PhytoHub: Showing entry for Caryophyllen-beta

Caryophyllen-beta

Identification

PhytoHub ID

PHUB000111

Name

Caryophyllen-beta

Systematic Name

Not Available

Synonyms

Caryophyllen
Caryophyllen (trans-)

CAS Number

Not Available

Average Mass

204.357

Monoisotopic Mass

204.187800773

Chemical Formula

C₁₅H₂₄

IUPAC Name

(1R,4E,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene

InChI Key

NPNUFJAVOOONJE-GFUGXAQUSA-N

InChI Identifier

InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14-/m1/s1

SMILES

[H][C@]12CC(C)(C)[C@]1([H])CC\C(C)=C\CCC2=C

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 3.01e-03 g/l
LogS (ALOGPS): -4.83
LogP (ALOGPS): 5.35
Hydrogen Acceptors: 0
Hydrogen Donors: 0
Rotatable Bond Count: 0
Polar Surface Area: 0.0
Refractivity: 67.4524
Polarizability: 25.655366054121874
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): Not Available
pKa (strongest acidic): Not Available
Number of Rings: 2
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: Yes
Veber's Rule: Yes
MDDR-like Rule: No

External Links

ChEBI: 10357
PubChem: 5281515
Chemistry Dashboard: DTXSID8024739
MetaboLights: MTBLC10357

Taxonomy as Food Phytochemical

Family: Terpenoids
Class: Sesquiterpenoids
Sub-class: Not Available

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

GC-MS	GC-EI-Q	Positive	Not Available	View Spectrum	(40.1,0.6008010681);(41.1,5.740987984);(42.1,0.3337783712);(43.1,0.6008010681);(50.1,0.1335113485);(51.1,0.6008010681);(52.1,0.4672897196);(53.1,2.269692924);(54.1,0.3337783712);(55.1,2.20293725);(56.1,0.7343124166);(57.1,0.3337783712);(63.1,0.2002670227);(65.1,1.535380507);(66.1,0.4672897196);(67.1,3.070761015);(68.1,0.8010680908);(69.1,4.539385848);(70.1,0.3337783712);(71.1,0.2002670227);(77.1,3.604806409);(78.1,1.001335113);(79.1,5.740987984);(80.1,1.335113485);(81.1,2.469959947);(82.1,0.6675567423);(83.1,0.2002670227);(91.1,6.675567423);(92.1,1.802403204);(93.1,6.341789052);(94.1,1.26835781);(95.1,1.335113485);(96.1,0.2002670227);(103.1,0.4672897196);(104.1,0.2002670227);(105.1,4.272363151);(106.1,2.269692924);(107.1,3.00400534);(108.1,0.7343124166);(109.1,1.134846462);(110.1,0.2002670227);(111.1,0.2002670227);(115.1,0.4672897196);(116.1,0.2002670227);(117.1,0.6008010681);(118.1,0.1335113485);(119.1,2.603471295);(120.1,2.736982644);(121.1,1.869158879);(122.1,0.5340453939);(123.1,0.3337783712);(128.1,0.1335113485);(129.1,0.1335113485);(131.1,0.2670226969);(133.1,6.008010681);(134.1,1.535380507);(135.1,0.8010680908);(136.1,0.4005340454);(137.1,0.1335113485);(145.1,0.1335113485);(147.1,1.802403204);(148.1,1.73564753);(149.1,0.4672897196);(161.1,2.136181575);(162.1,0.6675567423);(163.1,0.2002670227);(175.1,0.6675567423);(176.1,0.4672897196);(189.2,1.26835781);(190.2,0.2002670227);(204.2,0.6008010681);(205.2,0.1335113485)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(39.02292522,2.314256636);(41.03857442,4.493118528);(42.04639902,0.9115614801);(43.05422362,2.292350418);(54.04639902,1.017166437);(55.05422362,5.947843009);(56.06204822,1.589599687);(57.06987282,1.375534821);(131.085522,0.9662532947);(132.0933466,0.743920424);(133.1011712,4.13909561);(145.1011712,1.393006159);(146.1089958,5.251785867);(147.1124002,0.6576989912);(147.1168204,17.14387876);(148.1202283,2.149558164);(148.124645,9.997749856);(149.1280563,1.255051965);(149.1324696,4.835124665);(160.124645,1.711360909);(161.1324696,6.800756681);(162.1358795,0.9308697731);(162.1402942,3.237199616);(163.1481188,2.049809165);(164.1559434,1.094711093);(165.163768,0.9136722664);(188.1559434,2.955946212);(189.163768,6.711839375);(190.167181,1.072990254);(203.1794172,0.7694900078);(204.1872418,3.276799881)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(39.02292522,2.046814611);(41.03857442,3.911349961);(43.05422362,2.057391986);(55.05422362,5.457423005);(56.06204822,1.570096292);(133.1011712,3.733165173);(145.1011712,1.389059076);(146.1089958,5.059824234);(147.1168204,15.58098084);(148.1202283,1.953596677);(148.124645,9.045439644);(149.1324696,4.384641059);(160.124645,1.459099348);(161.1324696,6.267497111);(162.1402942,2.87999217);(163.1481188,1.822496496);(188.1559434,2.700070213);(189.163768,5.694057452);(204.1872418,3.022931769)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(41.03912516,0.1564714663);(53.03912516,0.2648406289);(55.05477522,0.4887194541);(67.05477522,0.2326739698);(69.07042529,0.3483874523);(81.07042529,0.2698375321);(83.08607535,0.7411626849);(93.07042529,0.168721005);(95.08607535,0.7053950127);(97.10172542,0.9823612152);(99.11737548,0.0992279374);(107.0860754,0.5233532057);(109.1017254,1.082148638);(111.1173755,0.2788139244);(121.1017254,0.3903145478);(123.1173755,0.7403785247);(135.1173755,0.4398080225);(137.1330255,0.6628706814);(139.1486756,0.2408446426);(147.1173755,0.9446045804);(149.1330255,2.503133519);(151.1486756,1.60225748);(153.1643257,0.1531101948);(161.1330255,0.846509201);(163.1486756,1.60765648);(165.1643257,1.808012009);(175.1486756,0.3128717218);(177.1643257,0.5724129044);(179.1799757,0.9899593233);(189.1643257,2.517068763);(205.1956258,77.32607328)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(41.03912516,0.5331140865);(51.0234751,0.7510641933);(53.03912516,1.152467208);(55.05477522,1.255143329);(67.05477522,2.01395578);(69.07042529,1.450954872);(81.07042529,2.474510061);(83.08607535,2.990633384);(93.07042529,1.529319391);(95.08607535,2.703938286);(97.10172542,2.352325268);(107.0860754,1.654065968);(109.1017254,3.363352428);(111.1173755,1.195371113);(121.1017254,2.017108162);(123.1173755,2.950809639);(133.1017254,2.02163084);(135.1173755,3.917511904);(137.1330255,3.400112543);(139.1486756,0.726106877);(147.1173755,3.158800682);(149.1330255,5.070494249);(151.1486756,2.585279539);(161.1330255,2.526333559);(163.1486756,4.60605561);(165.1643257,3.5386355);(175.1486756,0.6792786866);(177.1643257,1.111284855);(179.1799757,1.04374079);(189.1643257,3.947862764);(205.1956258,31.27873843)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(41.03912516,3.764822567);(51.0234751,4.50975731);(53.03912516,8.398809229);(55.05477522,3.977733498);(57.07042529,2.778554364);(65.03912516,1.904973566);(67.05477522,3.936084633);(69.07042529,2.081912749);(81.07042529,2.071823046);(83.08607535,3.381574562);(95.08607535,4.150100603);(97.10172542,1.448602783);(107.0860754,3.654333932);(109.1017254,1.651791499);(111.1173755,2.18881193);(121.1017254,2.204847137);(123.1173755,3.556624344);(133.1017254,1.639020945);(135.1173755,3.74884211);(137.1330255,4.379241743);(139.1486756,1.388310061);(147.1173755,2.985408566);(149.1330255,5.249895372);(151.1486756,2.152432069);(161.1330255,3.459505193);(163.1486756,3.747305866);(165.1643257,3.506345318);(175.1486756,1.459856443);(177.1643257,1.989885384);(179.1799757,1.667866048);(189.1643257,6.964927128)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(15.0234751,0.335395797);(25.00782503,0.0152265485);(27.0234751,0.0190129729);(39.0234751,0.0291796211);(53.03912516,0.0154704198);(65.03912516,0.0464858215);(67.05477522,0.0743958987);(69.07042529,0.0179523008);(79.05477522,0.0120691206);(81.07042529,0.1363226819);(93.07042529,0.051035115);(95.08607535,0.0405324913);(107.0860754,0.036977034);(109.1017254,0.0545155514);(111.1173755,0.011721001);(121.1017254,0.1364337827);(123.1173755,0.0192838851);(133.1017254,0.0196151617);(135.1173755,0.1842350302);(137.1330255,0.0553770507);(145.1017254,0.1002071147);(147.1173755,1.156527923);(149.1330255,0.0399341876);(159.1173755,0.2600353359);(161.1330255,1.299089663);(163.1486756,0.9126881101);(173.1330255,0.0279022985);(175.1486756,0.3040007557);(177.1643257,0.2999217685);(187.1486756,3.055554384);(203.1799757,91.23290117)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(39.0234751,0.2066429016);(63.0234751,0.1840331515);(65.03912516,0.3691554677);(67.05477522,0.5964329104);(69.07042529,0.3383299556);(79.05477522,0.3218600013);(81.07042529,0.984029003);(83.08607535,0.1954206242);(91.05477522,0.1802657015);(93.07042529,0.4879913454);(95.08607535,0.344905964);(107.0860754,0.3108537025);(109.1017254,0.4927998849);(111.1173755,0.2123031749);(119.0860754,0.2245692834);(121.1017254,0.9846610038);(123.1173755,0.3908412484);(133.1017254,0.6665403575);(135.1173755,1.333681516);(137.1330255,0.8078228141);(145.1017254,0.409542415);(147.1173755,1.763232199);(149.1330255,0.251636387);(159.1173755,0.70327484);(161.1330255,2.029686699);(163.1486756,2.851368161);(173.1330255,1.081077268);(175.1486756,1.325893066);(177.1643257,1.745833163);(187.1486756,3.446651869);(203.1799757,74.75866392)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(39.0234751,3.554264096);(51.0234751,0.7971290423);(53.03912516,1.706545697);(55.05477522,0.9061129605);(67.05477522,0.9672289444);(79.05477522,0.7872180234);(81.07042529,3.492865555);(91.05477522,0.9100146262);(93.07042529,2.145251552);(95.08607535,3.572919432);(97.10172542,1.005601397);(105.0704253,1.243509517);(107.0860754,3.311731463);(109.1017254,1.907343432);(121.1017254,3.382867708);(133.1017254,1.462016397);(135.1173755,3.000626114);(137.1330255,0.7976255515);(145.1017254,1.63849733);(147.1173755,3.463382872);(149.1330255,3.534440521);(151.1486756,1.825063749);(159.1173755,3.957227277);(161.1330255,5.871911537);(163.1486756,3.854277902);(171.1173755,2.897179656);(173.1330255,4.74103686);(175.1486756,7.630583197);(177.1643257,6.261109256);(187.1486756,16.2611096);(203.1799757,3.113308737)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(203.18052,100.0);(203.18052,100.0);(203.18052,100.0);(203.18052,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(203.18052,100.0);(203.18052,100.0);(203.18052,100.0);(203.18052,100.0)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(161.13357,58.53);(171.11792,36.38);(171.11792,36.38);(171.11792,36.38);(187.14922,43.85);(187.14922,43.85);(187.14922,43.85);(187.14922,43.85);(187.14922,43.85);(187.14922,43.85);(187.14922,43.85);(201.16487,100.0);(201.16487,100.0);(201.16487,100.0);(203.18052,23.96);(203.18052,23.96);(203.18052,23.96);(203.18052,23.96)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(149.13248,21.31);(149.13248,21.31);(205.19508,100.0);(205.19508,100.0);(205.19508,100.0);(205.19508,100.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(55.05423,100.0);(57.06988,63.72);(147.11683,67.69);(147.11683,67.69);(149.13248,92.84);(149.13248,92.84);(163.14813,49.65);(205.19508,75.31);(205.19508,75.31);(205.19508,75.31);(205.19508,75.31)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(41.03858,68.08);(43.05423,87.32);(55.05423,100.0);(57.06988,73.16);(145.10118,49.87);(145.10118,49.87);(147.11683,75.66);(147.11683,75.66);(149.13248,27.66);(149.13248,27.66)

Food Sources

Name	Group
Grape	Fruit, Berries	Publications	Show
Mandarin orange (Clementine, Tangerine)	Fruit, Citrus	Publications	Show
Pepper	Herbs and Spices	Publications	Show

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

	Food Phytochemical		Metabolite	Species	Biofluids	Origin	TMax	CMax	Urinary Excretion	Formula	Monoisotopic mass
	Caryophyllen-beta		14-Hydroxycaryophyllene-5,6-oxide	rabbit	urine (major)	Not Available	Not Available	Not Available	Not Available	C₁₅H₂₄O₂	236.177630013		Publications
	Caryophyllen-beta		Caryophyllene-5,6-oxide-2,12-glycol	rabbit	urine	Not Available	Not Available	Not Available	Not Available	C₁₅H₂₆O₃	254.188194697		Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for Caryophyllen-beta