Falcarinolone
precursor
Showing entry for Falcarinolone
Identification
- PhytoHub ID
- PHUB001869
- Name
- Falcarinolone
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- 18089-23-1
- Average Mass
- 258.361
- Monoisotopic Mass
- 258.161979948
- Chemical Formula
- C17H22O2
- IUPAC Name
- (9Z)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-one
- InChI Key
- STNWZOBISHHDCD-UVTDQMKNSA-N
- InChI Identifier
InChI=1S/C17H22O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14,17,19H,2-3,5-9H2,1H3/b14-10-
- SMILES
CCCCCCC\C=C/C(O)C#CC#CC(=O)C=C
- Structure
Structure for Falcarinolone
Calculated Properties
- Solubility (ALOGPS)
- 3.97e-03 g/l
- LogS (ALOGPS)
- -4.81
- LogP (ALOGPS)
- 4.70
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 11
- Polar Surface Area
- 37.3
- Refractivity
- 81.93409999999999
- Polarizability
- 31.726846078918232
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -3.5708629485243377
- pKa (strongest acidic)
- 13.234881233369144
- Number of Rings
- 0
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- PubChem
- 6442185
- HMDB
- HMDB0037645
- PeakForestCompound
- 000920
Taxonomy as Food Phytochemical
- Family
- Miscellaneous phytochemicals
- Class
- Not Available
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Fatty Acyls
- Super-class
- Lipids and lipid-like molecules
- Sub-class
- Fatty alcohols
- Direct Parent Name
- Fatty alcohols
- Alternative Parent Names
- ["Acryloyl compounds", "Enones", "Hydrocarbon derivatives", "Ketones", "Organic oxides", "Secondary alcohols"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Acryloyl-group", "Alcohol", "Aliphatic acyclic compound", "Alpha,beta-unsaturated ketone", "Carbonyl group", "Enone", "Fatty alcohol", "Hydrocarbon derivative", "Ketone", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Secondary alcohol"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (27.02292522,1.141314447);(29.03857442,1.328532835);(41.03857442,1.198541229);(43.05422362,1.595701202);(55.01783932,4.911581332);(55.05422362,1.185368876);(57.06987282,1.578168963);(69.06987282,1.172482912);(71.08552202,1.561017797);(83.08552202,1.562286016);(85.10117122,2.103264419);(101.0021901,1.09828778);(102.0100147,0.9483227896);(103.0178393,1.207172232);(104.0256639,1.278276047);(115.0178393,0.9606829597);(123.1168204,1.068001586);(125.1324696,1.586340911);(126.1402942,0.8743469499);(132.020578,1.541825725);(133.0284026,2.701540484);(155.0491377,1.519161091);(155.1430329,2.120615842);(159.0440518,0.9510197102);(187.0753502,1.436364805);(201.0909994,1.420216749);(215.1066486,1.404269922);(229.1222978,1.29043016);(231.137947,1.133176146);(240.1508575,2.480548973);(241.1586821,1.83549763) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (27.02292522,1.348181137);(41.03857442,1.452582213);(43.05422362,2.143453827);(55.01783932,2.859738783);(55.05422362,1.412624706);(57.06987282,1.816993064);(69.06987282,1.137841667);(71.03115062,0.8275153915);(71.08552202,1.215278893);(73.04679982,4.34123389);(75.02606472,3.187456416);(75.06244902,0.8227264465);(83.08552202,1.605190097);(84.09334662,0.9353310926);(85.10117122,1.179847659);(89.04171392,2.252977472);(91.05736312,0.8861037861);(151.0573631,0.8502326308);(191.0886615,0.8789537534);(205.0679264,1.637430084);(227.1825567,2.115834972);(240.1508575,0.9726812816);(241.1586821,3.313212566);(245.0992248,1.693024732);(259.114874,1.249473372);(261.1669075,1.102921814);(273.1305232,1.235930688);(287.1461724,1.22255517);(301.1618216,1.11530742);(303.1774708,0.9793920101);(315.1774708,2.620721095) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (27.02292522,1.141314447);(29.03857442,1.328532835);(41.03857442,1.198541229);(43.05422362,1.595701202);(55.01783932,4.911581332);(55.05422362,1.185368876);(57.06987282,1.578168963);(69.06987282,1.172482912);(71.08552202,1.561017797);(83.08552202,1.562286016);(85.10117122,2.103264419);(101.0021901,1.09828778);(102.0100147,0.9483227896);(103.0178393,1.207172232);(104.0256639,1.278276047);(115.0178393,0.9606829597);(123.1168204,1.068001586);(125.1324696,1.586340911);(126.1402942,0.8743469499);(132.020578,1.541825725);(133.0284026,2.701540484);(155.0491377,1.519161091);(155.1430329,2.120615842);(159.0440518,0.9510197102);(187.0753502,1.436364805);(201.0909994,1.420216749);(215.1066486,1.404269922);(229.1222978,1.29043016);(231.137947,1.133176146);(240.1508575,2.480548973);(241.1586821,1.83549763) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (43.05477522,0.7436576761);(55.01838972,1.255598522);(57.07042529,0.7309769633);(71.08607535,0.7152713248);(79.01838972,0.7180157668);(85.10172542,0.70781064);(99.11737548,0.6971277243);(103.0183897,1.656667083);(109.1017254,0.7193292514);(111.1173755,2.418569015);(113.1330255,2.057740349);(125.1330255,1.646435273);(127.1486756,0.5348448734);(133.0289544,1.08171804);(145.0289544,0.9405307902);(147.0446045,0.9369519954);(155.1435902,1.077555759);(159.0446045,0.6116958977);(173.0602545,0.5858061386);(179.1435902,0.6677712431);(187.0759046,0.6032990357);(191.1435902,1.077568678);(201.0915547,0.6032990357);(203.1435902,1.441331188);(215.1072047,0.6292366749);(223.1486756,1.228786206);(229.1228548,2.149786995);(231.1385048,2.357273414);(233.1541549,0.8841605138);(241.1592403,18.97782393);(259.169805,49.54336) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (41.03912516,1.84667436);(43.05477522,3.076406148);(53.03912516,1.594900087);(55.01838972,4.495116248);(55.05477522,1.676773158);(57.07042529,2.854167485);(67.05477522,1.601523006);(69.07042529,1.602508299);(71.08607535,2.592556956);(79.01838972,2.575333995);(85.10172542,2.271604235);(95.08607535,1.535165865);(99.11737548,2.013105539);(103.0183897,5.900564134);(105.0340398,2.516249503);(109.1017254,4.945741706);(111.1173755,7.258852788);(113.1330255,2.762641765);(125.1330255,5.158896947);(127.1486756,2.597894852);(133.0289544,2.895191115);(155.1435902,3.198934724);(179.1435902,1.911513093);(187.1122901,2.15246318);(189.1279402,2.015375015);(191.1435902,3.580591237);(203.1435902,3.284951653);(205.1592403,2.033127394);(215.1072047,1.669326418);(241.1592403,6.911407002);(259.169805,9.470442094) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (41.03912516,7.565783425);(43.05477522,9.803484521);(53.03912516,3.587154655);(55.01838972,2.825763905);(55.05477522,4.080242399);(57.07042529,6.126622283);(67.05477522,3.192950701);(69.07042529,2.694561284);(71.08607535,4.297744897);(75.0234751,1.584039342);(79.01838972,4.033412976);(81.07042529,1.620097339);(85.10172542,2.290033661);(103.0183897,10.06152627);(109.1017254,1.243462138);(111.1173755,2.613421892);(117.0340398,1.241310988);(121.1017254,2.165988261);(123.1173755,2.820027459);(125.1330255,6.770087352);(127.1486756,1.353473697);(149.1330255,1.211578765);(159.1173755,1.175836835);(171.1173755,2.230916754);(173.1330255,1.207584275);(175.1122901,1.512016549);(183.1173755,1.959377619);(187.1122901,2.517794048);(187.1486756,1.388051046);(197.09664,1.594789231);(199.1122901,3.230865432) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (29.00273965,0.1859732267);(49.00782503,0.1486206479);(53.00273965,2.079522238);(55.01838972,2.478301227);(57.03403978,0.1343789486);(77.00273965,0.3534369117);(79.01838972,0.1566088594);(101.0027397,0.3308854706);(103.0183897,4.23659982);(104.9976543,0.2408172131);(111.1173755,0.1430452118);(115.0183897,0.2873291725);(123.1173755,0.3354786268);(125.1330255,4.508963757);(131.0133043,1.895131402);(133.0289544,2.001719218);(135.0446045,0.137539208);(137.1330255,0.3057032925);(145.0289544,0.232656734);(147.0446045,0.320201566);(153.1279402,1.94961483);(155.1435902,2.059576419);(185.1330255,0.282428056);(201.1279402,0.3086197313);(203.1435902,3.70698964);(213.1279402,0.2575919826);(229.1228548,1.621408842);(231.1385048,2.256249078);(239.1435902,3.667538467);(241.1228548,0.7543232494);(257.1541549,62.62274695) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (49.00782503,1.720819963);(53.00273965,5.763557071);(55.01838972,2.538199687);(67.01838972,0.8789028673);(77.00273965,2.358849871);(101.0027397,1.387635957);(103.0183897,8.107507681);(104.9976543,1.04052731);(111.1173755,0.6028649952);(123.1173755,1.484815229);(125.1330255,10.41404037);(128.9976543,0.5774948669);(131.0133043,4.407113603);(133.0289544,1.409136373);(137.1330255,0.6873592068);(145.0289544,0.6949701605);(147.0446045,1.022688227);(151.1122901,0.5774948669);(153.1279402,5.032212143);(155.1435902,1.571633766);(165.1279402,0.5998619813);(185.1330255,0.9869710468);(201.1279402,1.074881592);(203.1435902,6.568407686);(213.1279402,0.8138850924);(227.1072047,1.717374433);(229.1228548,5.045481477);(231.1385048,2.349905753);(239.1435902,3.210677058);(241.1228548,1.055297972);(257.1541549,24.2994317) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (25.00782503,1.376620092);(29.00273965,1.788608911);(41.00273965,2.325826878);(49.00782503,6.292634864);(53.00273965,10.03607576);(55.01838972,3.9023057);(67.01838972,1.951398882);(77.00273965,7.087563859);(79.01838972,1.667493601);(91.01838972,2.356345049);(101.0027397,4.404616043);(103.0183897,5.010127886);(104.9976543,2.908775274);(109.1017254,2.211300005);(111.1173755,3.2273704);(121.1017254,1.50968955);(123.1173755,3.943727987);(125.1330255,8.565395776);(131.0133043,3.267258374);(133.0289544,1.449836053);(143.0133043,1.425722662);(145.0289544,1.481167977);(153.1279402,3.364834431);(163.1122901,1.58559104);(165.1279402,1.936068811);(201.1279402,1.50059841);(203.1435902,2.441049704);(215.1072047,1.553226702);(229.1228548,2.818894882);(239.1435902,2.006169705);(241.1228548,4.603704733) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (239.14414,9.65);(239.14414,9.65);(257.1547,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (49.00837,14.85);(53.00329,4.32);(67.01894,6.78);(67.01894,6.78);(77.00329,13.72);(77.00329,13.72);(79.01894,11.04);(79.01894,11.04);(101.00329,14.42);(103.01894,30.5);(105.03459,4.12);(109.06589,3.26);(109.06589,3.26);(119.08662,2.83);(121.10227,4.19);(123.11792,5.6);(129.03459,4.07);(129.03459,4.07);(129.03459,4.07);(149.0608,2.67);(153.12849,6.57);(155.14414,4.43);(185.13357,3.67);(197.09719,4.94);(197.09719,4.94);(197.09719,4.94);(199.11284,5.9);(199.11284,5.9);(201.12849,6.77);(203.14414,11.82);(227.10775,11.79);(227.10775,11.79);(229.1234,14.84);(229.1234,14.84);(231.13905,3.47);(231.13905,3.47);(239.14414,17.13);(239.14414,17.13);(257.1547,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (49.00837,61.45);(67.01894,33.89);(67.01894,33.89);(77.00329,35.73);(77.00329,35.73);(79.01894,86.71);(79.01894,86.71);(91.01894,49.61);(91.01894,49.61);(91.01894,49.61);(93.03459,47.13);(93.03459,47.13);(103.01894,55.0);(117.03459,50.51);(117.03459,50.51);(117.03459,50.51);(121.06589,75.9);(121.06589,75.9);(123.08154,34.67);(123.08154,34.67);(125.00329,29.54);(129.03459,50.48);(129.03459,50.48);(129.03459,50.48);(131.05024,38.51);(131.05024,38.51);(131.05024,38.51);(131.05024,38.51);(133.0295,100.0);(133.06589,32.4);(133.06589,32.4);(133.06589,32.4);(135.08154,40.67);(135.08154,40.67);(147.08154,57.94);(147.08154,57.94);(147.08154,57.94);(159.08154,51.5);(159.08154,51.5);(159.08154,51.5);(161.09719,63.65);(161.09719,63.65);(161.09719,63.65);(171.04515,28.83);(171.04515,28.83);(173.0608,57.68);(173.0608,57.68);(173.09719,39.43);(173.09719,39.43);(175.07645,57.71);(175.07645,57.71);(175.11284,47.94);(175.11284,47.94);(183.08154,44.26);(183.08154,44.26);(185.09719,28.65);(185.09719,28.65);(185.09719,28.65);(197.09719,83.71);(197.09719,83.71);(197.09719,83.71);(199.11284,31.39);(199.11284,31.39);(201.0921,80.46);(201.0921,80.46);(213.12849,28.55);(213.12849,28.55);(213.12849,28.55) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (49.00728,6.68);(77.00219,4.22);(77.00219,4.22);(81.03349,4.07);(81.03349,4.07);(93.03349,5.1);(93.03349,5.1);(95.08553,4.16);(103.01784,17.49);(105.03349,16.2);(107.04914,5.97);(107.04914,5.97);(109.06479,6.7);(109.06479,6.7);(111.08044,4.48);(111.08044,4.48);(115.01784,4.12);(115.01784,4.12);(115.01784,4.12);(119.04914,5.11);(119.04914,5.11);(119.04914,5.11);(119.08553,5.55);(121.06479,7.4);(121.06479,7.4);(121.10118,9.3);(123.11683,4.08);(135.11683,4.8);(137.13248,5.78);(171.11683,8.48);(173.13248,6.82);(183.11683,6.21);(185.13248,11.19);(187.11174,5.13);(187.11174,5.13);(187.14813,21.12);(189.16378,16.53);(211.11174,7.04);(211.11174,7.04);(211.11174,7.04);(213.12739,4.31);(213.12739,4.31);(223.14813,9.91);(241.15869,100.0);(241.15869,100.0);(259.16926,54.01) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (69.06988,16.49);(75.02293,42.91);(79.01784,24.02);(79.01784,24.02);(79.05423,20.13);(81.03349,19.62);(81.03349,19.62);(91.01784,33.25);(91.01784,33.25);(93.03349,32.14);(93.03349,32.14);(101.00219,16.87);(103.01784,42.96);(105.03349,24.13);(115.01784,16.13);(115.01784,16.13);(115.01784,16.13);(117.03349,51.36);(117.03349,51.36);(117.03349,51.36);(119.04914,31.49);(119.04914,31.49);(119.04914,31.49);(119.08553,30.0);(121.06479,22.26);(121.06479,22.26);(121.10118,38.73);(131.04914,18.19);(131.04914,18.19);(131.04914,18.19);(133.02841,18.83);(135.11683,26.17);(137.13248,17.27);(159.11683,26.89);(171.11683,34.86);(173.13248,17.24);(181.10118,21.69);(199.11174,18.28);(199.11174,18.28);(211.11174,34.55);(211.11174,34.55);(211.11174,34.55);(213.12739,24.87);(213.12739,24.87);(223.14813,100.0);(241.15869,99.67);(241.15869,99.67);(259.16926,19.52) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (55.01784,25.74);(55.05423,22.25);(57.03349,17.55);(67.01784,34.95);(67.01784,34.95);(69.06988,36.51);(75.02293,51.23);(79.01784,30.91);(79.01784,30.91);(79.05423,48.23);(81.03349,20.61);(81.03349,20.61);(81.06988,28.76);(91.01784,37.94);(91.01784,37.94);(93.03349,28.77);(93.03349,28.77);(93.06988,41.81);(95.08553,32.5);(103.01784,29.57);(105.03349,35.25);(113.00219,36.58);(115.01784,42.48);(115.01784,42.48);(115.01784,42.48);(117.03349,100.0);(117.03349,100.0);(117.03349,100.0);(119.04914,17.88);(119.04914,17.88);(119.04914,17.88);(119.08553,29.19);(121.10118,28.32);(129.03349,17.41);(129.03349,17.41);(131.04914,19.58);(131.04914,19.58);(131.04914,19.58);(157.06479,21.56);(157.06479,21.56);(185.09609,22.52);(185.09609,22.52);(197.09609,22.36);(197.09609,22.36);(199.11174,32.81);(199.11174,32.81);(211.11174,18.03);(211.11174,18.03);(211.11174,18.03);(229.12231,17.79);(229.12231,17.79) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Caraway | Herbs and Spices | Publications | Show | |
| Carrot | Vegetables, Root vegetables | Publications | Show | |
| Celeriac | Vegetables, Root vegetables | Publications | Show | |
| Parsley | Herbs and Spices | Publications | Show | |
| Parsnip | Vegetables, Root 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