metabolite

Showing entry for Verbenol (trans-)

Identification

PhytoHub ID
PHUB001026
Name
Verbenol (trans-)
Systematic Name
E-pin-2,3-ene-4-ol
Synonyms
Not Available
CAS Number
Not Available
Average Mass
152.237
Monoisotopic Mass
152.120115135
Chemical Formula
C10H16O
IUPAC Name
4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol
InChI Key
WONIGEXYPVIKFS-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H16O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-9,11H,5H2,1-3H3
SMILES
CC1=CC(O)C2CC1C2(C)C
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
3.51e+00 g/l
LogS (ALOGPS)
-1.64
LogP (ALOGPS)
2.07
Hydrogen Acceptors
1
Hydrogen Donors
1
Rotatable Bond Count
0
Polar Surface Area
20.23
Refractivity
46.160799999999995
Polarizability
18.034253803250834
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-1.229259008687073
pKa (strongest acidic)
18.58834245842004
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
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
["Hydrocarbon derivatives", "Secondary alcohols"]
External Descriptor Annotations
["a monoterpenol", "an insect hormone"]
Substituent Names
["Alcohol", "Aliphatic homopolycyclic compound", "Bicyclic monoterpenoid", "Hydrocarbon derivative", "Organic oxygen compound", "Organooxygen compound", "Pinane monoterpenoid", "Secondary alcohol"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(25.00727602,4.351814208);(27.02292522,1.535671936);(29.03857442,0.8368956237);(39.02292522,2.876674309);(41.00219012,1.270149115);(41.03857442,8.432672581);(43.01783932,1.002142262);(43.05422362,2.2158505);(51.02292522,3.730474577);(53.03857442,2.624953769);(69.03348852,0.8655571957);(81.06987282,1.693141206);(91.05422362,1.570293395);(92.06204822,1.060449982);(93.06987282,4.579970386);(95.08552202,1.750368747);(105.0698728,1.022596914);(107.085522,1.593142055);(109.1011712,1.002605437);(111.0804361,0.8710066947);(119.085522,6.424912267);(133.1011712,1.055827178);(134.1089958,10.03727415);(135.112405,1.144645541);(135.1168204,12.57522076);(136.0882607,2.717500441);(136.1202334,1.435958223);(137.0960853,7.463330259);(151.1117345,1.704404399);(152.1195591,9.468340585);(153.1229785,1.086155295)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(25.00727602,1.427530854);(39.02292522,1.55586873);(41.03857442,3.636908816);(43.05422362,1.367819418);(53.03857442,0.7590277512);(57.01550142,0.7707882944);(59.03115062,1.662282366);(71.03115062,2.728056063);(72.03897522,0.7216158621);(73.01041552,2.037145624);(73.04679982,11.46008666);(74.04796012,0.9805964838);(74.05462442,1.546346119);(75.02606472,5.825547774);(75.06244902,2.45960138);(88.03388932,0.9110875878);(89.04171392,6.113209863);(90.04953852,1.814487805);(91.05736312,3.75006744);(99.02606472,0.9360945912);(115.0573631,0.8800659325);(127.0573631,1.215360972);(134.1089958,2.376964672);(135.1168204,3.309124559);(151.1117345,1.866495412);(152.1195591,1.799737776);(153.1273837,0.920608749);(208.1277845,2.540756312);(209.1356091,8.07918703);(210.1379976,1.522818977);(224.1590829,2.134215091)
Predicted GC-MSGC-MSEiNot AvailableView Spectrum(119.085522,15.92504508);(134.1089958,17.32227333);(135.1168204,25.50911867);(136.1202334,2.912873612);(137.0960853,10.99492946);(152.1195591,8.43768751)
Predicted GC-MSGC-MSEiNot AvailableView Spectrum(119.085522,15.92504508);(134.1089958,17.32227333);(135.1168204,25.50911867);(136.1202334,2.912873612);(137.0960853,10.99492946);(152.1195591,8.43768751)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(119.0860754,0.5095159643);(121.0653399,0.0014066168);(135.1173755,52.61854685);(137.09664,0.3592311648);(153.1279402,46.5112994)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(119.0860754,2.159847193);(121.0653399,0.0117363777);(135.1173755,60.60791973);(137.09664,0.8388065293);(153.1279402,36.38169017)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(119.0860754,46.8151831);(121.0653399,0.9795001126);(135.1173755,48.52120149);(137.09664,2.174487793);(153.1279402,1.509627504)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(15.0234751,0.0050409205);(17.00273965,0.2135715695);(117.0704253,0.1003909864);(119.0496898,0.000457106);(133.1017254,14.67134505);(135.08099,0.1366688046);(151.1122901,84.87252556)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(15.0234751,0.0146302239);(17.00273965,0.4907525351);(117.0704253,0.139132542);(119.0496898,0.0010364848);(133.1017254,28.1110587);(135.08099,0.4266386695);(151.1122901,70.81675084)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(15.0234751,0.1903696057);(17.00273965,1.797992881);(117.0704253,6.557626414);(119.0496898,6.747022437);(133.1017254,10.74817332);(135.08099,27.39758841);(151.1122901,46.56122693)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(151.11284,100.0)
Predicted LC-MS/MSNot AvailableNegativemediumView Spectrum(151.11284,100.0)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(133.10227,16.53);(149.09719,32.68);(151.11284,100.0)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(135.11683,32.01);(153.12739,100.0)
Predicted LC-MS/MSNot AvailablePositivemediumView Spectrum(135.11683,100.0);(153.12739,99.62)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(119.08553,100.0);(119.08553,100.0);(135.11683,50.5)

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 Verbenol (trans-)rabbiturine (major)Not AvailableNot AvailableNot AvailableNot AvailableC10H16O152.120115135 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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