PhytoHub: Showing entry for Phellandrene-alpha

Phellandrene-alpha

Identification

PhytoHub ID

PHUB000077

Name

Phellandrene-alpha

Systematic Name

Not Available

Synonyms

p-Mentha-1,5-diene

CAS Number

Not Available

Average Mass

136.238

Monoisotopic Mass

136.125200515

Chemical Formula

C₁₀H₁₆

IUPAC Name

2-methyl-5-(propan-2-yl)cyclohexa-1,3-diene

InChI Key

OGLDWXZKYODSOB-UHFFFAOYSA-N

InChI Identifier

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

SMILES

CC(C)C1CC=C(C)C=C1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 1.33e-01 g/l
LogS (ALOGPS): -3.01
LogP (ALOGPS): 4.29
Hydrogen Acceptors: 0
Hydrogen Donors: 0
Rotatable Bond Count: 1
Polar Surface Area: 0.0
Refractivity: 47.819399999999995
Polarizability: 17.129949625928795
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): Not Available
pKa (strongest acidic): Not Available
Number of Rings: 1
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: No
Veber's Rule: Yes
MDDR-like Rule: No

External Links

ChEBI: 50035
PubChem: 7460
Chemistry Dashboard: DTXSID4047593
MetaboLights: MTBLC50035
PeakForestCompound: 000070

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: Menthane monoterpenoids
Alternative Parent Names: ["Branched unsaturated hydrocarbons", "Cyclic olefins", "Monocyclic monoterpenoids", "Unsaturated aliphatic hydrocarbons"]
External Descriptor Annotations: ["a sesquiterpenoid", "phellandrene"]
Substituent Names: ["Aliphatic homomonocyclic compound", "Branched unsaturated hydrocarbon", "Cyclic olefin", "Hydrocarbon", "Monocyclic monoterpenoid", "Olefin", "P-menthane monoterpenoid", "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	(27.0,7.88);(28.0,1.14);(29.0,1.73);(39.0,9.84);(41.0,9.22);(43.0,3.82);(50.0,1.24);(51.0,4.03);(52.0,1.76);(53.0,2.94);(55.0,1.09);(63.0,2.02);(65.0,6.21);(77.0,33.21);(78.0,5.42);(79.0,4.3);(80.0,1.57);(91.0,37.85);(92.0,28.21);(93.0,99.99);(94.0,8.6);(105.0,1.96);(121.0,1.48);(136.0,17.89);(137.0,1.62)
GC-MS	EI-B	positive	Not Available	View Spectrum	(41.0,1.03);(43.0,1.95);(77.0,15.53);(78.0,1.61);(79.0,2.95);(80.0,1.54);(91.0,23.83);(92.0,30.22);(93.0,99.99);(94.0,8.22);(105.0,1.2);(121.0,2.47);(136.0,31.62);(137.0,3.4)
GC-MS	EI-B	positive	Not Available	View Spectrum	(27.0,7.88);(28.0,1.14);(29.0,1.73);(39.0,9.84);(41.0,9.22);(43.0,3.82);(50.0,1.24);(51.0,4.03);(52.0,1.76);(53.0,2.94);(55.0,1.09);(63.0,2.02);(65.0,6.21);(77.0,33.21);(78.0,5.42);(79.0,4.3);(80.0,1.57);(91.0,37.85);(92.0,28.21);(93.0,99.99);(94.0,8.6);(105.0,1.96);(121.0,1.48);(136.0,17.89);(137.0,1.62)
GC-MS	EI-B	positive	Not Available	View Spectrum	(41.0,1.03);(43.0,1.95);(77.0,15.53);(78.0,1.61);(79.0,2.95);(80.0,1.54);(91.0,23.83);(92.0,30.22);(93.0,99.99);(94.0,8.22);(105.0,1.2);(121.0,2.47);(136.0,31.62);(137.0,3.4)
GC-MS	GC-EI-Q	Positive	Not Available	View Spectrum	(40.1,0.5952380952);(41.1,2.678571429);(43.1,1.19047619);(50.1,0.5952380952);(51.1,1.785714286);(52.1,0.5952380952);(53.1,1.19047619);(63.0,0.8928571429);(65.1,2.678571429);(67.1,0.5952380952);(77.1,11.9047619);(78.1,2.083333333);(79.1,2.678571429);(80.1,0.8928571429);(91.1,18.75);(92.1,9.523809524);(93.1,29.76190476);(94.1,2.380952381);(103.1,0.5952380952);(105.1,0.8928571429);(121.1,0.5952380952);(136.1,6.547619048);(137.1,0.5952380952)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(25.00727602,0.8528476778);(27.02292522,1.615496683);(39.02292522,0.981209089);(41.03857442,5.275401136);(42.04639902,1.958617583);(43.05422362,13.68209555);(44.06204822,0.9292380477);(45.06987282,0.720948509);(53.03857442,1.26282365);(55.05422362,0.8348075098);(57.06987282,0.8336584483);(65.03857442,1.020478561);(66.04639902,0.6712707126);(69.06987282,1.132751028);(79.05422362,2.701323349);(80.06204822,0.8302517772);(81.06987282,2.100136012);(92.06204822,3.943362443);(93.06987282,34.16426621);(94.07327772,2.723152319);(94.07769742,1.984955978);(95.08552202,1.756100671);(96.09334662,0.7577359649);(97.10117122,0.6034337353);(108.0933466,0.8116714278);(109.1011712,0.8788673744);(120.0933466,2.420768714);(121.1011712,7.681289289);(122.1045821,0.7888341703);(135.1168204,1.177115479);(136.124645,2.905090905)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(27.02292522,1.267116466);(39.02292522,1.426404077);(41.03857442,4.798760649);(42.04639902,1.690442098);(43.05422362,12.149468);(51.02292522,0.9303061594);(53.03857442,1.614929178);(55.05422362,1.415655535);(79.05422362,1.776060579);(81.06987282,1.805423679);(83.08552202,1.261371075);(92.06204822,3.475393476);(93.06987282,29.41990536);(94.07327772,2.344990611);(94.07769742,1.851723969);(95.08552202,1.670716225);(120.0933466,2.03488712);(121.1011712,6.398521127);(135.1168204,1.016305799);(136.124645,2.454477229)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(27.02292522,1.267116466);(39.02292522,1.426404077);(41.03857442,4.798760649);(42.04639902,1.690442098);(43.05422362,12.149468);(51.02292522,0.9303061594);(53.03857442,1.614929178);(55.05422362,1.415655535);(79.05422362,1.776060579);(81.06987282,1.805423679);(83.08552202,1.261371075);(92.06204822,3.475393476);(93.06987282,29.41990536);(94.07327772,2.344990611);(94.07769742,1.851723969);(95.08552202,1.670716225);(120.0933466,2.03488712);(121.1011712,6.398521127);(135.1168204,1.016305799);(136.124645,2.454477229)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(41.03912516,0.1463617314);(43.05477522,0.1301897633);(45.07042529,0.0707071819);(51.0234751,0.1549977451);(53.03912516,0.701120684);(55.05477522,1.406377497);(57.07042529,0.6676098235);(59.08607535,0.1671762769);(65.03912516,0.0249002194);(67.05477522,0.9405329693);(69.07042529,0.6508042183);(71.08607535,0.9208887118);(77.03912516,0.0000883079);(79.05477522,0.4747260377);(81.07042529,1.196648885);(83.08607535,1.328310399);(85.10172542,0.1010371938);(87.11737548,0.1034466352);(93.07042529,2.633735679);(95.08607535,6.122251294);(97.10172542,0.8886731147);(105.0704253,0.0005456219);(107.0860754,0.4134089027);(109.1017254,0.891909262);(111.1173755,2.144289863);(121.1017254,1.248609948);(137.1330255,76.47065203)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(41.03912516,0.9591996057);(43.05477522,1.448835643);(45.07042529,0.3340059203);(51.0234751,2.070670957);(53.03912516,3.3242957);(55.05477522,3.638376425);(57.07042529,5.57681391);(59.08607535,0.6579682467);(65.03912516,0.2272907335);(67.05477522,2.679365886);(69.07042529,2.687807093);(71.08607535,2.549143958);(77.03912516,0.0445250234);(79.05477522,4.867505736);(81.07042529,7.534697588);(83.08607535,3.120005619);(85.10172542,0.2589409242);(87.11737548,0.5961115985);(93.07042529,5.112788572);(95.08607535,8.234887698);(97.10172542,2.476175956);(105.0704253,0.0110383263);(107.0860754,0.8544005091);(109.1017254,1.202805491);(111.1173755,2.898321065);(121.1017254,2.175459099);(137.1330255,34.45856272)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(41.03912516,2.995928297);(43.05477522,0.8688723133);(45.07042529,0.054472584);(51.0234751,8.451028043);(53.03912516,15.72508113);(55.05477522,9.958191346);(57.07042529,7.362382533);(59.08607535,1.625285773);(65.03912516,3.038639385);(67.05477522,5.37059965);(69.07042529,6.901074155);(71.08607535,3.413484097);(77.03912516,0.1733260386);(79.05477522,4.275185365);(81.07042529,6.653214089);(83.08607535,2.278759669);(85.10172542,0.3572538342);(87.11737548,1.214047831);(93.07042529,2.324465529);(95.08607535,2.959992596);(97.10172542,1.421573409);(105.0704253,0.7242556132);(107.0860754,1.676982928);(109.1017254,1.917571415);(111.1173755,2.048769683);(121.1017254,5.799826854);(137.1330255,0.4097358428)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(25.00782503,0.1147710529);(39.0234751,0.0005498474);(41.03912516,0.0027999277);(43.05477522,0.0055561548);(49.00782503,0.0059040594);(51.0234751,0.0107693435);(53.03912516,0.0847334683);(55.05477522,0.1226709911);(57.07042529,0.0403296419);(63.0234751,0.0000246105);(65.03912516,0.1956520063);(67.05477522,0.0150922193);(69.07042529,0.1957202899);(77.03912516,0.0174599575);(79.05477522,0.1194510293);(81.07042529,0.0846356729);(83.08607535,0.0143559362);(85.10172542,0.008910236);(91.05477522,0.0327208797);(93.07042529,0.1948664696);(95.08607535,0.1385421693);(103.0547752,0.0006799716);(105.0704253,0.0236384109);(107.0860754,0.1034121685);(109.1017254,0.3536101692);(119.0860754,0.4729835488);(135.1173755,97.64015977)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(25.00782503,0.0346832554);(39.0234751,0.002682406);(41.03912516,0.0346989314);(43.05477522,0.053158977);(49.00782503,0.0348068809);(51.0234751,0.1182942691);(53.03912516,0.2209835961);(55.05477522,0.5186720481);(57.07042529,0.1038572984);(63.0234751,0.0003229209);(65.03912516,0.4129635609);(67.05477522,0.0806502937);(69.07042529,0.4197575195);(77.03912516,0.1557829504);(79.05477522,0.54420355);(81.07042529,0.220201164);(83.08607535,0.0987994093);(85.10172542,0.0336082787);(91.05477522,0.5322706709);(93.07042529,2.047371497);(95.08607535,1.032583694);(103.0547752,0.001690211);(105.0704253,0.1278088688);(107.0860754,0.1403077496);(109.1017254,0.7413616789);(119.0860754,0.9549695387);(135.1173755,91.33350878)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(25.00782503,0.5053423195);(39.0234751,0.3937892107);(41.03912516,0.4934281226);(43.05477522,0.4009113017);(49.00782503,0.7906568352);(51.0234751,1.463676602);(53.03912516,2.455318199);(55.05477522,3.124660273);(57.07042529,0.6371728061);(63.0234751,0.1862312295);(65.03912516,2.545959645);(67.05477522,1.074901426);(69.07042529,2.401476779);(77.03912516,3.49642011);(79.05477522,5.004738351);(81.07042529,1.732641743);(83.08607535,0.6510711307);(85.10172542,0.2790832432);(91.05477522,3.16215351);(93.07042529,10.03827004);(95.08607535,4.123715432);(103.0547752,4.551298655);(105.0704253,1.737227129);(107.0860754,2.088139391);(109.1017254,3.320364334);(119.0860754,20.56092986);(135.1173755,22.78042232)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(43.05423,42.16);(79.05423,26.33);(79.05423,26.33);(79.05423,26.33);(81.06988,38.81);(81.06988,38.81);(81.06988,38.81);(81.06988,38.81);(81.06988,38.81);(93.06988,18.17);(93.06988,18.17);(93.06988,18.17);(93.06988,18.17);(95.08553,53.95);(95.08553,53.95);(95.08553,53.95);(95.08553,53.95);(97.10118,21.39);(97.10118,21.39);(97.10118,21.39);(97.10118,21.39);(97.10118,21.39);(135.11683,28.74);(135.11683,28.74);(135.11683,28.74);(137.13248,100.0);(137.13248,100.0);(137.13248,100.0);(137.13248,100.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(41.03858,25.77);(43.05423,61.11);(53.03858,22.89);(55.05423,66.1);(55.05423,66.1);(67.05423,34.08);(67.05423,34.08);(69.06988,21.55);(69.06988,21.55);(71.08553,27.28);(79.05423,95.87);(79.05423,95.87);(79.05423,95.87);(81.06988,58.66);(81.06988,58.66);(81.06988,58.66);(81.06988,58.66);(81.06988,58.66);(83.08553,19.64);(93.06988,100.0);(93.06988,100.0);(93.06988,100.0);(93.06988,100.0);(95.08553,41.9);(95.08553,41.9);(95.08553,41.9);(95.08553,41.9);(135.11683,26.91);(135.11683,26.91);(135.11683,26.91);(137.13248,19.47);(137.13248,19.47);(137.13248,19.47);(137.13248,19.47)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(41.03858,60.39);(43.05423,39.58);(53.03858,100.0);(55.05423,36.85);(55.05423,36.85);(65.03858,30.28);(65.03858,30.28);(67.05423,75.66);(67.05423,75.66);(77.03858,59.72);(77.03858,59.72);(79.05423,83.8);(79.05423,83.8);(79.05423,83.8);(93.06988,40.86);(93.06988,40.86);(93.06988,40.86);(93.06988,40.86);(121.10118,39.42);(121.10118,39.42);(121.10118,39.42);(121.10118,39.42);(121.10118,39.42);(121.10118,39.42);(121.10118,39.42);(121.10118,39.42)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(135.11792,100.0);(135.11792,100.0);(135.11792,100.0);(135.11792,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(135.11792,100.0);(135.11792,100.0);(135.11792,100.0);(135.11792,100.0)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(51.02402,48.81);(67.05532,38.02);(67.05532,38.02);(77.03967,27.26);(77.03967,27.26);(91.05532,100.0);(91.05532,100.0);(91.05532,100.0);(91.05532,100.0);(93.07097,20.94);(93.07097,20.94);(93.07097,20.94);(93.07097,20.94);(117.07097,27.23);(117.07097,27.23);(119.08662,29.1);(119.08662,29.1);(119.08662,29.1);(119.08662,29.1);(119.08662,29.1);(119.08662,29.1);(135.11792,44.86);(135.11792,44.86);(135.11792,44.86);(135.11792,44.86)

Food Sources

Name	Group
Dill	Herbs and Spices	Publications	Show
Peppermint	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

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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Showing entry for Phellandrene-alpha