PhytoHub: Showing entry for Pinene-alpha

Pinene-alpha

Identification

PhytoHub ID

PHUB000079

Name

Pinene-alpha

Systematic Name

Not Available

Synonyms

2-Pinene
Pinene

CAS Number

Not Available

Average Mass

136.238

Monoisotopic Mass

136.125200515

Chemical Formula

C₁₀H₁₆

IUPAC Name

2,6,6-trimethylbicyclo[3.1.1]hept-2-ene

InChI Key

GRWFGVWFFZKLTI-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3

SMILES

CC1=CCC2CC1C2(C)C

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 1.58e-01 g/l
LogS (ALOGPS): -2.94
LogP (ALOGPS): 3.66
Hydrogen Acceptors: 0
Hydrogen Donors: 0
Rotatable Bond Count: 0
Polar Surface Area: 0.0
Refractivity: 44.7223
Polarizability: 17.217859956732664
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: No
Veber's Rule: Yes
MDDR-like Rule: No

External Links

ChEBI: 36740
PubChem: 6654
Chemistry Dashboard: DTXSID4026501
MetaboLights: MTBLC36740
PeakForestCompound: 000072

Taxonomy as Food Phytochemical

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

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Prenol lipids
Super-class: Lipids and lipid-like molecules
Sub-class: Monoterpenoids
Direct Parent Name: Bicyclic monoterpenoids
Alternative Parent Names: ["Branched unsaturated hydrocarbons", "Cyclic olefins", "Polycyclic hydrocarbons", "Unsaturated aliphatic hydrocarbons"]
External Descriptor Annotations: ["Bicyclic monoterpenoids", "Cyclic monoterpenes", "an α-pinene", "pinene"]
Substituent Names: ["Aliphatic homopolycyclic compound", "Bicyclic monoterpenoid", "Branched unsaturated hydrocarbon", "Cyclic olefin", "Hydrocarbon", "Olefin", "Pinane monoterpenoid", "Polycyclic hydrocarbon", "Unsaturated aliphatic hydrocarbon", "Unsaturated hydrocarbon"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

GC-MS	EI-B	positive	Not Available	View Spectrum	(15.0,1.0);(27.0,20.0);(28.0,1.9);(29.0,0.98);(38.0,1.4);(39.0,26.9);(40.0,4.1);(41.0,2.74);(42.0,1.9);(43.0,9.5);(50.0,2.2);(51.0,0.77);(52.0,3.3);(53.0,11.6);(54.0,1.4);(55.0,0.73);(63.0,2.7);(65.0,8.0);(66.0,2.1);(67.0,0.97);(68.0,4.3);(69.0,1.6);(77.0,29.0);(78.0,0.51);(79.0,23.6);(80.0,10.7);(81.0,4.1);(91.0,3.6);(92.0,32.5);(93.0,99.99);(94.0,9.4);(95.0,0.15);(103.0,1.8);(105.0,10.1);(106.0,2.7);(107.0,0.54);(108.0,1.3);(119.0,2.3);(121.0,12.1);(122.0,0.3);(136.0,11.9);(137.0,1.2)
GC-MS	EI-B	positive	Not Available	View Spectrum	(27.0,7.54);(29.0,3.48);(39.0,12.38);(40.0,1.19);(41.0,11.25);(42.0,1.67);(43.0,4.69);(50.0,1.45);(51.0,4.3);(52.0,2.19);(53.0,6.99);(55.0,5.02);(63.0,1.78);(65.0,5.24);(66.0,2.06);(67.0,6.2);(68.0,2.99);(69.0,1.09);(77.0,25.02);(78.0,4.73);(79.0,20.1);(80.0,7.87);(81.0,3.14);(91.0,28.46);(92.0,32.94);(93.0,99.99);(94.0,8.64);(95.0,1.91);(103.0,1.65);(105.0,8.73);(106.0,2.49);(107.0,5.75);(108.0,1.38);(119.0,1.81);(121.0,13.71);(122.0,1.24);(136.0,8.9);(137.0,1.27)
GC-MS	EI-B	positive	Not Available	View Spectrum	(15.0,1.0);(27.0,20.0);(28.0,1.9);(29.0,0.98);(38.0,1.4);(39.0,26.9);(40.0,4.1);(41.0,2.74);(42.0,1.9);(43.0,9.5);(50.0,2.2);(51.0,0.77);(52.0,3.3);(53.0,11.6);(54.0,1.4);(55.0,0.73);(63.0,2.7);(65.0,8.0);(66.0,2.1);(67.0,0.97);(68.0,4.3);(69.0,1.6);(77.0,29.0);(78.0,0.51);(79.0,23.6);(80.0,10.7);(81.0,4.1);(91.0,3.6);(92.0,32.5);(93.0,99.99);(94.0,9.4);(95.0,0.15);(103.0,1.8);(105.0,10.1);(106.0,2.7);(107.0,0.54);(108.0,1.3);(119.0,2.3);(121.0,12.1);(122.0,0.3);(136.0,11.9);(137.0,1.2)
GC-MS	EI-B	positive	Not Available	View Spectrum	(27.0,7.54);(29.0,3.48);(39.0,12.38);(40.0,1.19);(41.0,11.25);(42.0,1.67);(43.0,4.69);(50.0,1.45);(51.0,4.3);(52.0,2.19);(53.0,6.99);(55.0,5.02);(63.0,1.78);(65.0,5.24);(66.0,2.06);(67.0,6.2);(68.0,2.99);(69.0,1.09);(77.0,25.02);(78.0,4.73);(79.0,20.1);(80.0,7.87);(81.0,3.14);(91.0,28.46);(92.0,32.94);(93.0,99.99);(94.0,8.64);(95.0,1.91);(103.0,1.65);(105.0,8.73);(106.0,2.49);(107.0,5.75);(108.0,1.38);(119.0,1.81);(121.0,13.71);(122.0,1.24);(136.0,8.9);(137.0,1.27)
GC-MS	EI-B	positive	Not Available	View Spectrum	(41.0,6.72);(42.0,1.48);(43.0,18.57);(45.0,1.78);(53.0,1.78);(55.0,9.94);(56.0,2.33);(57.0,3.56);(58.0,2.99);(59.0,3.99);(67.0,11.97);(68.0,9.04);(69.0,11.9);(70.0,4.16);(71.0,2.79);(77.0,8.25);(78.0,1.86);(79.0,19.18);(80.0,11.69);(81.0,7.98);(82.0,8.38);(83.0,6.83);(84.0,4.39);(85.0,1.41);(91.0,12.77);(92.0,40.56);(93.0,99.99);(94.0,15.18);(96.0,2.39);(97.0,3.31);(98.0,1.63);(105.0,4.99);(106.0,1.67);(107.0,8.24);(108.0,3.26);(109.0,12.5);(110.0,2.05);(111.0,0.96);(119.0,4.24);(120.0,0.83);(121.0,13.25);(122.0,1.42);(134.0,1.4);(135.0,1.8);(136.0,7.35);(137.0,3.53)
GC-MS	EI-B	positive	Not Available	View Spectrum	(41.0,6.72);(42.0,1.48);(43.0,18.57);(45.0,1.78);(53.0,1.78);(55.0,9.94);(56.0,2.33);(57.0,3.56);(58.0,2.99);(59.0,3.99);(67.0,11.97);(68.0,9.04);(69.0,11.9);(70.0,4.16);(71.0,2.79);(77.0,8.25);(78.0,1.86);(79.0,19.18);(80.0,11.69);(81.0,7.98);(82.0,8.38);(83.0,6.83);(84.0,4.39);(85.0,1.41);(91.0,12.77);(92.0,40.56);(93.0,99.99);(94.0,15.18);(96.0,2.39);(97.0,3.31);(98.0,1.63);(105.0,4.99);(106.0,1.67);(107.0,8.24);(108.0,3.26);(109.0,12.5);(110.0,2.05);(111.0,0.96);(119.0,4.24);(120.0,0.83);(121.0,13.25);(122.0,1.42);(134.0,1.4);(135.0,1.8);(136.0,7.35);(137.0,3.53)
GC-MS	GC-EI-Q	Positive	Not Available	View Spectrum	(40.1,0.7462686567);(41.1,4.47761194);(43.1,1.492537313);(50.1,0.4975124378);(51.1,1.741293532);(52.1,0.7462686567);(53.1,2.736318408);(55.1,1.492537313);(63.1,0.7462686567);(65.1,1.990049751);(66.1,0.4975124378);(67.1,2.23880597);(68.1,0.9950248756);(77.0,8.208955224);(78.1,1.492537313);(79.1,6.71641791);(80.1,2.487562189);(81.1,0.7462686567);(91.1,11.69154229);(92.1,9.2039801);(93.1,24.87562189);(94.1,2.487562189);(103.1,0.7462686567);(105.1,2.985074627);(106.1,0.7462686567);(107.1,1.492537313);(119.1,0.4975124378);(121.1,2.985074627);(136.1,2.23880597)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(15.02292522,0.3635001355);(16.03074982,0.2480102288);(25.00727602,1.209250454);(27.02292522,1.293304261);(29.03857442,0.5007478348);(39.02292522,2.028291355);(41.03857442,3.168646019);(43.05422362,1.359896684);(51.02292522,0.424533164);(53.03857442,1.830152405);(55.05422362,0.8380733935);(65.03857442,0.4055717808);(67.05422362,0.3529062418);(77.03857442,0.3649097464);(78.04639902,0.3410436357);(79.05422362,2.411970611);(81.06987282,1.390814288);(91.05422362,1.138978637);(93.06987282,3.965404967);(94.07327772,0.3160729888);(95.08552202,1.100081135);(105.0698728,2.634656997);(120.0933466,6.067534668);(121.0967533,0.6221984974);(121.1011712,23.84043129);(122.1045821,2.448306023);(134.1089958,1.102420846);(135.1168204,3.998187914);(136.1202334,0.4565510953);(136.124645,30.31172448);(137.1280618,3.465828228)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(105.0704253,0.0038361417);(121.1017254,0.859502593);(137.1330255,99.13666127)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(105.0704253,0.0442295364);(121.1017254,2.622612838);(137.1330255,97.33315763)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(105.0704253,16.57290013);(121.1017254,45.34417056);(137.1330255,38.08292931)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(15.0234751,0.0056880305);(103.0547752,0.0006845286);(119.0860754,0.180001276);(135.1173755,99.81362616)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(15.0234751,0.018793604);(103.0547752,0.0014588301);(119.0860754,0.5996258528);(135.1173755,99.38012171)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(15.0234751,0.2198212009);(103.0547752,8.559152471);(119.0860754,34.18575737);(135.1173755,57.03526896)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(135.11792,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(135.11792,100.0)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(133.10227,45.7);(135.11792,100.0)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(137.13248,100.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(137.13248,100.0)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(105.06988,50.34);(105.06988,50.34);(121.10118,100.0);(121.10118,100.0);(137.13248,32.72)

Food Sources

Name	Group
Mandarin orange (Clementine, Tangerine)	Fruit, Citrus	Publications	Show
Nutmeg	Herbs and Spices	Publications	Show
Orange juice	Beverages, Non-alcoholic	Publications	Show
Pepper	Herbs and Spices	Publications	Show
Peppermint	Herbs and Spices	Publications	Show
Star anise	Herbs and Spices	Publications	Show
Sweet bay	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
Pinene-alpha	Verbenol (trans-)	rabbit	urine (major)	Not Available	Not Available	Not Available	Not Available	C₁₀H₁₆O	152.120115135	Publications
Pinene-alpha	Myrtenol	rabbit	urine	Not Available	Not Available	Not Available	Not Available	C₁₀H₁₆O	152.120115135	Publications
Pinene-alpha	Myrtenic acid	rabbit	urine	Not Available	Not Available	Not Available	Not Available	C₁₀H₁₄O₂	166.099379691	Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for Pinene-alpha