Identification

PhytoHub ID
PHUB001469
Name
Sparteine
Systematic Name
Not Available
Synonyms
  • lupinidine
CAS Number
90-39-1
Average Mass
234.387
Monoisotopic Mass
234.209598845
Chemical Formula
C15H26N2
IUPAC Name
(1S,2R,9S,10S)-7,15-diazatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadecane
InChI Key
SLRCCWJSBJZJBV-ZQDZILKHSA-N
InChI Identifier
InChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/t12-,13-,14-,15+/m0/s1
SMILES
[H][C@]12CN3CCCC[C@@]3([H])[C@]([H])(CN3CCCC[C@]13[H])C2
Structure

Calculated Properties

Solubility (ALOGPS)
9.31e-01 g/l
LogS (ALOGPS)
-2.40
LogP (ALOGPS)
2.98
Hydrogen Acceptors
2
Hydrogen Donors
0
Rotatable Bond Count
0
Polar Surface Area
6.48
Refractivity
71.823
Polarizability
28.77818105315011
Formal Charge
0
Physiological Charge
1
pKa (strongest basic)
9.16023077227616
pKa (strongest acidic)
Not Available
Number of Rings
4
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
N-containing compounds
Class
Alkaloids
Sub-class
Miscellaneous alkaloids

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Lupin alkaloids
Super-class
Alkaloids and derivatives
Sub-class
Sparteine, lupanine, and related alkaloids
Direct Parent Name
Sparteine, lupanine, and related alkaloids
Alternative Parent Names
["Azacyclic compounds", "Hydrocarbon derivatives", "Organopnictogen compounds", "Piperidines", "Quinolizidines", "Trialkylamines"]
External Descriptor Annotations
["quinolizidine alkaloid", "quinolizidine alkaloid fundamental parent"]
Substituent Names
["Aliphatic heteropolycyclic compound", "Amine", "Azacycle", "Hydrocarbon derivative", "Organic nitrogen compound", "Organoheterocyclic compound", "Organonitrogen compound", "Organopnictogen compound", "Piperidine", "Quinolizidine", "Sparteine-lupanine skeleton", "Tertiary aliphatic amine", "Tertiary amine"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(41.03857442,1.43450671);(55.05422362,1.485580437);(56.06204822,1.954697538);(81.05729682,1.597165403);(82.06512142,1.938404678);(83.07294602,4.584230253);(95.07294602,2.218172559);(96.08077062,4.938839045);(97.08859522,3.924618797);(98.09641982,1.569017924);(135.1042444,2.026343233);(136.112069,3.389274);(137.1198936,4.092362385);(149.1198936,2.846823754);(150.1277182,3.811635081);(151.1355428,7.787811555);(177.138616,1.481073112);(178.1464406,3.335033666);(190.1464406,1.752383166);(191.1542652,4.159149546);(192.1620898,4.499874572);(193.1699144,1.395460203);(204.1620898,3.414526728);(205.1699144,6.016435758);(206.177739,10.78899494);(207.1808586,1.684964223);(207.1855636,1.823103953);(208.1933882,1.498420435);(218.177739,1.622463518);(219.1855636,3.620262013);(234.2090374,3.308370814)
LC-MS/MSLC-ESI-ITFTPositivehighView Spectrum(70.0652,0.01001001);(84.0807,0.003003);(96.0809,0.01201201);(98.0964,1.0);(124.1116,0.004004);(134.0964,0.15915916);(136.1127,0.002002);(138.1275,0.004004);(150.1277,0.01101101);(152.1435,0.01201201);(164.1433,0.003003);(190.1589,0.01101101)
LC-MS/MSLC-ESI-ITFTPositivehighView Spectrum(98.0964,1.0);(134.0964,0.13213213);(150.1277,0.01201201);(235.2173,0.02002002)
LC-MS/MSLC-ESI-ITFTPositivehighView Spectrum(98.0963,0.38738739);(233.2012,0.27227227);(235.2167,1.0)
LC-MS/MSLC-ESI-ITFTPositivehighView Spectrum(98.0964,0.50950951);(233.2011,0.25525526);(235.2169,1.0)
LC-MS/MSLC-ESI-ITFTPositivehighView Spectrum(98.0964,0.10710711);(233.2011,0.10510511);(235.2169,1.0)
LC-MS/MSLC-ESI-ITFTPositivemediumView Spectrum(98.0965,1.0);(134.0966,0.0980981);(152.1436,0.02502503);(235.2169,0.16716717)
LC-MS/MSLC-ESI-ITFTPositivehighView Spectrum(55.054,0.00700701);(70.0652,0.03503504);(84.0808,0.06906907);(96.0807,0.01001001);(98.0965,1.0);(124.1123,0.00600601);(134.0962,0.01501502);(136.1116,0.004004);(150.1276,0.03103103);(152.1439,0.00700701);(233.2012,0.03103103);(235.2169,0.06806807)
LC-MS/MSLC-ESI-ITFTPositivehighView Spectrum(98.0964,1.0);(233.2024,0.25725726);(235.2166,0.4014014)
LC-MS/MSLC-ESI-ITFTPositivemediumView Spectrum(98.0964,0.22722723);(134.0964,0.03703704);(233.2015,0.01401401);(235.2168,1.0)
LC-MS/MSLC-ESI-ITFTPositivehighView Spectrum(70.0651,0.00800801);(84.0808,0.002002);(96.0809,0.01001001);(98.0965,1.0);(134.0964,0.15615616);(138.1277,0.004004);(150.1278,0.01101101);(152.1434,0.01001001);(164.1434,0.003003);(190.1589,0.00800801)
LC-MS/MSLC-ESI-ITFTPositivehighView Spectrum(98.0964,1.0);(134.0964,0.14014014);(152.1434,0.02702703);(235.2179,0.00600601)
LC-MS/MSLC-ESI-ITFTPositivehighView Spectrum(70.0651,0.01401401);(84.0808,0.05005005);(96.081,0.01201201);(98.0965,1.0);(124.112,0.00700701);(134.0959,0.01601602);(150.1279,0.02202202);(152.1435,0.01801802);(233.2013,0.07507508);(235.217,0.18118118)
LC-MS/MSLC-ESI-ITFTPositivemediumView Spectrum(98.0964,0.08808809);(233.2017,0.01701702);(235.217,1.0)
LC-MS/MSLC-ESI-ITFTPositivehighView Spectrum(98.0964,0.05005005);(233.2012,0.06606607);(235.2169,1.0)
LC-MS/MSLC-ESI-ITFTPositivehighView Spectrum(98.0964,1.0);(233.201,0.23923924);(235.2172,0.8028028)
LC-MS/MSLC-ESI-ITFTPositivehighView Spectrum(98.0964,1.0);(134.0965,0.13413413);(150.1276,0.01301301)
LC-MS/MSLC-ESI-ITFTPositivehighView Spectrum(98.0964,0.18718719);(233.2009,0.19419419);(235.2169,1.0)
LC-MS/MSLC-ESI-ITFTPositivehighView Spectrum(55.0543,0.01301301);(70.0651,0.08808809);(84.0808,0.08808809);(98.0964,1.0);(150.1275,0.02402402);(235.2176,0.02202202)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(98.093,0.02802803);(98.09956,0.07407407);(99.10041,0.00900901);(118.61497,0.00600601);(233.19281,0.03403403);(233.20732,0.01801802);(234.2099,0.00700701);(235.18855,0.00800801);(235.21797,1.0)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(61.34246,0.00900901);(70.06561,0.02302302);(84.07881,0.00700701);(97.08482,0.00800801);(98.09709,0.40740741);(99.10314,0.01501502);(118.10826,0.01301301);(122.09967,0.01701702);(142.88898,0.00900901);(149.12224,0.00700701);(152.14088,0.01001001);(158.09264,0.00800801);(161.11856,0.00700701);(164.14214,0.00800801);(190.16745,0.01201201);(190.2496,0.00700701);(232.6488,0.00700701);(233.1078,0.00800801);(233.19145,0.03903904);(233.20232,0.0970971);(233.98447,0.00700701);(234.20403,0.02302302);(235.13416,0.00800801);(235.18451,0.00600601);(235.21854,1.0);(235.27843,0.01501502)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(64.98319,0.05405405);(67.05769,0.07507508);(70.06635,0.05105105);(70.36909,0.08408408);(80.04837,0.05705706);(82.06672,0.11111111);(84.0816,0.07807808);(98.08324,0.06306306);(98.09789,1.0);(98.10293,0.3043043);(152.14188,0.06906907);(235.22354,0.20820821)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(81.06799,0.00700701);(84.08347,0.00800801);(95.06503,0.00800801);(96.06918,0.01201201);(96.08025,0.00900901);(98.0783,0.01001001);(98.09725,0.37337337);(98.10154,0.13713714);(98.48475,0.00900901);(99.09661,0.01401401);(99.10295,0.03303303);(100.12088,0.01701702);(110.0984,0.00700701);(118.10685,0.00900901);(124.10237,0.01001001);(124.11834,0.01501502);(134.09773,0.02402402);(135.25096,0.01801802);(138.12035,0.00700701);(150.12877,0.01801802);(150.98262,0.00700701);(153.64548,0.00700701);(214.3924,0.01201201);(233.20181,0.17217217);(234.1897,0.01301301);(234.20805,0.04904905);(234.22789,0.01001001);(235.16531,0.01501502);(235.18507,0.00600601);(235.21725,1.0)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(56.0526,0.06506507);(67.05245,0.05805806);(70.06304,0.1031031);(70.0681,0.10610611);(71.0659,0.06806807);(81.06147,0.0960961);(84.08672,0.07907908);(98.09561,1.0);(99.10268,0.05805806);(118.10989,0.1991992);(134.10393,0.1031031);(135.09975,0.06206206);(235.20979,0.11611612);(235.22293,0.31831832)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(70.06787,0.00700701);(70.88718,0.00600601);(84.07999,0.00600601);(96.08239,0.01701702);(96.18939,0.01401401);(97.72168,0.00800801);(98.07097,0.00700701);(98.09691,0.51851852);(99.09715,0.01801802);(99.10197,0.03803804);(110.08874,0.00900901);(110.10043,0.00600601);(118.11031,0.01201201);(122.67257,0.00600601);(134.08577,0.01301301);(134.0993,0.01901902);(134.10403,0.00700701);(138.11777,0.00600601);(139.1324,0.00800801);(150.12337,0.01001001);(152.14188,0.02202202);(152.15266,0.00900901);(153.14394,0.00800801);(154.61816,0.00600601);(157.03558,0.01101101);(162.10522,0.00700701);(162.1136,0.00600601);(187.82355,0.01001001);(192.17656,0.00700701);(224.09624,0.00700701);(233.19887,0.11211211);(233.20976,0.08208208);(234.19868,0.02202202);(235.05554,0.01401401);(235.14087,0.00600601);(235.1817,0.02202202);(235.21609,1.0)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(55.05545,0.18518519);(90.07859,0.31531532);(98.07545,0.21221221);(98.09648,1.0);(99.16515,0.13713714);(110.10323,0.19219219);(118.11296,0.13713714);(235.21149,0.14414414)
LC-MS/MSLC-ESI-QTOFPositivemediumView Spectrum(70.066,0.023);(98.097,0.407);(99.103,0.015);(118.108,0.013);(122.1,0.017);(152.141,0.01);(190.167,0.012);(233.191,0.039);(233.202,0.097);(234.204,0.023);(235.219,1.0);(235.278,0.015)
LC-MS/MSLC-ESI-QTOFPositivehighView Spectrum(55.055,0.185);(90.079,0.315);(98.075,0.212);(98.096,1.0);(99.165,0.137);(110.103,0.192);(118.113,0.137);(235.211,0.144)
LC-MS/MSLC-ESI-QTOFPositivemediumView Spectrum(96.069,0.012);(98.078,0.01);(98.097,0.373);(98.102,0.137);(99.097,0.014);(99.103,0.033);(100.121,0.017);(124.102,0.01);(124.118,0.015);(134.098,0.024);(135.251,0.018);(150.129,0.018);(214.392,0.012);(233.202,0.172);(234.19,0.013);(234.208,0.049);(234.228,0.01);(235.165,0.015);(235.217,1.0)
LC-MS/MSLC-ESI-QTOFPositivehighView Spectrum(64.983,0.054);(67.058,0.075);(70.066,0.051);(70.369,0.084);(80.048,0.057);(82.067,0.111);(84.082,0.078);(98.083,0.063);(98.098,1.0);(98.103,0.304);(152.142,0.069);(235.224,0.208)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(98.093,0.028);(98.1,0.074);(233.193,0.034);(233.207,0.018);(235.218,1.0)
LC-MS/MSLC-ESI-QTOFPositivemediumView Spectrum(96.082,0.017);(96.189,0.014);(98.097,0.519);(99.097,0.018);(99.102,0.038);(118.11,0.012);(134.086,0.013);(134.099,0.019);(150.123,0.01);(152.142,0.022);(157.036,0.011);(187.824,0.01);(233.199,0.112);(233.21,0.082);(234.199,0.022);(235.056,0.014);(235.182,0.022);(235.216,1.0)
LC-MS/MSLC-ESI-QTOFPositivehighView Spectrum(56.053,0.065);(67.052,0.058);(70.063,0.103);(70.068,0.106);(71.066,0.068);(81.061,0.096);(84.087,0.079);(98.096,1.0);(99.103,0.058);(118.11,0.199);(134.104,0.103);(135.1,0.062);(235.21,0.116);(235.223,0.318)
LC-MS/MSLC-ESI-QPositivemediumView Spectrum(98.096,0.088);(233.202,0.017);(235.217,1.0)
LC-MS/MSLC-ESI-QPositivemediumView Spectrum(98.096,0.228);(134.096,0.037);(233.202,0.015);(235.217,1.0)
LC-MS/MSLC-ESI-QPositivemediumView Spectrum(98.096,1.0);(134.097,0.098);(152.144,0.026);(235.217,0.167)
LC-MS/MSLC-ESI-QPositivehighView Spectrum(98.096,1.0);(134.096,0.141);(152.143,0.028)
LC-MS/MSLC-ESI-QPositivehighView Spectrum(98.096,0.05);(233.201,0.066);(235.217,1.0)
LC-MS/MSLC-ESI-QPositivehighView Spectrum(98.096,1.0);(134.096,0.132);(150.128,0.012);(235.217,0.021)
LC-MS/MSLC-ESI-QPositivehighView Spectrum(98.096,1.0);(134.096,0.135);(150.128,0.013)
LC-MS/MSLC-ESI-QPositivehighView Spectrum(98.096,0.108);(233.201,0.106);(235.217,1.0)
LC-MS/MSLC-ESI-QPositivehighView Spectrum(98.096,0.188);(233.201,0.195);(235.217,1.0)
LC-MS/MSLC-ESI-QPositivehighView Spectrum(98.096,0.51);(233.201,0.256);(235.217,1.0)
LC-MS/MSLC-ESI-QPositivehighView Spectrum(98.096,1.0);(233.202,0.258);(235.217,0.402)
LC-MS/MSLC-ESI-QPositivehighView Spectrum(98.096,0.388);(233.201,0.273);(235.217,1.0)
LC-MS/MSLC-ESI-QPositivehighView Spectrum(98.096,1.0);(233.201,0.24);(235.217,0.803)
LC-MS/MSLC-ESI-QPositivehighView Spectrum(70.065,0.015);(84.081,0.051);(96.081,0.013);(98.096,1.0);(134.096,0.017);(150.128,0.023);(152.144,0.018);(233.201,0.075);(235.217,0.182)
LC-MS/MSLC-ESI-QPositivehighView Spectrum(70.065,0.011);(96.081,0.013);(98.096,1.0);(134.096,0.16);(150.128,0.011);(152.144,0.013);(190.159,0.012)
LC-MS/MSLC-ESI-QPositivehighView Spectrum(70.065,0.035);(84.081,0.07);(96.081,0.01);(98.096,1.0);(134.096,0.015);(150.128,0.032);(233.201,0.031);(235.217,0.069)
LC-MS/MSLC-ESI-QPositivehighView Spectrum(96.081,0.011);(98.096,1.0);(134.096,0.157);(150.128,0.012);(152.143,0.01)
LC-MS/MSLC-ESI-QPositivehighView Spectrum(55.054,0.014);(70.065,0.088);(84.081,0.088);(98.096,1.0);(150.128,0.025);(235.218,0.023)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(41.03912516,0.0161715785);(43.05477522,0.0338220541);(55.05477522,0.0508670926);(57.07042529,0.0487643486);(82.06567426,0.0583015301);(84.08132432,0.1164923237);(86.09697438,0.0231078849);(96.08132432,0.0140719914);(98.09697438,0.0081816642);(100.1126244,0.0032822659);(136.1126244,0.0672710189);(138.1282745,0.0830255732);(140.1439246,0.0151722071);(150.1282745,0.1309939355);(152.1439246,0.1686650794);(154.1595746,0.0293125017);(160.1126244,0.0048373165);(162.1282745,0.0069675772);(164.1439246,0.0335112653);(166.1595746,0.0144988209);(177.1391735,0.1997209538);(179.1548236,0.5017799387);(181.1704737,0.0644400794);(191.1548236,0.2888157575);(193.1704737,0.2787243276);(195.1861237,0.0804712624);(205.1704737,0.0467603112);(207.1861237,0.0854547742);(209.2017738,0.0109864354);(219.1861237,0.2451217028);(235.2174239,97.27040643)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(41.03912516,0.4751724515);(43.05477522,0.5343309683);(55.05477522,0.1643302611);(57.07042529,0.2031483577);(65.03912516,0.0166915996);(67.05477522,0.0344049363);(82.06567426,0.1659158992);(84.08132432,0.7482622839);(96.08132432,0.1801601417);(98.09697438,0.1029748004);(136.1126244,0.4343337678);(138.1282745,0.3435065335);(140.1439246,0.0210338939);(150.1282745,0.3502466198);(152.1439246,0.2903817093);(154.1595746,0.026560921);(160.1126244,0.0619479637);(162.1282745,0.0659944759);(164.1439246,0.0344407386);(166.1595746,0.03474952);(177.1391735,0.3281330703);(179.1548236,1.577860613);(191.1548236,1.193682622);(193.1704737,2.815102477);(195.1861237,0.0254843325);(202.1595746,0.0174147045);(205.1704737,0.7008358349);(207.1861237,1.410989629);(209.2017738,0.1223809181);(219.1861237,0.8492187971);(235.2174239,86.67030916)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(41.03912516,4.232401774);(43.05477522,1.349621708);(53.03912516,1.424313922);(55.05477522,3.159728314);(56.05002419,3.198300451);(57.07042529,1.614013005);(68.05002419,1.36895294);(69.07042529,2.955774921);(82.06567426,6.708228774);(84.08132432,14.6194532);(86.09697438,4.873562426);(96.08132432,1.849147933);(136.1126244,2.908694093);(138.1282745,1.400662471);(150.1282745,1.867616601);(152.1439246,3.945770564);(154.1595746,2.003727673);(164.1439246,3.406497155);(166.1595746,1.947792768);(177.1391735,1.266251215);(178.1595746,1.509263714);(179.1548236,8.528223595);(181.1704737,1.839824488);(191.1548236,2.581986545);(192.1752247,1.388214142);(193.1704737,2.226067745);(205.1704737,2.758256471);(207.1861237,4.234793801);(209.2017738,3.430711988);(219.1861237,4.031609846);(235.2174239,1.370535752)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(25.00782503,0.0021137119);(27.0234751,0.0949020671);(29.03912516,0.0045332563);(39.0234751,0.0005073823);(41.03912516,0.0081904591);(43.05477522,0.0006698245);(53.03912516,0.0008022686);(55.05477522,0.0254647528);(57.07042529,0.0014513169);(82.06567426,0.0050134865);(84.08132432,0.0031902415);(94.06567426,0.0258979966);(96.08132432,0.0768808942);(98.09697438,0.0339300589);(134.0969744,0.0164610989);(136.1126244,0.0626098838);(138.1282745,0.0317285166);(148.1126244,0.0034933017);(150.1282745,0.0714026118);(152.1439246,0.0067009396);(175.1235235,0.000475154);(177.1391735,0.0060208615);(179.1548236,0.0038438396);(189.1391735,0.0113423631);(191.1548236,0.0712944341);(193.1704737,0.0233027298);(203.1548236,0.0039778431);(205.1704737,0.0971380845);(207.1861237,0.0464017601);(217.1704737,0.3079348189);(233.2017738,98.95232404)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(15.0234751,0.2403906261);(27.0234751,0.0270727885);(39.0234751,0.3164931888);(41.03912516,1.214174174);(43.05477522,0.3867855115);(53.03912516,0.7265214299);(55.05477522,9.094316748);(57.07042529,1.603808608);(80.05002419,0.0362512266);(82.06567426,0.1019420002);(84.08132432,0.0283812581);(94.06567426,0.2168948316);(96.08132432,0.1960730295);(98.09697438,0.3455934862);(134.0969744,0.1984602962);(136.1126244,0.6053061488);(138.1282745,0.9727401259);(148.1126244,0.6940431699);(150.1282745,1.972213102);(152.1439246,0.7710555059);(175.1235235,0.1752115886);(177.1391735,0.4959994302);(179.1548236,0.1349051094);(189.1391735,0.4618102774);(191.1548236,0.3932027963);(193.1704737,0.3528781891);(203.1548236,0.1807264547);(205.1704737,0.8800749514);(207.1861237,0.4798195532);(217.1704737,2.474015254);(233.2017738,74.22283914)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(15.0234751,1.475444063);(25.00782503,0.6796266045);(27.0234751,1.725592064);(39.0234751,6.003314271);(41.03912516,5.894698681);(43.05477522,4.236406963);(53.03912516,0.9355295038);(55.05477522,6.360345838);(57.07042529,1.420046817);(80.05002419,1.346707032);(82.06567426,3.004611278);(84.08132432,1.546425725);(135.0922234,1.450038231);(136.1126244,0.6434429171);(138.1282745,0.6840820293);(149.1078734,3.763672903);(150.1282745,2.631782424);(152.1439246,0.6836664437);(161.1078734,1.779076659);(163.1235235,3.38438935);(175.1235235,5.061954635);(177.1391735,9.159047285);(179.1548236,2.001834785);(189.1391735,3.280805618);(191.1548236,7.29942367);(193.1704737,1.866954308);(203.1548236,1.670296255);(205.1704737,3.847935187);(207.1861237,0.6211501788);(217.1704737,12.56171026);(233.2017738,2.979988021)

Food Sources

NameGroup
White lupin beansPulses and beans 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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