metabolite

Showing entry for Myrtenic acid

Identification

PhytoHub ID
PHUB001028
Name
Myrtenic acid
Systematic Name
pin-2,3-en-10-oic acid
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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