);(123.08044,2.6);(123.08044,2.6);(125.09609,2.78);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(140.10699,3.13);(140.10699,3.13);(154.08626,20.75);(154.08626,20.75);(154.08626,20.75);(154.08626,20.75);(154.08626,20.75);(154.08626,20.75);(154.08626,20.75);(222.11247,1.59);(246.14886,2.47);(262.14377,1.52);(264.15942,3.42);(264.15942,3.42);(276.15942,1.41);(278.17507,3.21);(278.17507,3.21);(302.21146,2.43);(302.21146,2.43);(304.19072,2.02);(304.19072,2.02);(320.22202,4.37);(320.22202,4.37);(320.22202,4.37);(320.22202,4.37);(320.22202,4.37);(320.22202,4.37) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (51.02293,2.47);(53.03858,3.75);(55.05423,4.28);(55.05423,4.28);(65.03858,11.61);(67.05423,5.59);(67.05423,5.59);(69.06988,5.98);(69.06988,5.98);(79.05423,2.13);(80.04948,2.65);(81.06988,10.8);(81.06988,10.8);(83.08553,2.93);(83.08553,2.93);(93.06988,4.27);(93.06988,4.27);(95.08553,4.16);(95.08553,4.16);(105.03349,6.53);(105.03349,6.53);(107.04914,4.04);(107.04914,4.04);(109.06479,8.32);(109.06479,8.32);(109.06479,8.32);(119.08553,1.63);(119.08553,1.63);(121.02841,1.86);(121.06479,9.7);(123.04406,3.71);(123.04406,3.71);(124.07569,2.59);(124.07569,2.59);(124.07569,2.59);(135.04406,4.29);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(139.07536,3.11);(139.07536,3.11);(139.07536,3.11);(139.07536,3.11);(139.07536,3.11);(139.07536,3.11);(139.07536,3.11);(140.10699,1.88);(140.10699,1.88);(143.10666,1.75);(143.10666,1.75);(145.12231,1.72);(145.12231,1.72);(152.0706,4.96);(152.0706,4.96);(152.0706,4.96);(152.0706,4.96);(152.0706,4.96);(232.16959,2.92);(250.21654,2.67) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (41.99854,12.4);(164.14447,8.3);(182.15504,100.0);(318.20747,12.34);(318.20747,12.34);(318.20747,12.34);(318.20747,12.34);(318.20747,12.34);(318.20747,12.34);(318.20747,12.34) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (41.99854,100.0);(44.01419,18.31);(46.02984,6.53);(58.02984,20.17);(60.04549,2.29);(72.04549,6.49);(135.04515,4.59);(135.04515,4.59);(136.0404,2.28);(137.13357,3.22);(139.14922,10.75);(140.10809,3.46);(164.14447,6.54);(165.12849,6.67);(166.12374,3.55);(180.13939,2.6);(182.15504,40.04);(318.20747,2.55);(318.20747,2.55);(318.20747,2.55);(318.20747,2.55);(318.20747,2.55);(318.20747,2.55);(318.20747,2.55) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.99854,100.0);(44.01419,16.34);(58.02984,58.33);(70.02984,25.11);(72.04549,41.01);(74.06114,12.39);(100.07679,16.37);(107.01385,14.89);(107.08662,12.89);(109.10227,15.87);(110.06114,18.9);(112.07679,44.8);(114.09244,29.26);(121.0295,14.8);(121.10227,11.1);(122.06114,12.16);(124.07679,21.68);(126.09244,16.15);(135.04515,24.69);(135.04515,24.69);(136.0404,16.2);(138.09244,41.0);(140.10809,32.24);(164.10809,10.33);(165.12849,12.96);(166.12374,31.77);(167.14414,16.32);(232.17069,14.19);(232.17069,14.19);(246.18634,27.52);(246.18634,27.52);(246.18634,27.52);(262.18125,12.93);(262.18125,12.93);(300.16052,13.39);(300.16052,13.39) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Hot chili (Capsicum annuum, C. frutescens) | Vegetables, Fruit vegetables | 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