precursor

Showing entry for Betulin

Identification

PhytoHub ID
PHUB000012
Name
Betulin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
442.728
Monoisotopic Mass
442.38108085
Chemical Formula
C30H50O2
IUPAC Name
(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-icosahydro-1H-cyclopenta[a]chrysen-9-ol
InChI Key
FVWJYYTZTCVBKE-ROUWMTJPSA-N
InChI Identifier
InChI=1S/C30H50O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,22-,23+,24-,25+,27-,28+,29+,30+/m0/s1
SMILES
[H][C@]12[C@@H](CC[C@]1(CO)CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=C
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
3.21e-04 g/l
LogS (ALOGPS)
-6.14
LogP (ALOGPS)
5.34
Hydrogen Acceptors
2
Hydrogen Donors
2
Rotatable Bond Count
2
Polar Surface Area
40.46
Refractivity
132.683
Polarizability
54.71670700590897
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-0.6518587038951265
pKa (strongest acidic)
18.849606698531858
Number of Rings
5
Rule of Five
No
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Terpenoids
Class
Miscellaneous terpenoids
Sub-class
Not Available

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
LC-MS/MSLC-ESI-QFTNegativemediumView Spectrum(56.994365,0.0006153);(57.033132,0.00394047);(59.012385,0.2093466);(60.015759,0.00192307);(61.978498,0.00062519);(61.986893,0.47199499);(61.996128,0.00071897);(62.983929,0.00060987);(63.960972,0.01800549);(63.99117,0.00241068);(65.038215,0.00091671);(65.956809,0.00047567);(67.017486,0.45351489);(68.02085,0.01605705);(68.994326,0.00279153);(69.033155,0.00669694);(71.012397,0.02214554);(71.04873,0.00173813);(72.991624,0.00548102);(73.028065,0.00884476);(74.023302,0.00484121);(75.007245,0.00318478);(78.917422,0.00236173);(78.957513,0.00182647);(78.984478,0.05558452);(79.95589,0.01313142);(80.915349,0.00140251);(80.963755,0.00859913);(80.980275,0.00390452);(81.033112,0.0139327);(83.012376,0.00490245);(83.048781,0.0322644);(84.020195,0.0007912);(84.052077,0.00145776);(85.02807,0.00981376);(87.007293,0.00655256);(87.043646,0.0011757);(88.002557,0.00143138);(88.038925,0.00282439);(89.022984,0.6002789);(89.038566,0.00074084);(90.026329,0.02386271);(91.027168,0.0022357);(92.926568,0.17624687);(93.033137,0.00696322);(94.923632,0.05946128);(94.979394,0.13581711);(95.012399,0.00473856);(95.048771,0.00170652);(95.978938,0.0008903);(95.982678,0.00147191);(96.920711,0.00395174);(96.958668,0.06364895);(96.962037,0.00083393);(96.968077,0.00116525);(96.975146,0.00849161);(96.983504,0.00070391);(97.028078,0.00177266);(97.064476,0.00929065);(98.954479,0.00221688);(99.007282,0.00548714);(99.043754,0.01546992);(99.080149,0.00486989);(99.924267,0.00056881);(101.023026,0.01255377);(101.059291,0.00061422);(102.054502,0.00093757);(103.918862,0.00221626);(104.033813,0.0029127);(105.017737,0.00087207);(107.048777,0.00106567);(108.020229,0.01746015);(109.02814,0.01295088);(109.064437,0.0011363);(110.956601,0.00583353);(110.974363,0.02156483);(110.983771,0.00088988);(111.007414,0.01315445);(111.043728,0.00322505);(111.08017,0.00726404);(112.083456,0.0007818);(112.97022,0.00067561);(112.984203,0.00499672);(113.023067,0.01322672);(113.059559,0.00135217);(114.018271,0.00198624);(114.023056,0.00284856);(114.054798,0.00193043);(115.019445,0.0165243);(115.038668,0.00151816);(115.919205,0.00088453);(116.070427,0.00145306);(116.927248,0.00102124);(116.971053,0.0051905);(117.035092,0.00047259);(118.96826,0.00159533);(119.015717,0.00210615);(119.048893,0.0053919);(119.94562,0.07245141);(121.028157,0.29484948);(121.064594,0.00900532);(121.94268,0.02502627);(122.031534,0.02047588);(122.035951,0.00307402);(122.974345,0.00215984);(123.007399,0.05938688);(123.043843,0.00503911);(123.080176,0.00234059);(124.010721,0.0027669);(124.01527,0.05245349);(125.018631,0.0015598);(125.023136,0.01177434);(125.059338,0.00069796);(125.095917,0.00908822);(125.871771,0.0025709);(126.903736,0.00473685);(127.074762,0.0005115);(127.111533,0.00386856);(127.868832,0.00186367);(128.034003,0.00660663);(129.054531,0.00093967);(130.049623,0.00087438);(130.086104,0.00628976);(133.064581,0.00167232);(133.990394,0.00365021);(134.03591,0.00148662);(134.045915,0.00166177);(135.043878,0.0070079);(135.080091,0.00078917);(136.015298,0.02803911);(136.943243,0.01082153);(137.02321,0.01762809);(137.034356,0.00518789);(137.059504,0.00078819);(137.095895,0.00265738);(138.031159,0.00055954);(138.091252,0.0008533);(139.002379,0.00177227);(139.038804,0.00563073);(139.111554,0.02636234);(140.115031,0.00102997);(141.015535,0.00804423);(141.866942,0.00115364);(142.874412,0.00113019);(142.979486,0.00374928);(143.033297,0.00052403);(143.049198,0.00153798);(143.863793,0.00096768);(144.871642,0.00078163);(145.028418,0.00136763);(145.049159,0.00257188);(145.064594,0.00656979);(146.036141,0.00438649);(146.964648,0.0253772);(146.981905,0.00395831);(147.043916,0.01814032);(148.015287,0.00282942);(148.978893,0.00061825);(149.023171,0.01738422);(149.05952,0.01011559);(150.031408,0.00078071);(150.88532,0.00223695);(150.987691,0.00164012);(151.002381,0.00636353);(151.0388,0.1055473);(151.074956,0.00077561);(152.01029,0.00950714);(152.042206,0.00809013);(152.882437,0.00063605);(152.938197,0.00105907);(153.018186,0.01053323);(153.090947,0.00073223);(155.033678,0.00186873);(155.10658,0.00114285);(157.085654,0.00059329);(157.122184,0.00855965);(157.861824,0.00103365);(158.845379,0.01605449);(159.028551,0.00065482);(159.043972,0.00399803);(159.858745,0.00094427);(159.877373,0.000763);(160.051562,0.00118313);(160.84089,0.0130818);(160.987731,0.0008977);(161.02326,0.00503286);(161.044374,0.00384887);(161.059575,0.0241237);(161.874333,0.00097164);(161.992788,0.0005629);(162.030985,0.0017018);(162.062776,0.00071616);(162.837816,0.00462281);(163.038815,0.05082212);(163.962252,0.00082718);(164.041612,0.00257038);(164.834833,0.00208289);(165.018077,0.00372898);(165.039593,0.00064288);(165.054507,0.00101766);(166.026016,0.02808506);(167.033764,0.00586072);(168.998551,0.00044067);(169.013077,0.01817535);(171.044098,0.00887004);(171.101466,0.0708994);(171.982533,0.00375617);(172.052222,0.00065416);(172.104934,0.00598276);(174.00103,0.00230185);(174.030974,0.00618939);(174.991075,0.00155752);(175.042141,0.03009231);(175.074905,0.0006662);(176.046428,0.00191834);(176.89954,0.00200955);(177.01832,0.00184042);(177.054747,0.0117751);(178.896415,0.00111162);(179.034083,0.00241166);(179.070144,0.00047668);(179.901882,0.00055878);(179.957406,0.00343394);(183.101418,0.00156826);(183.138074,0.00314434);(184.000663,0.01481989);(184.503943,0.00483861);(184.876604,0.00047008);(184.998608,0.00067066);(185.117174,0.01206082);(185.873771,0.00181257);(187.039082,0.01948157);(187.096671,0.00109749);(188.047128,0.03153994);(189.054746,1.0);(190.058027,0.10830672);(191.034058,0.00343253);(191.060115,0.00349283);(191.070083,0.00155518);(193.049755,0.00239501);(193.083586,0.06736732);(193.122243,0.0013168);(194.087075,0.0062839);(194.938994,0.00340583);(194.95465,0.00175732);(195.063,0.00081397);(195.138086,0.00059453);(197.027793,0.00151114);(197.11742,0.01376734);(198.120958,0.00614585);(199.133084,0.00464463);(201.054776,0.00058949);(201.112232,0.00455185);(202.026112,0.00082801);(203.034107,0.01049898);(203.070538,0.00359427);(203.105961,0.00062029);(204.042568,0.00043596);(205.049659,0.00262775);(205.085908,0.00096218);(207.011306,0.00494183);(207.064645,0.00087292);(207.099341,0.00171012);(209.079523,0.00127021);(209.117482,0.01007257);(211.133226,0.05585969);(212.136697,0.00680863);(213.80089,0.00671913);(213.818333,0.00376238);(217.002,0.00059455);(217.049575,0.00179112);(217.882828,0.00159933);(219.065658,0.00406967);(219.10017,0.01715089);(220.102836,0.01118854);(220.916453,0.00061637);(221.04463,0.00147781);(221.115472,0.01134033);(222.118822,0.00145695);(223.094702,0.00102104);(223.132602,0.00165205);(225.148903,0.00048205);(227.071004,0.00056403);(227.128189,0.00047587);(229.144008,0.04368903);(230.081309,0.00213448);(230.147339,0.00514694);(231.067458,0.00050895);(231.100752,0.00572591);(233.115389,0.12154856);(234.118587,0.01461128);(235.096536,0.00208961);(235.120833,0.00071902);(235.133004,0.0116305);(236.136714,0.00066508);(236.855855,0.00268112);(236.911576,0.00058854);(237.148824,0.00278961);(239.16433,0.00062565);(241.071633,0.00418211);(241.216525,0.00245956);(243.031083,0.00075237);(245.025776,0.0007689);(245.081198,0.00270328);(247.022957,0.00080288);(247.072291,0.00200916);(247.096036,0.00067707);(248.079572,0.09293766);(248.581266,0.02643551);(249.078079,0.00849909);(249.110314,0.02255845);(249.148813,0.00051904);(249.57977,0.00073893);(250.113857,0.00389721);(251.126083,0.04712904);(251.164633,0.00176663);(252.129386,0.00552528);(253.020024,0.00136842);(253.051568,0.00070574);(255.087168,0.00075454);(255.232623,0.00878395);(256.235868,0.00364488);(261.146903,0.00089169);(262.095267,0.00099502);(262.15052,0.00280663);(263.070557,0.0006687);(265.052462,0.00079198);(265.147657,0.01116004);(266.150821,0.00167404);(269.046821,0.00096598);(269.120807,0.002069);(269.211951,0.00055148);(269.248374,0.02149802);(270.251763,0.0022015);(273.112965,0.00329397);(274.880542,0.00076818);(276.111038,0.00091191);(276.943869,0.0007078);(279.087411,0.00550363);(279.233016,0.00248894);(279.588652,0.00096377);(281.044903,0.00065542);(282.994122,0.00129883);(283.063287,0.00358511);(283.13674,0.00077248);(283.263985,0.05092484);(284.267348,0.00929722);(284.974192,0.00525228);(285.041986,0.00077695);(285.173019,0.00344544);(286.095355,0.00311485);(286.59687,0.00081099);(287.054303,0.00140456);(287.221679,0.00065002);(289.07092,0.00607552);(289.180393,0.0027357);(291.065891,0.00068241);(291.19611,0.00993159);(291.902416,0.00497443);(292.198691,0.00063378);(293.081535,0.00714585);(293.21186,0.00600222);(293.899086,0.00067393);(294.053713,0.0012669);(294.921307,0.00048096);(294.994637,0.04223897);(295.060999,0.01374403);(295.994948,0.00368263);(296.065969,0.00193897);(296.991425,0.00057253);(297.152528,0.04056513);(298.156221,0.00787261);(299.025549,0.00116172);(299.201292,0.00047888);(301.107805,0.00086213);(301.217516,0.00115325);(306.942794,0.00096613);(307.19159,0.00233003);(309.028365,0.00523605);(309.076435,0.00584154);(309.206913,0.00980246);(310.084268,0.01901357);(310.210677,0.00061751);(311.057686,0.00241331);(311.091454,0.01294028);(311.167813,0.00292909);(311.222713,0.00606672);(312.094628,0.00105769);(312.226647,0.00057772);(314.181355,0.00165853);(314.984533,0.00134319);(316.963439,0.00186832);(321.209226,0.00076672);(323.055752,0.01354548);(323.168334,0.00520199);(325.18385,0.3786205);(326.187083,0.03058899);(327.039019,0.00105407);(327.180954,0.00295553);(327.21674,0.01206806);(328.184246,0.00105742);(328.220643,0.01887559);(329.084878,0.00605517);(329.233115,0.23163961);(330.087798,0.00068596);(330.236394,0.04297304);(331.188734,0.00043842);(331.238934,0.00253356);(337.347367,0.00061689);(339.086717,0.001308);(339.199446,0.04526083);(340.094494,0.00672433);(340.20266,0.008483);(341.101308,0.00613343);(341.232718,0.00067271);(342.108226,0.00093082);(342.961122,0.00151083);(343.211833,0.00514632);(348.899237,0.0033461);(349.898501,0.00204927);(350.89633,0.00208778);(351.093369,0.0177119);(351.215428,0.00420813);(352.095113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LC-MS/MSLC-ESI-QFTNegativehighView 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LC-MS/MSLC-ESI-QFTNegativehighView 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LC-MS/MSLC-ESI-QFTPositivemediumView 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LC-MS/MSLC-ESI-QFTPositivehighView 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LC-MS/MSLC-ESI-QFTPositivehighView Spectrum(51.02378,0.00177197);(53.002936,0.01928534);(53.03933,0.07079155);(55.018578,0.10607866);(55.053448,0.0020927);(55.054965,0.38388231);(55.935178,0.01628125);(56.050234,0.04899074);(56.058307,0.00679734);(56.96553,1.0);(57.034234,0.07088822);(57.070606,0.4011529);(58.065857,0.1487985);(58.073997,0.00833239);(59.049861,0.13332929);(59.061102,0.12817531);(59.062593,0.00245269);(59.990974,0.06096402);(60.045114,0.07228994);(60.056323,0.05054874);(60.081481,0.00228322);(61.011367,0.03546399);(61.029153,0.00328413);(62.019221,0.01767936);(62.060775,0.01346126);(62.982436,0.03779776);(63.998467,0.00178985);(65.039247,0.05961208);(67.01859,0.00212585);(67.05489,0.39675191);(68.05017,0.01905432);(68.058265,0.0126932);(68.99777,0.00724166);(69.034137,0.10910127);(69.07054,0.25037254);(69.072376,0.00285859);(70.065765,0.22419083);(70.073846,0.00617118);(70.981153,0.01284481);(71.049802,0.07975909);(71.069096,0.00520571);(71.086189,0.09124349);(71.952548,0.03483142);(72.045041,0.01791131);(72.081403,0.07509817);(72.089468,0.00493653);(72.937783,0.00317333);(72.960307,0.01334569);(73.029026,0.01839683);(73.047428,0.06479187);(73.065347,0.00263074);(74.060676,0.00769886);(74.097045,0.03759489);(74.9316,0.00437059);(74.975999,0.04567371);(75.055816,0.00318122);(76.076405,0.02147862);(77.039258,0.00780062);(79.021709,0.08656662);(79.054804,0.35503854);(80.050026,0.01899074);(80.058121,0.01504906);(80.948382,0.04556053);(81.000836,0.00540483);(81.03404,0.11114559);(81.070431,0.48185203);(82.06563,0.02758199);(82.073784,0.02385819);(82.945406,0.00833054);(83.049693,0.11681239);(83.086046,0.09367315);(84.044879,0.02107365);(84.081305,0.05681574);(84.960314,0.01119903);(85.028923,0.06678935);(85.04015,0.04118141);(85.065333,0.04933899);(85.101674,0.01783837);(86.060527,0.02908134);(86.096913,0.03031569);(87.044587,0.02295484);(88.022051,0.05827654);(88.07617,0.00657861);(88.991576,0.00386637);(89.038969,0.0023294);(89.060157,0.04572438);(90.948235,0.00933304);(91.054692,0.50312525);(91.057825,0.50149787);(92.058003,0.02763074);(92.9864,0.03329423);(93.033865,0.02623253);(93.03701,0.01380061);(93.070313,0.33854033);(94.041648,0.00987921);(94.065552,0.02607358);(94.073644,0.01760935);(95.016234,0.00234272);(95.049546,0.25980281);(95.06062,0.00738397);(95.085927,0.25419831);(96.044898,0.00494828);(96.052917,0.01035902);(96.081206,0.01225073);(96.089264,0.01037857);(96.922198,0.01138652);(97.028792,0.02118171);(97.040102,0.00523013);(97.065194,0.06876345);(97.101613,0.0267473);(97.968092,0.00707375);(98.060419,0.03363997);(98.096846,0.01130683);(98.9758,0.01291967);(99.044412,0.0382628);(99.080796,0.00632104);(100.076038,0.01079242);(101.040854,0.01319705);(101.059957,0.00373267);(102.055349,0.00237773);(102.072436,0.00433367);(102.091702,0.0296);(103.054543,0.12874139);(104.99263,0.0032908);(105.033821,0.07619208);(105.045031,0.03538982);(105.070181,0.3422412);(105.073543,0.02082131);(106.037354,0.00150439);(106.065401,0.01079391);(106.073545,0.02427712);(107.001892,0.00251052);(107.049423,0.17369685);(107.073292,0.00540533);(107.085818,0.19127924);(108.053016,0.00552931);(108.057238,0.01119902);(108.081018,0.00941449);(108.089216,0.00752893);(109.028679,0.0546821);(109.064974,0.11582619);(109.101421,0.10941464);(110.060408,0.00906739);(110.068179,0.00232531);(110.096584,0.00332209);(110.104861,0.00296423);(110.975675,0.00497661);(111.044179,0.04026102);(111.080646,0.02352986);(112.075911,0.01302348);(112.112298,0.00268387);(112.895938,0.01661696);(113.060175,0.00370617);(114.072698,0.00324133);(115.006868,0.00234885);(115.054409,0.05705299);(115.978266,0.01934028);(116.053083,0.00720268);(116.057584,0.00342301);(116.06224,0.00684753);(116.070816,0.01995603);(116.985986,0.03233184);(117.070079,0.12635264);(118.065292,0.00790026);(118.073361,0.00299582);(119.049324,0.12889852);(119.060335,0.00173564);(119.085704,0.19499686);(120.044418,0.00325367);(120.080873,0.03182632);(120.088917,0.00812671);(121.028567,0.16612002);(121.039564,0.00341887);(121.06494,0.17533633);(121.075994,0.00236192);(121.08879,0.00751876);(121.101315,0.07632609);(122.036418,0.03949309);(122.060238,0.00851245);(122.068156,0.00453584);(122.09652,0.00276028);(123.039793,0.00385935);(123.04423,0.03978555);(123.080512,0.04443457);(123.116985,0.00687146);(124.075722,0.00604786);(125.023387,0.00241015);(125.059781,0.00800065);(125.096111,0.01142949);(127.006696,0.00242411);(127.039013,0.00435279);(128.062121,0.05596);(128.985927,0.04777781);(129.069923,0.08493646);(130.065264,0.01602404);(130.077784,0.01587856);(131.000893,0.00432894);(131.049095,0.07317705);(131.085487,0.12466535);(131.986924,0.0018809);(132.080715,0.01225216);(132.088834,0.00300316);(133.01724,0.02674301);(133.02822,0.00262354);(133.064752,0.04441908);(133.101127,0.08307054);(133.988605,0.03904834);(134.059836,0.00353779);(134.096499,0.0156493);(134.996391,0.06442398);(135.002618,0.00667046);(135.044012,0.07913358);(135.080424,0.04636093);(135.104262,0.00247676);(135.116727,0.01353368);(1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Food Sources

NameGroup
Broad beanPulses and beans PublicationsShow
Common hazelnutNuts PublicationsShow

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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