Ergosterol
precursor
Showing entry for Ergosterol
Identification
- PhytoHub ID
- PHUB000476
- Name
- Ergosterol
- Systematic Name
- Not Available
- Synonyms
- Ergosterin
- Provitamin D2
- CAS Number
- Not Available
- Average Mass
- 396.659
- Monoisotopic Mass
- 396.339216037
- Chemical Formula
- C28H44O
- IUPAC Name
- (7S,9aR,11aR)-1-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-9a,11a-dimethyl-1H,2H,3H,3aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-ol
- InChI Key
- DNVPQKQSNYMLRS-KQYMERMZSA-N
- InChI Identifier
InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24?,25?,26?,27-,28+/m0/s1
- SMILES
CC(C)[C@@H](C)\C=C\[C@@H](C)C1CCC2C3=CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C
- Structure
Structure for Ergosterol
Calculated Properties
- Solubility (ALOGPS)
- 1.56e-04 g/l
- LogS (ALOGPS)
- -6.41
- LogP (ALOGPS)
- 7.39
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 4
- Polar Surface Area
- 20.23
- Refractivity
- 127.13169999999995
- Polarizability
- 49.692727896601845
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -1.3681497086596925
- pKa (strongest acidic)
- 18.270805421445605
- Number of Rings
- 4
- Rule of Five
- No
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- Yes
- MDDR-like Rule
- No
External Links
- PubChem
- 21775588
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Phytosterols
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Steroids and steroid derivatives
- Super-class
- Lipids and lipid-like molecules
- Sub-class
- Ergostane steroids
- Direct Parent Name
- Ergosterols and derivatives
- Alternative Parent Names
- ["3-beta-hydroxy delta-5-steroids", "3-beta-hydroxysteroids", "3-hydroxy delta-7-steroids", "Cyclic alcohols and derivatives", "Delta-5-steroids", "Delta-7-steroids", "Hydrocarbon derivatives", "Secondary alcohols"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["3-beta-hydroxy-delta-5-steroid", "3-beta-hydroxysteroid", "3-hydroxy-delta-5-steroid", "3-hydroxy-delta-7-steroid", "3-hydroxysteroid", "Alcohol", "Aliphatic homopolycyclic compound", "Cyclic alcohol", "Delta-5-steroid", "Delta-7-steroid", "Ergosterol-skeleton", "Hydrocarbon derivative", "Hydroxysteroid", "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 | (41.03857442,1.051514877);(43.05422362,2.32841175);(57.03348852,0.8248236465);(83.08552202,0.8314363586);(97.10117122,0.878229203);(125.1324696,0.9248375589);(229.1586821,0.9338297538);(230.1665067,0.7474230205);(259.242014,0.7905676584);(271.2056297,1.792592026);(323.2733124,1.599394634);(324.281137,1.342355949);(325.2525773,0.7309869758);(336.281137,0.8326112893);(337.2889616,2.067742433);(338.2967862,1.551887611);(351.3046108,1.063290543);(352.3124354,1.601258356);(353.2838757,3.248542955);(354.287289,0.9283479858);(366.2917003,1.310582928);(366.3280846,0.8621806693);(367.2995249,3.514503063);(368.3029389,1.044747941);(368.3073495,2.364235081);(369.310765,0.7031652106);(369.3151741,1.109697763);(379.3359092,0.7006491813);(380.3073495,1.22073106);(381.3151741,6.226749029);(382.3185888,1.922580843) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (41.03857442,1.091835986);(43.05422362,2.417862405);(73.04679982,2.046676772);(83.08552202,0.862891662);(89.04171392,0.8338829039);(97.10117122,0.9119055454);(123.1168204,0.7216774254);(125.1324696,0.9612694862);(259.242014,0.8208825546);(301.1982059,0.8636816235);(302.2060305,0.6912768063);(323.2733124,0.9000873105);(324.281137,0.6921879868);(337.2889616,1.708179205);(338.2967862,1.017120096);(343.2451535,1.657475521);(351.3046108,1.038928582);(352.3124354,1.18082297);(379.3359092,0.7997647182);(425.3233995,3.000904253);(426.3262923,1.113905249);(438.3312241,0.9354209747);(439.3390487,2.425221524);(440.3419577,0.9280930569);(440.3468733,2.457834605);(441.3497836,0.940942286);(441.3546979,0.9068766838);(452.3468733,1.126668287);(453.3546979,7.979988347);(454.3576221,3.145534169);(455.3578328,0.8792232506) | |
| LC-MS/MS | Quattro_QQQ | Positive | low | View Spectrum | (244.862,2.249);(337.024,2.09);(361.271,2.866);(365.591,3.344);(379.253,16.879);(380.191,7.922);(397.01,100.0);(397.861,71.338) | |
| LC-MS/MS | Quattro_QQQ | Positive | med | View Spectrum | (43.361,40.553);(57.176,26.382);(69.189,100.0);(71.102,52.995);(81.14,63.594);(83.022,49.77);(84.981,29.493);(92.982,28.456);(95.121,47.465);(96.987,28.687);(99.126,23.733);(105.129,19.816);(107.097,41.014);(109.072,48.848);(111.078,20.853);(118.947,21.544);(121.118,24.424);(123.124,36.866);(133.031,23.157);(134.999,23.157);(137.099,24.194);(144.945,27.074);(146.702,23.848);(149.028,22.005);(156.735,35.945);(158.921,39.631);(160.99,32.258);(170.82,33.18);(172.819,46.544);(174.958,22.465);(182.79,19.355);(185.093,33.18);(186.873,30.876);(188.763,28.687);(195.072,21.889);(196.876,35.945);(198.984,31.797);(200.312,22.581);(201.241,20.046);(206.809,26.152);(208.893,26.613);(210.814,40.092);(212.743,38.249);(220.896,19.931);(222.903,24.078);(224.894,33.18);(226.932,33.18);(229.369,22.235);(231.313,21.889);(235.14,23.157);(236.787,33.18);(238.396,29.032);(239.318,23.041);(244.776,35.945);(246.494,19.585);(248.587,30.415);(249.532,27.189);(253.023,45.161);(254.406,28.571);(255.405,26.728);(261.075,22.926);(263.012,34.101);(264.394,31.336);(265.23,21.544);(267.104,28.687);(277.109,19.009);(281.1,37.788);(282.74,18.894);(378.831,20.737);(379.652,20.622);(397.205,61.29);(398.197,24.539) | |
| LC-MS/MS | Quattro_QQQ | Positive | high | View Spectrum | (43.306,88.235);(55.241,43.316);(57.161,24.866);(67.144,34.759);(69.143,100.0);(70.954,41.176);(79.103,31.417);(81.078,90.909);(82.951,52.941);(84.778,21.925);(90.968,43.316);(93.084,62.032);(95.153,55.08);(97.089,31.818);(105.012,41.711);(107.136,40.107);(108.978,47.594);(116.917,21.257);(118.736,28.743);(120.821,30.08);(130.993,36.364);(133.125,26.738);(134.366,20.588);(142.345,29.545);(143.212,35.294);(144.828,48.663);(146.983,34.225);(154.259,22.861);(155.189,30.615);(156.461,35.294);(157.406,39.037);(158.921,41.176);(160.834,24.465);(167.298,19.519);(168.438,29.144);(169.297,31.684);(170.898,35.829);(171.827,22.193);(172.983,33.556);(179.011,30.214);(180.908,26.872);(181.993,26.203);(183.227,36.898);(185.265,28.075);(186.991,22.059);(192.87,21.658);(194.768,38.503);(197.095,30.749);(198.789,27.54);(207.004,25.0);(208.714,28.877);(211.025,33.957);(212.15,21.524);(215.164,19.92);(218.889,20.321);(220.193,24.733);(221.395,24.198);(222.731,25.401);(224.933,22.193);(234.937,24.733);(237.42,23.529);(247.26,20.053);(248.658,25.535) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (71.08607535,1.244567134);(83.08607535,5.804770778);(85.10172542,2.938483154);(87.11737548,1.603900413);(97.10172542,1.264425913);(123.1173755,0.767346082);(125.1330255,1.616747258);(221.2269259,0.8424223414);(251.1799757,0.6977629395);(253.1956258,1.205944517);(255.2112759,0.8768919598);(271.2061905,0.9900180061);(273.2582261,0.8424223414);(281.2269259,0.8389037316);(293.2269259,1.227000607);(295.242576,1.060598844);(299.2374906,0.7091045884);(311.2374906,3.766871588);(313.2531407,1.945579558);(315.2687907,0.9323150248);(325.2531407,0.7739082535);(335.2738761,2.045286636);(337.2895262,2.982576686);(339.3051762,1.11831801);(353.2844408,1.435012345);(355.3000909,3.183454066);(367.3364764,1.08895525);(379.3364764,27.71193526);(381.3157409,1.008366693);(381.3157409,0.8435448289);(397.3470411,26.63256519) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (41.03912516,2.047773812);(67.05477522,2.763969192);(69.07042529,1.919679804);(71.08607535,2.190946768);(83.08607535,13.05264028);(85.10172542,5.453070018);(87.11737548,1.708147289);(97.10172542,2.7805067);(121.1017254,1.935197114);(123.1173755,1.894852394);(125.1330255,2.20065569);(221.2269259,1.609273722);(253.1956258,1.733733941);(255.2112759,2.008743661);(257.2269259,1.860339986);(273.2582261,1.609273722);(283.242576,2.317134848);(293.2269259,5.690222303);(295.242576,3.072673099);(307.242576,1.961102747);(311.2374906,5.025777948);(313.2531407,3.204056962);(323.2738761,1.645521875);(325.2531407,1.613699675);(325.2895262,2.001667741);(335.2738761,2.006399139);(337.2895262,3.538149623);(339.3051762,3.944232859);(351.3051762,2.254525521);(379.3364764,8.702933512);(397.3470411,6.253098054) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (41.03912516,2.827864856);(53.03912516,2.91244219);(55.05477522,2.488306519);(67.05477522,3.533325375);(69.07042529,3.37556418);(71.08607535,3.225390655);(83.08607535,11.3572503);(85.10172542,5.424207128);(93.07042529,2.189349649);(109.0653399,2.231988404);(203.1799757,2.239390791);(205.1956258,2.145342601);(219.2112759,2.190349439);(231.2112759,2.239390791);(233.2269259,2.78368841);(237.1643257,5.69622901);(239.1799757,2.879798807);(253.1956258,2.63334444);(279.2112759,1.986199075);(281.2269259,2.685463436);(283.242576,2.58819535);(293.2269259,2.045937562);(295.242576,5.091574827);(337.2895262,3.393275101);(339.3051762,2.872588747);(351.3051762,2.80475808);(365.3208263,2.536904581);(367.3000909,2.015231765);(367.3364764,3.847274474);(381.3157409,2.972616034);(381.3157409,2.786757428) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (17.00273965,0.2053891027);(27.0234751,0.0997122414);(43.01838972,0.0764440562);(57.03403978,0.0850732991);(71.08607535,0.1536924437);(81.07042529,0.076918165);(83.08607535,0.1273349109);(85.10172542,0.3114660783);(161.09664,0.1695569031);(189.1279402,0.1695569031);(205.1956258,0.1695569031);(233.2269259,0.1695569031);(299.2374906,0.1038549573);(311.2374906,0.116753924);(313.2531407,0.2623805089);(323.2738761,0.079527103);(337.2895262,0.0887069107);(351.3051762,0.1760200964);(353.2844408,0.117528769);(361.2895262,0.1446425053);(361.2895262,0.0964594383);(363.3051762,0.2305734881);(365.3208263,1.073735467);(367.3000909,0.0985111666);(367.3000909,0.3383932592);(369.3157409,0.2208726356);(377.3208263,13.8949375);(379.3000909,0.1621618907);(379.3000909,0.7343032156);(379.3000909,0.4217066959);(395.331391,79.82467255) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (17.00273965,0.4506661312);(71.08607535,0.4550911961);(81.07042529,0.3431289451);(83.08607535,0.860602542);(85.10172542,0.9821195115);(125.1330255,0.3019901051);(137.1330255,0.2716604432);(161.09664,0.3146199322);(189.1279402,0.3146199322);(205.1956258,0.3146199322);(233.2269259,0.3146199322);(257.1905404,0.2716604432);(309.2218405,0.2877092076);(311.2374906,0.7134781895);(313.2531407,0.7370271718);(323.2738761,0.2713921291);(335.2738761,0.5828749363);(337.2895262,0.4302940051);(351.2687907,0.2766482701);(351.3051762,0.368649997);(353.2844408,0.4543883525);(365.2844408,0.3036279793);(365.3208263,1.001275288);(367.3000909,0.2872445037);(367.3000909,0.4251074054);(369.3157409,0.303962);(377.3208263,24.62128498);(379.3000909,0.3095178239);(379.3000909,1.46698649);(379.3000909,1.074761561);(395.331391,60.88837066) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (43.01838972,3.058291476);(55.05477522,1.856838078);(67.05477522,2.109387112);(69.07042529,1.86496178);(71.08607535,2.549825192);(81.07042529,3.192842903);(83.08607535,6.908222979);(85.10172542,2.502607092);(271.2061905,1.79932161);(281.2269259,1.72511103);(295.2061905,1.787441);(297.2218405,2.453466377);(299.2374906,1.70084237);(309.2218405,2.282966716);(311.2374906,4.745211137);(323.2738761,1.824901248);(335.2738761,3.116987041);(337.2895262,1.911963957);(349.2895262,1.880432846);(351.3051762,2.005128775);(353.2844408,1.789603028);(361.2895262,2.630255929);(361.2895262,1.900123631);(363.3051762,3.606428383);(365.2844408,2.744873756);(365.3208263,3.36217313);(367.3000909,2.355794243);(367.3000909,1.990064275);(379.3000909,9.222596208);(379.3000909,15.76010664);(395.331391,3.361230057) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Common mushroom | Mushrooms | 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