metabolite

Showing entry for Myrtenic acid

Identification

PhytoHub ID
PHUB001028
Name
Myrtenic acid
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
166.22
Monoisotopic Mass
166.099379691
Chemical Formula
C10H14O2
IUPAC Name
6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carboxylic acid
InChI Key
XPHVDOXZJRTIMV-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H14O2/c1-10(2)6-3-4-7(9(11)12)8(10)5-6/h4,6,8H,3,5H2,1-2H3,(H,11,12)
SMILES
CC1(C)C2CC1C(=CC2)C(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.08e+00 g/l
LogS (ALOGPS)
-1.90
LogP (ALOGPS)
2.49
Hydrogen Acceptors
2
Hydrogen Donors
1
Rotatable Bond Count
1
Polar Surface Area
37.3
Refractivity
46.4395
Polarizability
18.244396219629984
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
Not Available
pKa (strongest acidic)
4.6498950807843205
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Metabolite

Family
Terpenoid metabolites
Class
Monoterpenoid metabolites
Sub-class
Not Available

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
Pinene-alphaTerpenoidsMonoterpenoidsNot AvailableShow Food Phytochemical

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
["Carbonyl compounds", "Carboxylic acids", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides"]
External Descriptor Annotations
["Bicyclic monoterpenoids", "Cyclic monoterpenes", "monoterpenoid"]
Substituent Names
["Aliphatic homopolycyclic compound", "Bicyclic monoterpenoid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Hydrocarbon derivative", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Pinane monoterpenoid"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(25.00727602,2.786472869);(26.01510062,0.8293535819);(27.02292522,1.94637288);(39.02292522,3.835339877);(40.03074982,1.083604907);(41.03857442,5.511539939);(43.05422362,2.143005404);(43.98927962,0.9511144222);(44.99710422,2.896485258);(46.00492882,0.7864509511);(79.05422362,2.857913778);(81.06987282,2.998951977);(93.06987282,1.422387887);(95.08552202,1.736395754);(105.0698728,2.439679993);(107.085522,1.783145421);(118.0776974,1.366498517);(119.085522,3.210769456);(120.0933466,6.511145609);(121.1011712,9.306049374);(122.1045821,0.9556897886);(122.1089958,3.689295422);(123.0440518,1.827362014);(133.0647869,0.8111039549);(148.0882607,3.621953037);(149.0960853,4.90461782);(150.0675256,2.254256706);(151.0753502,5.651909296);(165.0909994,2.28676535);(166.098824,15.78268551);(167.1022385,1.811683243)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(103.0547752,0.0082555184);(105.0704253,0.1022636428);(107.0860754,0.0136484088);(119.0860754,2.349415219);(121.1017254,19.72978752);(123.1173755,2.828111039);(133.0653399,0.0637664837);(149.09664,19.0245948);(151.0759046,0.2127177655);(167.1072047,55.6674396)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(103.0547752,0.0979354824);(105.0704253,0.7038096108);(107.0860754,0.0865629205);(119.0860754,3.787848784);(121.1017254,39.84572897);(123.1173755,6.851993999);(133.0653399,0.4786865817);(149.09664,27.45244807);(151.0759046,0.247960631);(167.1072047,20.44702495)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(103.0547752,2.713574784);(105.0704253,19.41450998);(107.0860754,3.106119594);(119.0860754,15.62023393);(121.1017254,37.07089565);(123.1173755,10.24345866);(133.0653399,1.90702775);(149.09664,8.27664654);(151.0759046,0.5026678693);(167.1072047,1.144865242)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(29.00273965,0.0016155198);(44.99765427,0.1358816862);(47.01330434,0.0230510564);(101.0391252,0.0001508189);(103.0547752,0.0038594409);(105.0704253,0.1517565992);(117.0704253,0.2068032342);(119.0860754,0.6374255107);(121.1017254,28.15695239);(131.0496898,0.0005816496);(133.0289544,0.0001557003);(147.08099,1.576126664);(149.0602545,0.0618103905);(165.0915547,69.04382934)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(29.00273965,0.0050749567);(44.99765427,0.4022092267);(47.01330434,0.0518172088);(101.0391252,0.000958203);(103.0547752,0.0148728721);(105.0704253,0.62452712);(117.0704253,0.827584747);(119.0860754,2.854523566);(121.1017254,57.25845475);(131.0496898,0.0025176173);(133.0289544,0.0001544302);(147.08099,1.953288191);(149.0602545,0.1017424493);(165.0915547,35.90227466)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(29.00273965,0.3669957782);(44.99765427,7.160544633);(47.01330434,0.4610956798);(101.0391252,0.5866615161);(103.0547752,2.040570744);(105.0704253,17.76331104);(117.0704253,6.4435158);(119.0860754,6.054476046);(121.1017254,42.64646695);(131.0496898,0.8196158948);(133.0289544,0.3680874213);(147.08099,6.97915231);(149.0602545,1.995931657);(165.0915547,6.313574538)

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
Pinene-alphaMandarin orange (Clementine, Tangerine)Fruit, Citrus PublicationsShow
Pinene-alphaNutmegHerbs and Spices PublicationsShow
Pinene-alphaOrange juiceBeverages, Non-alcoholic PublicationsShow
Pinene-alphaPepperHerbs and Spices PublicationsShow
Pinene-alphaPeppermintHerbs and Spices PublicationsShow
Pinene-alphaStar aniseHerbs and Spices PublicationsShow
Pinene-alphaSweet bayHerbs and Spices PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Pinene-alpha Myrtenic acidrabbiturineNot AvailableNot AvailableNot AvailableNot AvailableC10H14O2166.099379691 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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