metabolite

Showing entry for m-mentha-4,6-dien-8-ol

Identification

PhytoHub ID
PHUB000964
Name
m-mentha-4,6-dien-8-ol
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
152.237
Monoisotopic Mass
152.120115135
Chemical Formula
C10H16O
IUPAC Name
2-(3-methylcyclohexa-1,3-dien-1-yl)propan-2-ol
InChI Key
RVGIOKDRILNWNO-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H16O/c1-8-5-4-6-9(7-8)10(2,3)11/h5,7,11H,4,6H2,1-3H3
SMILES
CC1=CCCC(=C1)C(C)(C)O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.65e+00 g/l
LogS (ALOGPS)
-1.76
LogP (ALOGPS)
2.62
Hydrogen Acceptors
1
Hydrogen Donors
1
Rotatable Bond Count
1
Polar Surface Area
20.23
Refractivity
49.2349
Polarizability
18.354815786827547
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-1.2377164981141016
pKa (strongest acidic)
18.569006634398487
Number of Rings
1
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
CareneTerpenoidsMonoterpenoidsNot 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
Monocyclic monoterpenoids
Alternative Parent Names
["Hydrocarbon derivatives", "Tertiary alcohols"]
External Descriptor Annotations
Not Available
Substituent Names
["Alcohol", "Aliphatic homomonocyclic compound", "Hydrocarbon derivative", "Monocyclic monoterpenoid", "Organic oxygen compound", "Organooxygen compound", "Tertiary alcohol"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(27.02292522,4.20788448);(29.03857442,1.110127546);(39.02292522,3.301487476);(40.03074982,1.294616659);(41.03857442,8.207330986);(43.01783932,2.315040374);(43.05422362,1.217423392);(53.03857442,2.958920402);(57.03348852,3.900572981);(58.04131312,1.697530387);(59.04913772,10.80663702);(65.03857442,3.250284834);(66.04639902,1.534906164);(67.05422362,8.042058377);(79.05422362,1.998807362);(92.06204822,1.766371352);(93.06987282,9.724067373);(94.07769742,2.409129076);(95.08552202,2.466496368);(109.0647869,1.434340751);(111.0804361,1.121832231);(119.085522,3.848368218);(121.0647869,1.731884739);(124.0882607,1.087457359);(125.0960853,1.095515564);(134.1089958,2.763324245);(135.1168204,2.45055504);(136.0882607,2.668722307);(137.0960853,6.799781488);(151.1117345,1.181004844);(152.1195591,1.60752061)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(41.03912516,0.8513648434);(43.05477522,1.599937346);(45.07042529,0.4130260819);(51.0234751,0.1188396316);(53.03912516,0.524226813);(55.05477522,0.0495368061);(59.04968984,0.0631426548);(65.03912516,0.3029567114);(67.05477522,1.816486551);(69.07042529,1.428418915);(71.08607535,0.0626557011);(79.05477522,0.0463590073);(83.08607535,0.2074091858);(85.06533991,0.2307497732);(85.10172542,0.0467215107);(87.08098997,0.1480071464);(91.05477522,0.0648855278);(93.07042529,3.862795059);(95.08607535,6.919166887);(103.1122901,0.0581079098);(107.0860754,0.1749183562);(109.0653399,0.0725083699);(109.1017254,0.1897406151);(111.08099,0.3217452895);(113.09664,0.49512531);(119.0860754,0.9057447541);(125.09664,0.2176250257);(127.1122901,0.1941628053);(135.1173755,41.1810586);(137.09664,1.04067754);(153.1279402,36.39189927)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(41.03912516,2.384303085);(43.05477522,1.875937109);(45.07042529,1.643787776);(51.0234751,1.484500907);(53.03912516,2.51240665);(55.05477522,0.6317049105);(59.04968984,0.2631096914);(65.03912516,0.8019147923);(67.05477522,6.13808227);(69.07042529,4.957074152);(71.08607535,0.1637072883);(79.05477522,0.3393634036);(83.08607535,0.3617252842);(85.06533991,0.4436055348);(85.10172542,0.2592346915);(87.08098997,0.3422047607);(91.05477522,0.7423610954);(93.07042529,9.528834248);(95.08607535,21.79825712);(103.1122901,0.258709471);(107.0860754,0.3688986812);(109.0653399,0.6269923421);(109.1017254,0.566019702);(111.08099,0.9585098119);(113.09664,0.8804791803);(119.0860754,1.493292447);(125.09664,0.2787160653);(127.1122901,0.3142820879);(135.1173755,23.0024835);(137.09664,0.8623981092);(153.1279402,13.71710384)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(27.0234751,0.6485349871);(41.03912516,7.210816964);(43.05477522,6.312556033);(45.07042529,1.241540999);(51.0234751,8.05225023);(53.03912516,8.584890329);(55.05477522,0.5859435842);(65.03912516,11.64919823);(67.05477522,14.85435446);(69.07042529,9.22506319);(71.08607535,1.126793026);(79.05477522,0.5406360874);(83.08607535,1.373908916);(85.06533991,0.2171077212);(85.10172542,0.7488485839);(91.05477522,1.661543707);(93.07042529,4.781755961);(95.04968984,0.2277758746);(95.08607535,5.029101985);(97.06533991,0.1581152056);(103.1122901,0.266983767);(107.0860754,2.203812071);(109.0653399,0.1485548002);(109.1017254,1.781750953);(111.08099,0.6315749735);(113.09664,0.3394967687);(119.0860754,6.249554349);(125.09664,0.1778146084);(135.1173755,2.94803988);(137.09664,0.8486634329);(153.1279402,0.1730183299)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(17.00273965,0.2050682607);(27.0234751,0.0287091019);(39.0234751,0.0283446782);(41.03912516,0.0296511787);(43.05477522,0.0053111509);(49.00782503,0.0052659035);(51.0234751,0.0097350221);(57.03403978,0.040459311);(59.04968984,0.031613015);(63.0234751,0.0030892946);(65.03912516,0.0593841112);(67.05477522,0.1537657063);(77.03912516,0.020859257);(83.04968984,0.080366417);(85.06533991,0.0315681367);(91.05477522,0.140849545);(93.07042529,3.215920727);(99.08098997,0.012419319);(101.09664,0.0077082443);(105.0704253,0.0058156465);(107.0496898,0.0067379375);(107.0860754,0.0571551693);(109.0653399,0.0361621209);(111.08099,0.1162539213);(117.0704253,0.2032630089);(119.0496898,0.002882714);(123.08099,0.2292394836);(125.09664,0.1639789346);(133.1017254,13.92006827);(135.08099,0.8228882973);(151.1122901,80.32546612)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(17.00273965,0.3618427608);(27.0234751,0.0249965319);(39.0234751,0.1181763164);(41.03912516,0.1787638817);(43.05477522,0.0213104721);(49.00782503,0.0309238109);(51.0234751,0.0838337338);(53.03912516,0.0427097322);(57.03403978,0.1520091012);(59.04968984,0.1034012959);(63.0234751,0.016964023);(65.03912516,0.1779069724);(67.05477522,0.5074733696);(77.03912516,0.3210854378);(83.04968984,0.0813851305);(85.06533991,0.1027777304);(91.05477522,1.381049997);(93.07042529,26.84894167);(99.08098997,0.0604009299);(101.09664,0.0205463909);(105.0704253,0.0208540889);(107.0496898,0.0417569733);(107.0860754,0.1289218847);(109.0653399,0.280101974);(111.08099,0.5992206045);(117.0704253,0.2181512913);(123.08099,0.2132997486);(125.09664,0.2250006135);(133.1017254,20.13865979);(135.08099,1.247848259);(151.1122901,46.24968548)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(17.00273965,0.6638066584);(27.0234751,0.619098489);(39.0234751,1.037121673);(41.03912516,1.008457623);(43.05477522,0.94140821);(49.00782503,0.7097519764);(51.0234751,1.960886681);(53.03912516,0.9604650657);(57.03403978,0.8156658879);(59.04968984,0.3575899432);(63.0234751,0.9280300056);(65.03912516,2.58690354);(67.05477522,4.756365318);(77.03912516,10.49557537);(85.06533991,0.4569338613);(91.05477522,4.349919491);(93.07042529,29.52541542);(95.04968984,0.311505503);(99.08098997,0.3913510409);(105.0704253,0.4351574015);(107.0496898,1.26363241);(107.0860754,0.3505560331);(109.0653399,1.336746705);(111.08099,1.60459462);(117.0704253,2.465963153);(119.0496898,1.833206626);(123.08099,1.384447705);(125.09664,0.7413692047);(133.1017254,3.079801981);(135.08099,12.38223433);(151.1122901,10.24603807)

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
CareneGrape wineBeverages, Alcoholic PublicationsShow
CareneMandarin orange (Clementine, Tangerine)Fruit, Citrus PublicationsShow
CarenePepperHerbs and Spices PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Carene m-mentha-4,6-dien-8-olrabbiturine (major)Not AvailableNot AvailableNot AvailableNot AvailableC10H16O152.120115135 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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