PhytoHub: Showing entry for Ocimene-beta

Ocimene-beta

Identification

PhytoHub ID

PHUB000071

Name

Ocimene-beta

Systematic Name

Not Available

Synonyms

Allocimene
Ocimene

CAS Number

Not Available

Average Mass

136.238

Monoisotopic Mass

136.125200515

Chemical Formula

C₁₀H₁₆

IUPAC Name

(3E)-3,7-dimethylocta-1,3,7-triene

InChI Key

XJPBRODHZKDRCB-CSKARUKUSA-N

InChI Identifier

InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,8H,1-2,6-7H2,3-4H3/b10-8+

SMILES

CC(=C)CC\C=C(/C)C=C

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 7.71e-02 g/l
LogS (ALOGPS): -3.25
LogP (ALOGPS): 4.25
Hydrogen Acceptors: 0
Hydrogen Donors: 0
Rotatable Bond Count: 4
Polar Surface Area: 0.0
Refractivity: 48.379
Polarizability: 17.70968659233256
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): Not Available
pKa (strongest acidic): Not Available
Number of Rings: 0
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: No
Veber's Rule: Yes
MDDR-like Rule: No

External Links

PubChem: 5320249
KNApSAcK: C00010306
FooDB (Compounds): FDB029667
PeakForestCompound: 000064

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: Acyclic monoterpenoids
Alternative Parent Names: ["Alkatrienes", "Branched unsaturated hydrocarbons", "Unsaturated aliphatic hydrocarbons"]
External Descriptor Annotations: ["Acyclic monoterpenoids"]
Substituent Names: ["Acyclic monoterpenoid", "Acyclic olefin", "Aliphatic acyclic compound", "Alkatriene", "Branched unsaturated hydrocarbon", "Hydrocarbon", "Olefin", "Unsaturated aliphatic hydrocarbon", "Unsaturated hydrocarbon"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(25.00727602,1.606083237);(27.02292522,2.042153646);(39.02292522,4.171961787);(40.03074982,1.398660656);(41.03857442,10.45677723);(42.04639902,1.206594407);(43.05422362,1.439191813);(53.03857442,3.457146858);(54.04639902,2.147483534);(55.05422362,13.47384815);(56.06204822,1.40874006);(57.06987282,1.15603996);(65.03857442,2.571792586);(66.04639902,1.045583092);(67.05422362,3.646328998);(68.06204822,1.366952378);(69.06987282,0.9378285176);(79.05422362,8.889842859);(80.06204822,1.880749688);(81.06987282,15.61519465);(82.07328581,1.0698548);(83.08552202,1.285349324);(93.06987282,1.252272925);(95.08552202,2.153522192);(107.085522,1.113737355);(108.0933466,0.8685073392);(109.1011712,1.837017426);(120.0933466,1.895481162);(121.1011712,4.654713141);(135.1168204,1.925563386);(136.124645,2.025026853)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(27.0234751,0.1106812855);(29.03912516,0.0674828361);(41.03912516,0.2676803152);(43.05477522,0.0983567314);(51.0234751,1.536728034);(53.03912516,3.226583792);(55.05477522,2.4015296);(57.07042529,1.163497318);(59.08607535,0.0693832055);(65.03912516,0.0686583529);(67.05477522,0.816884676);(69.07042529,0.7221520617);(71.08607535,0.0689787924);(77.03912516,0.006837128);(79.05477522,0.5089788982);(81.07042529,3.989403139);(83.08607535,1.742301022);(85.10172542,0.3439745477);(87.11737548,0.0905486833);(91.05477522,0.0191906508);(93.07042529,1.98333314);(95.08607535,2.203706555);(97.10172542,3.511526426);(105.0704253,0.0559683791);(107.0860754,1.347629641);(109.1017254,1.059109395);(111.1173755,1.493902015);(121.1017254,8.363921924);(137.1330255,62.66107146)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(27.0234751,0.542925447);(29.03912516,0.1733668592);(41.03912516,1.538554616);(43.05477522,0.3925091397);(51.0234751,10.17864725);(53.03912516,6.3352139);(55.05477522,3.313049283);(57.07042529,2.942883492);(59.08607535,0.3300264764);(65.03912516,1.023786093);(67.05477522,3.166433416);(69.07042529,2.210320849);(71.08607535,0.3253381809);(77.03912516,0.2415396565);(79.05477522,2.174494727);(81.07042529,13.17302209);(83.08607535,3.176647473);(85.10172542,1.352576792);(87.11737548,0.33602539);(91.05477522,0.9030842741);(93.07042529,2.533102482);(95.08607535,2.242175839);(97.10172542,1.569205449);(105.0704253,0.5848932406);(107.0860754,1.552872988);(109.1017254,0.8432027924);(111.1173755,0.8774427513);(121.1017254,11.14292819);(137.1330255,24.82373085)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(27.0234751,0.7145210597);(29.03912516,0.0360372893);(41.03912516,4.961181721);(43.05477522,0.1733900213);(51.0234751,15.19573144);(53.03912516,23.65124178);(55.05477522,11.81495879);(57.07042529,1.939957651);(59.08607535,0.5807101988);(65.03912516,4.449262519);(67.05477522,9.740812252);(69.07042529,2.79257096);(71.08607535,0.351687259);(77.03912516,0.6131791604);(79.05477522,4.395134372);(81.07042529,8.187828591);(83.08607535,0.7916360932);(85.10172542,0.1495681106);(87.11737548,0.4820448864);(91.05477522,0.5186488615);(93.07042529,1.293765048);(95.08607535,0.8593590469);(97.10172542,0.1869678147);(105.0704253,1.700150479);(107.0860754,0.5637895055);(109.1017254,0.3716275342);(111.1173755,0.353387675);(121.1017254,2.898449158);(137.1330255,0.2324007297)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(15.0234751,0.0113272212);(25.00782503,0.007822503);(27.0234751,0.0091594788);(39.0234751,0.0085626947);(41.03912516,0.0181402946);(49.00782503,0.0054385764);(51.0234751,0.1206582686);(53.03912516,0.2944551098);(55.05477522,0.3973562548);(57.07042529,0.0089694288);(63.0234751,0.0000946579);(65.03912516,0.0060708034);(67.05477522,0.1149226666);(69.07042529,0.0092062306);(77.03912516,0.0058196113);(79.05477522,0.0885213475);(81.07042529,0.1362770916);(83.08607535,0.1207169784);(85.10172542,0.0626753659);(91.05477522,0.0082532481);(93.07042529,0.0854769556);(95.08607535,0.2059825602);(103.0547752,0.0007704364);(105.0704253,0.0087596213);(107.0860754,0.0579130248);(109.1017254,0.3163134366);(119.0860754,1.879873565);(135.1173755,96.01046257)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(15.0234751,0.2793309151);(25.00782503,0.0991990765);(27.0234751,0.0840063763);(39.0234751,0.1342261637);(41.03912516,0.1518820823);(49.00782503,0.0247975658);(51.0234751,0.3021299402);(53.03912516,0.5314181756);(55.05477522,1.530065039);(57.07042529,0.0306687096);(63.0234751,0.0006648252);(65.03912516,0.0405847031);(67.05477522,0.6448114231);(69.07042529,0.032198046);(77.03912516,0.0376229822);(79.05477522,0.5345147545);(81.07042529,0.515595028);(83.08607535,0.4051406595);(85.10172542,0.1033351102);(91.05477522,0.3247951243);(93.07042529,0.4584306648);(95.08607535,0.7561474095);(103.0547752,0.0065766365);(105.0704253,0.2815427087);(107.0860754,0.5729155982);(109.1017254,1.427863943);(119.0860754,2.435197143);(135.1173755,88.2543392)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(15.0234751,0.1804602396);(25.00782503,0.5107468081);(27.0234751,0.2390222143);(39.0234751,2.003401865);(41.03912516,0.924124609);(49.00782503,0.5087191474);(51.0234751,4.473338541);(53.03912516,5.164710036);(55.05477522,10.75381906);(57.07042529,0.7104153893);(63.0234751,0.7535696616);(65.03912516,3.292756039);(67.05477522,6.937252613);(69.07042529,0.957769855);(77.03912516,2.303204194);(79.05477522,5.327631752);(81.07042529,3.30503296);(83.08607535,1.074348576);(85.10172542,0.2517929327);(91.05477522,1.704060435);(93.07042529,3.61109023);(95.08607535,1.349877229);(103.0547752,2.631215257);(105.0704253,0.8356885738);(107.0860754,1.724450207);(109.1017254,3.019336649);(119.0860754,24.50535037);(135.1173755,10.94681455)

Food Sources

Name	Group
Apple	Fruit, Pomes	Publications	Show
Mandarin orange (Clementine, Tangerine)	Fruit, Citrus	Publications	Show
Sweet basil	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 Ocimene-beta