PhytoHub: Showing entry for all-trans-retinol

all-trans-retinol

Identification

PhytoHub ID

PHUB001881

Name

all-trans-retinol

Systematic Name

Not Available

Synonyms

Retinol
Vitamin A

CAS Number

11103-57-4

Average Mass

286.459

Monoisotopic Mass

286.229665586

Chemical Formula

C₂₀H₃₀O

IUPAC Name

(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-ol

InChI Key

FPIPGXGPPPQFEQ-HWCYFHEPSA-N

InChI Identifier

InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13-

SMILES

C\C(=C\CO)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 7.58e-03 g/l
LogS (ALOGPS): -4.58
LogP (ALOGPS): 6.38
Hydrogen Acceptors: 1
Hydrogen Donors: 1
Rotatable Bond Count: 5
Polar Surface Area: 20.23
Refractivity: 97.9234
Polarizability: 36.278495170360316
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -2.1707943115512176
pKa (strongest acidic): 16.435769749539965
Number of Rings: 1
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: Yes
Veber's Rule: Yes
MDDR-like Rule: No

External Links

ChEBI: 17336
HMDB: 0000305

Taxonomy as Metabolite

Family: Terpenoid metabolites
Class: Carotenoid metabolites
Sub-class: Not Available

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Prenol lipids
Super-class: Lipids and lipid-like molecules
Sub-class: Retinoids
Direct Parent Name: Retinoids
Alternative Parent Names: ["Diterpenoids", "Fatty alcohols", "Hydrocarbon derivatives", "Primary alcohols"]
External Descriptor Annotations: ["Retinoids", "retinol"]
Substituent Names: ["Alcohol", "Aliphatic homomonocyclic compound", "Diterpenoid", "Fatty acyl", "Fatty alcohol", "Hydrocarbon derivative", "Organic oxygen compound", "Organooxygen compound", "Primary alcohol", "Retinoid skeleton"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.4511193);(41.03857442,0.8883469597);(55.05422362,2.246714933);(67.05422362,0.8217225749);(69.06987282,2.075760624);(109.0647869,0.7222032188);(123.1168204,0.872515161);(135.0804361,0.7079299211);(137.0960853,0.9856045505);(175.1481188,1.221925745);(177.163768,0.7762745108);(201.1273837,0.8046864313);(215.1430329,0.7468575341);(229.1586821,0.8387514222);(231.1743313,0.8356041252);(241.1950664,2.754780154);(243.1743313,1.779462475);(244.1821559,0.842740128);(245.1899805,1.416878707);(254.202891,1.109054732);(255.2107156,1.577521588);(256.2185402,1.259274681);(257.1899805,1.64845016);(257.2263648,0.9717836929);(258.1978051,0.7900003861);(259.2056297,0.7991570117);(268.2185402,1.967432342);(269.2263648,1.31205724);(270.1978051,1.810740745);(271.2056297,8.756903049);(272.2090411,1.901210587)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(41.03857442,0.8453925682);(55.05422362,1.924241964);(67.05422362,0.832755105);(69.06987282,2.07542738);(71.03115062,1.018623645);(73.04679982,4.942504805);(75.02606472,3.587063748);(75.06244902,0.9762768698);(89.04171392,2.13774503);(91.05736312,1.066288943);(103.0573631,0.8457295145);(123.1168204,0.7337834401);(175.1481188,1.027637016);(177.163768,0.652845253);(183.1199599,0.7720988981);(241.1950664,1.056190817);(243.2107156,0.6306663961);(255.2107156,0.9042344777);(268.2185402,0.7086549846);(269.2263648,2.403652993);(285.2212789,0.7976152697);(286.2291035,0.6359955404);(287.1825567,0.9170071634);(315.2138551,0.9741688992);(317.2295043,0.9011625992);(329.2295043,1.21598374);(331.2451535,0.6301372557);(342.2373289,1.635724607);(343.2451535,11.97144187);(344.2479268,3.621674116);(345.2470357,0.9427852123)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(27.02292522,1.4511193);(41.03857442,0.8883469597);(55.05422362,2.246714933);(67.05422362,0.8217225749);(69.06987282,2.075760624);(109.0647869,0.7222032188);(123.1168204,0.872515161);(135.0804361,0.7079299211);(137.0960853,0.9856045505);(175.1481188,1.221925745);(177.163768,0.7762745108);(201.1273837,0.8046864313);(215.1430329,0.7468575341);(229.1586821,0.8387514222);(231.1743313,0.8356041252);(241.1950664,2.754780154);(243.1743313,1.779462475);(244.1821559,0.842740128);(245.1899805,1.416878707);(254.202891,1.109054732);(255.2107156,1.577521588);(256.2185402,1.259274681);(257.1899805,1.64845016);(257.2263648,0.9717836929);(258.1978051,0.7900003861);(259.2056297,0.7991570117);(268.2185402,1.967432342);(269.2263648,1.31205724);(270.1978051,1.810740745);(271.2056297,8.756903049);(272.2090411,1.901210587)
LC-MS/MS	Quattro_QQQ	Positive	low	View Spectrum	(95.146,4.25);(109.191,1.875);(113.032,3.05);(121.066,4.25);(122.916,2.225);(124.977,2.338);(133.042,3.037);(135.08,2.65);(136.892,1.788);(147.096,1.612);(148.978,1.962);(163.157,1.987);(167.061,1.987);(185.099,1.688);(191.041,2.05);(203.004,8.8);(212.843,1.962);(226.939,2.063);(245.025,7.1);(269.048,5.55);(287.184,100.0);(288.433,9.6)
LC-MS/MS	Quattro_QQQ	Positive	med	View Spectrum	(55.301,12.753);(67.237,14.611);(69.204,39.189);(79.134,14.527);(81.102,26.351);(83.17,13.007);(91.118,12.331);(93.14,30.405);(95.091,50.0);(96.871,15.034);(105.084,27.365);(107.052,25.0);(109.035,31.757);(111.057,18.074);(119.012,20.777);(121.035,100.0);(121.722,11.318);(122.549,15.456);(124.954,15.203);(130.958,10.98);(132.972,31.419);(134.987,21.199);(137.048,26.689);(143.036,9.544);(145.113,14.949);(146.854,15.034);(148.939,11.74);(150.992,27.027);(157.2,13.851);(159.066,16.639);(161.08,16.639);(163.149,12.078);(165.094,8.108);(171.028,12.331);(173.152,10.557);(174.916,12.584);(185.099,12.5);(199.295,8.024);(216.966,12.078);(244.947,13.936)
LC-MS/MS	Quattro_QQQ	Positive	high	View Spectrum	(41.383,24.671);(43.311,73.026);(55.231,43.421);(67.19,55.921);(69.142,63.158);(77.128,43.421);(79.189,64.474);(81.063,51.316);(83.163,12.5);(91.079,83.553);(93.124,61.842);(95.138,41.941);(97.067,12.5);(105.077,100.0);(105.771,11.842);(107.036,34.375);(109.05,30.921);(110.932,12.171);(117.037,13.816);(119.067,38.651);(121.042,50.0);(121.932,16.118);(127.983,14.474);(128.998,17.434);(131.02,18.257);(132.925,21.546);(135.158,12.171);(136.907,15.954);(141.092,15.789);(142.092,19.572);(143.091,16.118);(144.449,13.487);(150.946,13.487);(155.685,12.664);(157.309,13.322);(159.199,12.664);(174.948,12.5)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(45.0334912,0.6716136621);(55.05422664,0.7016815583);(57.06987671,0.8259626816);(65.03857658,0.700367791);(69.06987671,0.7907389418);(71.08552677,0.8036564729);(81.0334912,0.7945319107);(83.04914126,1.294376244);(123.1168269,0.8022066352);(133.1011768,2.892181682);(135.1168269,4.253443571);(137.132477,1.904384855);(139.148127,1.042793683);(147.0804414,1.520390228);(149.0960915,2.32366523);(151.1117415,1.216110487);(153.1273916,0.6642804203);(173.132477,0.696533176);(175.148127,1.429567347);(177.1637771,1.07367715);(189.1637771,0.8975000975);(199.148127,0.7821991864);(201.1637771,1.404858122);(203.1794272,1.088172676);(215.1794272,0.7400962431);(241.1950772,3.305641223);(243.2107273,2.883143023);(245.1899918,0.9277788674);(255.2107273,1.398711925);(269.2263773,17.02666594);(287.236942,16.34318691)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(51.02292652,1.040833701);(53.03857658,1.02288406);(55.05422664,1.240025296);(65.03857658,2.851432999);(67.05422664,2.052754379);(69.06987671,1.007237684);(79.05422664,1.209244915);(81.0334912,2.273402712);(83.04914126,0.9479471936);(105.0698767,1.063566342);(117.0698767,0.9634241884);(121.1011768,0.8959719285);(129.0698767,1.993415855);(131.0855268,1.665800346);(133.1011768,7.444700145);(135.1168269,5.23462023);(137.132477,1.943283853);(145.1011768,1.15665371);(147.0804414,1.995497658);(149.0960915,1.517968475);(149.132477,0.9469237843);(173.132477,1.987103657);(175.148127,1.102967433);(185.132477,1.223406473);(189.1637771,1.499529759);(199.148127,1.80438629);(201.1637771,1.42530339);(215.1794272,1.226302044);(241.1950772,1.501453063);(269.2263773,3.647039117);(287.236942,1.648855978)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(39.02292652,2.319440461);(41.03857658,1.591571552);(51.02292652,2.624711188);(53.03857658,2.172521861);(55.05422664,3.129311539);(57.06987671,1.234275619);(65.03857658,4.955089622);(67.05422664,3.370300807);(69.06987671,1.323182423);(79.05422664,1.323124816);(81.06987671,1.41693971);(83.08552677,1.138040471);(91.05422664,1.71012548);(103.0542266,1.752893727);(105.0698767,3.783003861);(119.0855268,1.160213283);(121.1011768,1.313548033);(123.1168269,1.311264379);(133.1011768,6.728090927);(135.1168269,3.172239339);(137.132477,2.287942557);(145.1011768,1.193195175);(173.132477,1.353274278);(175.148127,1.012085657);(177.1637771,1.234456814);(185.132477,1.310785984);(203.1794272,1.275162558);(211.148127,0.9987469336);(213.1637771,1.131319654);(215.1794272,1.094501549);(271.2056419,1.527398736)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(17.00328823,0.9797113379);(239.1805243,0.7736124725);(253.1961744,0.9580124887);(255.2118244,21.65751234);(267.2118244,8.584691436);(285.2223891,59.26530813)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(17.00328823,1.862314638);(43.0189383,1.400819683);(239.1805243,1.748396364);(253.1961744,2.337658434);(255.2118244,32.14853862);(267.2118244,13.09796929);(285.2223891,27.56434226)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00328823,1.965442468);(43.0189383,4.837492366);(45.03458836,1.608616503);(65.03967374,1.409390014);(67.0553238,1.359450977);(79.0553238,1.390303615);(83.05023842,1.204835666);(105.0709739,1.311805416);(107.0866239,1.527016552);(119.0866239,2.986033478);(121.102274,1.222216241);(123.1179241,1.725483025);(133.102274,2.460128236);(135.1179241,4.285059449);(149.0971886,1.033560494);(173.1335741,1.514250531);(175.1492242,1.345887167);(185.1335741,1.04566409);(189.1648743,1.211455775);(201.1648743,1.453818751);(227.1805243,2.037600388);(237.1648743,1.249463104);(239.1805243,6.475296382);(241.1961744,4.611338805);(243.2118244,1.529516108);(251.1805243,4.112324657);(255.2118244,2.375049973);(257.2274745,1.21394604);(267.2118244,2.351533242);(269.191089,3.989474669);(285.2223891,1.057761615)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(241.19617,26.27);(241.19617,26.27);(253.19617,8.8);(253.19617,8.8);(253.19617,8.8);(255.21182,100.0);(255.21182,100.0);(255.21182,100.0);(255.21182,100.0);(285.22239,37.81);(285.22239,37.81);(285.22239,37.81);(285.22239,37.81);(285.22239,37.81)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(107.08662,9.43);(119.08662,13.28);(119.08662,13.28);(121.10227,10.83);(121.10227,10.83);(121.10227,10.83);(123.11792,9.86);(133.10227,15.63);(133.10227,15.63);(135.11792,12.13);(137.13357,13.32);(203.18052,11.7);(239.18052,24.67);(239.18052,24.67);(239.18052,24.67);(239.18052,24.67);(241.19617,100.0);(241.19617,100.0);(243.21182,24.02);(253.19617,47.29);(253.19617,47.29);(253.19617,47.29);(255.21182,96.42);(255.21182,96.42);(255.21182,96.42);(255.21182,96.42);(267.21182,56.25);(267.21182,56.25);(285.22239,81.05);(285.22239,81.05);(285.22239,81.05);(285.22239,81.05);(285.22239,81.05)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(67.05532,6.36);(67.05532,6.36);(79.05532,17.34);(107.08662,15.27);(119.08662,51.95);(119.08662,51.95);(121.10227,6.23);(121.10227,6.23);(121.10227,6.23);(123.11792,11.48);(129.07097,16.1);(131.08662,25.84);(133.10227,27.11);(133.10227,27.11);(135.11792,6.82);(145.10227,9.38);(145.10227,9.38);(147.11792,15.33);(149.13357,11.66);(185.13357,9.5);(187.14922,10.41);(189.16487,6.69);(199.14922,6.36);(211.14922,10.84);(215.18052,6.17);(227.18052,6.39);(227.18052,6.39);(237.16487,12.06);(237.16487,12.06);(237.16487,12.06);(237.16487,12.06);(239.18052,100.0);(239.18052,100.0);(239.18052,100.0);(239.18052,100.0);(251.18052,18.0);(251.18052,18.0);(253.19617,12.17);(253.19617,12.17);(253.19617,12.17);(255.21182,11.4);(255.21182,11.4);(255.21182,11.4);(255.21182,11.4)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(81.06988,16.38);(81.06988,16.38);(91.05423,18.83);(91.05423,18.83);(93.06988,11.26);(93.06988,11.26);(93.06988,11.26);(107.08553,17.75);(109.10118,10.81);(119.08553,31.05);(119.08553,31.05);(119.08553,31.05);(121.10118,17.75);(121.10118,17.75);(121.10118,17.75);(123.11683,38.29);(123.11683,38.29);(123.11683,38.29);(123.11683,38.29);(123.11683,38.29);(123.11683,38.29);(123.11683,38.29);(123.11683,38.29);(131.08553,25.87);(131.08553,25.87);(131.08553,25.87);(131.08553,25.87);(131.08553,25.87);(133.10118,22.8);(133.10118,22.8);(133.10118,22.8);(133.10118,22.8);(133.10118,22.8);(133.10118,22.8);(133.10118,22.8);(135.11683,15.32);(135.11683,15.32);(135.11683,15.32);(135.11683,15.32);(135.11683,15.32);(135.11683,15.32);(135.11683,15.32);(137.13248,12.04);(137.13248,12.04);(137.13248,12.04);(137.13248,12.04);(137.13248,12.04);(137.13248,12.04);(145.10118,36.16);(145.10118,36.16);(145.10118,36.16);(147.11683,10.66);(147.11683,10.66);(147.11683,10.66);(147.11683,10.66);(163.11174,11.92);(173.13248,21.66);(173.13248,21.66);(173.13248,21.66);(173.13248,21.66);(173.13248,21.66);(175.14813,30.96);(175.14813,30.96);(175.14813,30.96);(175.14813,30.96);(177.16378,18.95);(177.16378,18.95);(177.16378,18.95);(203.14304,15.1);(217.15869,14.39);(231.17434,27.23);(241.19508,9.04);(241.19508,9.04);(241.19508,9.04);(241.19508,9.04);(241.19508,9.04);(241.19508,9.04);(243.21073,32.04);(243.21073,32.04);(243.21073,32.04);(243.21073,32.04);(245.18999,16.35);(245.18999,16.35);(245.22638,9.37);(245.22638,9.37);(253.19508,8.88);(253.19508,8.88);(253.19508,8.88);(253.19508,8.88);(255.21073,13.72);(255.21073,13.72);(255.21073,13.72);(255.21073,13.72);(269.22638,73.11);(269.22638,73.11);(269.22638,73.11);(269.22638,73.11);(269.22638,73.11);(269.22638,73.11);(285.22129,14.18);(287.23694,100.0);(287.23694,100.0);(287.23694,100.0);(287.23694,100.0);(287.23694,100.0);(287.23694,100.0);(287.23694,100.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(67.05423,26.07);(67.05423,26.07);(79.05423,50.26);(79.05423,50.26);(81.06988,35.18);(81.06988,35.18);(91.05423,44.12);(91.05423,44.12);(93.06988,44.95);(93.06988,44.95);(93.06988,44.95);(95.08553,32.06);(95.08553,32.06);(95.08553,32.06);(105.06988,78.0);(107.08553,47.07);(109.10118,24.88);(117.06988,23.9);(119.08553,47.73);(119.08553,47.73);(119.08553,47.73);(121.10118,41.36);(121.10118,41.36);(121.10118,41.36);(123.11683,100.0);(123.11683,100.0);(123.11683,100.0);(123.11683,100.0);(123.11683,100.0);(123.11683,100.0);(123.11683,100.0);(123.11683,100.0);(129.06988,17.97);(129.06988,17.97);(131.08553,53.16);(131.08553,53.16);(131.08553,53.16);(131.08553,53.16);(131.08553,53.16);(133.10118,46.47);(133.10118,46.47);(133.10118,46.47);(133.10118,46.47);(133.10118,46.47);(133.10118,46.47);(133.10118,46.47);(135.11683,62.82);(135.11683,62.82);(135.11683,62.82);(135.11683,62.82);(135.11683,62.82);(135.11683,62.82);(135.11683,62.82);(137.13248,82.2);(137.13248,82.2);(137.13248,82.2);(137.13248,82.2);(137.13248,82.2);(137.13248,82.2);(139.14813,27.86);(139.14813,27.86);(139.14813,27.86);(139.14813,27.86);(139.14813,27.86);(139.14813,27.86);(145.10118,38.85);(145.10118,38.85);(145.10118,38.85);(147.11683,24.7);(147.11683,24.7);(147.11683,24.7);(147.11683,24.7);(157.10118,17.71);(157.10118,17.71);(157.10118,17.71);(173.13248,27.85);(173.13248,27.85);(173.13248,27.85);(173.13248,27.85);(173.13248,27.85);(177.16378,24.31);(177.16378,24.31);(177.16378,24.31);(179.17943,24.17);(179.17943,24.17);(179.17943,24.17);(201.16378,21.39);(201.16378,21.39);(201.16378,21.39);(201.16378,21.39);(243.21073,18.6);(243.21073,18.6);(243.21073,18.6);(243.21073,18.6);(255.21073,30.97);(255.21073,30.97);(255.21073,30.97);(255.21073,30.97);(269.22638,19.02);(269.22638,19.02);(269.22638,19.02);(269.22638,19.02);(269.22638,19.02);(269.22638,19.02);(285.22129,18.97)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(43.05423,22.39);(67.05423,53.53);(67.05423,53.53);(69.06988,23.72);(69.06988,23.72);(77.03858,36.66);(79.05423,71.54);(79.05423,71.54);(81.06988,37.71);(81.06988,37.71);(89.03858,31.94);(89.03858,31.94);(91.05423,100.0);(91.05423,100.0);(93.06988,82.57);(93.06988,82.57);(93.06988,82.57);(95.08553,28.73);(95.08553,28.73);(95.08553,28.73);(103.05423,27.46);(105.06988,97.63);(107.08553,56.4);(109.10118,40.96);(115.05423,20.05);(117.06988,61.75);(119.08553,87.71);(119.08553,87.71);(119.08553,87.71);(121.10118,67.85);(121.10118,67.85);(121.10118,67.85);(123.11683,47.2);(123.11683,47.2);(123.11683,47.2);(123.11683,47.2);(123.11683,47.2);(123.11683,47.2);(123.11683,47.2);(123.11683,47.2);(125.13248,22.79);(125.13248,22.79);(125.13248,22.79);(125.13248,22.79);(125.13248,22.79);(125.13248,22.79);(129.06988,25.06);(129.06988,25.06);(131.08553,40.3);(131.08553,40.3);(131.08553,40.3);(131.08553,40.3);(131.08553,40.3);(133.10118,39.61);(133.10118,39.61);(133.10118,39.61);(133.10118,39.61);(133.10118,39.61);(133.10118,39.61);(133.10118,39.61);(135.11683,23.5);(135.11683,23.5);(135.11683,23.5);(135.11683,23.5);(135.11683,23.5);(135.11683,23.5);(135.11683,23.5);(137.13248,19.56);(137.13248,19.56);(137.13248,19.56);(137.13248,19.56);(137.13248,19.56);(137.13248,19.56);(143.08553,22.44);(145.10118,23.27);(145.10118,23.27);(145.10118,23.27);(147.11683,22.52);(147.11683,22.52);(147.11683,22.52);(147.11683,22.52);(149.13248,32.81);(149.13248,32.81);(149.13248,32.81);(149.13248,32.81);(149.13248,32.81);(149.13248,32.81);(149.13248,32.81);(155.08553,23.74)

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

No food source information available of its precursor(s)

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

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Showing entry for all-trans-retinol