Thujan-3-ol
precursor
Showing entry for Thujan-3-ol
Identification
- PhytoHub ID
- PHUB000093
- Name
- Thujan-3-ol
- Systematic Name
- Not Available
- Synonyms
- (+)-Thujol
- CAS Number
- Not Available
- Average Mass
- 154.253
- Monoisotopic Mass
- 154.1357652
- Chemical Formula
- C10H18O
- IUPAC Name
- 2-methyl-5-(propan-2-yl)bicyclo[3.1.0]hexan-1-ol
- InChI Key
- IKXCCPWTSIENLL-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(9,11)6-9/h7-8,11H,4-6H2,1-3H3
- SMILES
CC(C)C12CC1(O)C(C)CC2
- Structure
Structure for Thujan-3-ol
Calculated Properties
- Solubility (ALOGPS)
- 8.48e-01 g/l
- LogS (ALOGPS)
- -2.26
- LogP (ALOGPS)
- 2.21
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 1
- Polar Surface Area
- 20.23
- Refractivity
- 45.3234
- Polarizability
- 18.549586292863626
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -0.7353815595795278
- pKa (strongest acidic)
- 19.71746328399742
- Number of Rings
- 2
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- Yes
- MDDR-like Rule
- No
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
- Bicyclic monoterpenoids
- Alternative Parent Names
- ["Cyclic alcohols and derivatives", "Hydrocarbon derivatives", "Tertiary alcohols"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Alcohol", "Aliphatic homopolycyclic compound", "Bicyclic monoterpenoid", "Cyclic alcohol", "Cyclopropanol", "Hydrocarbon derivative", "Organic oxygen compound", "Organooxygen compound", "Tertiary alcohol", "Thujane monoterpenoid"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (27.02292522,8.887420152);(28.03074982,1.46016695);(39.99436552,1.470743852);(41.00219012,4.913372656);(41.03857442,7.479994317);(42.04639902,1.679104982);(43.01783932,3.524497675);(43.05422362,9.706317283);(54.04639902,1.523705274);(55.01783932,2.226105525);(55.05422362,9.223222294);(56.06204822,2.04175949);(57.06987282,2.112357825);(67.05422362,2.421850917);(69.06987282,2.131318109);(79.05422362,1.489847796);(81.06987282,2.161935855);(83.04913772,1.48516679);(83.08552202,2.488227131);(97.06478692,3.665179275);(110.0726115,2.101000301);(111.0804361,3.169174709);(112.0882607,2.223412208);(113.0960853,1.879423312);(124.0882607,2.0000487);(125.0960853,2.265764668);(126.1039099,3.01876397);(127.1117345,1.718960022);(137.1324696,1.459650454);(138.1039099,2.858869027);(139.1117345,5.212638481) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (41.03912516,0.0523518617);(43.05477522,0.1636613901);(45.07042529,0.0379842999);(53.03912516,0.0374812427);(55.05477522,1.273916609);(57.07042529,1.193565798);(59.08607535,0.3321503485);(81.07042529,0.1875898658);(83.04968984,0.0147125414);(83.08607535,0.1756866766);(85.06533991,0.0631812238);(85.10172542,0.1909279289);(93.07042529,1.978808001);(95.08607535,1.87659705);(97.06533991,0.1825825373);(97.10172542,0.6949530938);(99.08098997,0.1232752529);(101.09664,0.0710319626);(107.0860754,0.3032586758);(109.1017254,0.3262759666);(111.08099,0.9950489987);(111.1173755,0.7115071576);(113.09664,3.193084107);(115.1122901,0.1189396533);(121.1017254,0.9584497524);(125.09664,0.5850731408);(127.1122901,0.6106085779);(129.1279402,0.7108830327);(137.1330255,42.31226349);(139.1122901,0.453813936);(155.1435902,40.07033583) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (41.03912516,1.281530015);(43.05477522,3.668631811);(45.07042529,0.7857669419);(53.03912516,0.7301579455);(55.01838972,0.1152418153);(55.05477522,7.99762961);(57.03403978,0.66954226);(57.07042529,3.311495457);(59.08607535,2.413956497);(67.05477522,0.1477634058);(69.07042529,0.1003703921);(81.07042529,1.248843948);(83.08607535,1.468249348);(85.10172542,0.7104797267);(93.07042529,3.766118029);(95.08607535,7.814379852);(97.06533991,1.602387275);(97.10172542,3.435250465);(99.08098997,1.32146741);(101.09664,0.3749363903);(107.0860754,0.279628351);(109.1017254,0.1377297276);(111.08099,2.363563111);(111.1173755,0.722246648);(113.09664,7.404715854);(121.1017254,3.258065893);(125.09664,0.0850945157);(127.1122901,0.1544159612);(137.1330255,23.84167177);(139.1122901,0.8329434611);(155.1435902,17.95572612) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (27.0234751,0.3189281589);(41.03912516,3.131944644);(43.05477522,2.13462104);(45.07042529,0.5610131908);(53.03912516,4.216792849);(55.05477522,12.60884005);(57.07042529,10.32874875);(59.08607535,3.032508641);(67.05477522,0.5888607308);(69.07042529,1.135421152);(71.08607535,0.7891387957);(81.03403978,0.2840991999);(81.07042529,4.408611426);(83.08607535,5.038481586);(85.10172542,4.499517331);(93.07042529,2.232215309);(95.08607535,3.084138329);(97.06533991,1.366280628);(97.10172542,2.463077365);(101.09664,0.386808697);(107.0860754,4.922601211);(109.1017254,4.559142324);(111.08099,0.563399217);(111.1173755,5.810049761);(121.1017254,9.862967277);(125.09664,1.141582423);(127.1122901,0.6314191673);(129.1279402,1.039529422);(137.1330255,7.219175058);(139.1122901,1.151787816);(155.1435902,0.4882984521) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (15.0234751,0.0024836888);(17.00273965,0.2099914627);(27.0234751,0.0078382054);(29.03912516,0.0008098798);(39.0234751,0.0023247102);(41.03912516,0.0257380732);(43.05477522,0.0652111559);(53.03912516,0.0185039659);(55.05477522,0.1010003108);(57.07042529,0.0635187716);(67.05477522,0.0007722136);(79.05477522,0.0029546708);(81.07042529,0.0022729594);(91.05477522,0.0450388226);(93.07042529,0.3058541526);(95.04968984,0.0150386967);(95.08607535,0.026215584);(97.06533991,0.0359205714);(99.08098997,0.0080777698);(107.0860754,0.0011993187);(109.0653399,0.0978773039);(111.08099,0.7001766363);(113.09664,0.0054882909);(119.0860754,0.1581999255);(121.0653399,0.0006109312);(123.08099,0.0092923594);(125.09664,0.0643198386);(127.1122901,0.0190730291);(135.1173755,14.28956907);(137.09664,0.7620516108);(153.1279402,82.95257602) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (17.00273965,0.4133361774);(39.0234751,0.0592202835);(41.03912516,0.0330585879);(43.05477522,0.0683306274);(53.03912516,0.0361334283);(55.01838972,0.0243856065);(55.05477522,0.2605976887);(57.07042529,0.0613466733);(69.03403978,0.0229347776);(79.05477522,0.0478650962);(81.07042529,0.0297178949);(83.04968984,0.0364253438);(83.08607535,0.0213669215);(91.05477522,0.2536373874);(93.03403978,0.0478135588);(93.07042529,3.786646928);(95.04968984,0.3370454775);(95.08607535,1.061766295);(97.06533991,0.6595289849);(99.08098997,0.0695581046);(109.0653399,1.184690779);(111.08099,5.633822);(113.09664,0.1024654379);(119.0860754,0.7667483512);(121.0653399,0.0201000563);(123.08099,0.229377394);(125.09664,0.3330371658);(127.1122901,0.2466067199);(135.1173755,21.34963812);(137.09664,7.011308476);(153.1279402,55.79148966) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (17.00273965,0.7280376795);(25.00782503,0.4484184535);(27.0234751,0.619262587);(39.0234751,4.177552664);(41.03912516,1.468379826);(43.05477522,0.505921948);(53.03912516,3.541526808);(55.01838972,1.685846713);(55.05477522,6.624737132);(57.07042529,3.142854437);(65.03912516,0.5692457758);(69.03403978,0.7303627395);(81.03403978,0.384843446);(81.07042529,0.3833342519);(83.04968984,0.7600805847);(91.05477522,0.7466515076);(93.03403978,1.353093673);(93.07042529,5.55997548);(95.04968984,5.569324898);(97.06533991,5.91932043);(99.08098997,0.7193157599);(109.0653399,6.307405458);(111.08099,14.30878848);(119.0860754,2.463996784);(121.0653399,2.198149873);(123.08099,1.180969735);(125.09664,1.588710038);(127.1122901,0.447527458);(135.1173755,3.137970341);(137.09664,10.97630871);(153.1279402,11.75208633) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Cheese | Milk and milk products | 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