4-thujanol (cis)
precursor
Showing entry for 4-thujanol (cis)
Identification
- PhytoHub ID
- PHUB000084
- Name
- 4-thujanol (cis)
- Systematic Name
- Z-thujan-4-ol
- Synonyms
- Sabinene-hydrate (cis)
- CAS Number
- Not Available
- Average Mass
- 154.253
- Monoisotopic Mass
- 154.1357652
- Chemical Formula
- C10H18O
- IUPAC Name
- (1R,2S,5S)-2-methyl-5-(propan-2-yl)bicyclo[3.1.0]hexan-2-ol
- InChI Key
- KXSDPILWMGFJMM-GUBZILKMSA-N
- InChI Identifier
InChI=1S/C10H18O/c1-7(2)10-5-4-9(3,11)8(10)6-10/h7-8,11H,4-6H2,1-3H3/t8-,9-,10-/m0/s1
- SMILES
CC(C)[C@]12C[C@H]1[C@@](C)(O)CC2
- Structure
Structure for 4-thujanol (cis)
Calculated Properties
- Solubility (ALOGPS)
- 8.10e-01 g/l
- LogS (ALOGPS)
- -2.28
- LogP (ALOGPS)
- 2.12
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 1
- Polar Surface Area
- 20.23
- Refractivity
- 45.554399999999994
- Polarizability
- 18.640977270844665
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -0.9918331508592839
- pKa (strongest acidic)
- 19.131154204711283
- 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
- acyclic
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", "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 | (25.00727602,1.23716625);(27.02292522,3.152762352);(41.03857442,2.399127502);(43.01783932,4.325575887);(43.05422362,8.989053692);(45.03348852,1.47855533);(55.05422362,3.322839014);(57.03348852,3.349825785);(65.03857442,1.657884621);(67.05422362,4.718717712);(69.06987282,1.727969113);(71.04913772,2.858810444);(81.03348852,1.66753759);(81.06987282,7.299025303);(82.07769742,1.702019602);(95.08552202,8.270987073);(96.09334662,1.401777173);(97.10117122,2.79848472);(109.0647869,1.52716294);(109.1011712,2.916847644);(110.1089958,1.648204289);(111.0804361,9.881758574);(111.1168204,2.544225292);(112.0882607,1.527554459);(112.124645,1.384476115);(125.0960853,2.324662036);(126.1039099,1.404718303);(136.124645,1.274569523);(137.1324696,1.851812565);(138.1039099,2.994668062);(139.1117345,6.361221033) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (41.03912516,0.0313349016);(43.05477522,0.1054369748);(45.07042529,0.045629641);(53.03912516,0.1458012469);(55.05477522,0.1507325315);(57.07042529,0.1263600463);(59.04968984,0.0409035305);(59.08607535,0.0441197118);(61.06533991,0.028875687);(71.04968984,0.0934855612);(73.06533991,0.1054698707);(75.08098997,0.0560382601);(81.07042529,0.2721202155);(83.08607535,0.3921613756);(85.10172542,0.1527656565);(93.07042529,1.991058199);(95.08607535,2.132039879);(97.10172542,0.6160961557);(107.0860754,0.1004342703);(109.1017254,0.2803985937);(111.08099,1.130159463);(111.1173755,0.3365360904);(113.09664,2.727686252);(113.1330255,0.1328214858);(121.1017254,1.413837622);(125.09664,0.1403882691);(127.1122901,0.1873791425);(129.1279402,0.1226352838);(137.1330255,44.29282487);(139.1122901,1.203208641);(155.1435902,41.40126057) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (39.0234751,0.2147812925);(41.03912516,0.3795883011);(43.05477522,1.37765672);(45.07042529,0.2576925255);(53.03912516,1.408283359);(55.05477522,0.7232571875);(57.07042529,0.749625897);(59.04968984,0.2473796315);(59.08607535,0.2569501114);(67.05477522,0.1034633011);(69.07042529,0.4928447617);(71.04968984,0.1944687934);(73.06533991,0.294193379);(79.05477522,0.4022060875);(81.07042529,2.867548146);(83.08607535,1.709876466);(85.10172542,0.8827517385);(93.07042529,3.627272317);(95.04968984,0.0809800655);(95.08607535,7.817250454);(97.10172542,4.43808935);(107.0860754,0.6390606836);(109.1017254,2.133137526);(111.08099,2.207584339);(111.1173755,1.398485004);(113.09664,2.631706875);(113.1330255,2.843591775);(121.1017254,2.249024977);(137.1330255,32.93791386);(139.1122901,1.0311476);(155.1435902,23.40218747) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (39.0234751,0.7217784444);(41.03912516,1.107032837);(43.05477522,0.7460158711);(53.03912516,6.047754721);(55.05477522,3.280333435);(57.07042529,4.450909201);(59.08607535,1.195898182);(61.06533991,0.2020558122);(65.03912516,0.7968449546);(67.05477522,2.205403258);(69.07042529,1.559380405);(71.04968984,0.2685670367);(71.08607535,0.6024140473);(79.05477522,5.513867424);(81.07042529,8.164732131);(83.08607535,4.479882815);(85.10172542,3.063149027);(93.07042529,1.981463439);(95.04968984,0.2644509925);(95.08607535,6.627525783);(97.10172542,3.248454696);(107.0860754,2.735707701);(109.1017254,5.070134154);(111.1173755,4.639283289);(113.1330255,0.4938450525);(121.1017254,17.8618035);(123.08099,0.636688889);(125.09664,0.2132353525);(137.1330255,8.931599923);(139.1122901,2.30431245);(155.1435902,0.5854751706) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (15.0234751,0.0106177702);(17.00273965,0.211086594);(27.0234751,0.0326178889);(41.03912516,0.003019851);(43.05477522,0.0049476937);(53.03912516,0.0014191755);(57.03403978,0.0440605059);(59.04968984,0.0081725188);(69.03403978,0.0028663873);(71.04968984,0.0398737758);(73.06533991,0.00495471);(79.05477522,0.0032817642);(81.07042529,0.0484647614);(83.08607535,0.0201939507);(91.05477522,0.0111984355);(93.07042529,0.0644191146);(95.04968984,0.0015175503);(95.08607535,0.0749773955);(107.0860754,0.0316092203);(109.0653399,0.0208164973);(109.1017254,0.1130083385);(111.08099,0.1155278935);(111.1173755,0.1300461535);(119.0860754,0.2329833403);(121.0653399,0.0017771748);(123.08099,0.0066219965);(125.09664,0.0710871042);(127.1122901,0.0131367724);(135.1173755,14.40268805);(137.09664,0.7347206411);(153.1279402,83.53828697) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (15.0234751,0.1843145686);(17.00273965,0.4612768495);(27.0234751,0.0252799914);(41.03912516,0.0573717899);(43.05477522,0.0414293064);(53.03912516,0.0290361979);(57.03403978,0.1143003105);(59.04968984,0.0340649494);(69.03403978,0.0604951796);(71.04968984,0.2215534484);(73.06533991,0.0252109383);(79.05477522,0.0630265412);(81.07042529,0.3767632819);(83.08607535,0.1105126124);(91.05477522,0.1121779305);(93.07042529,0.9342914812);(95.04968984,0.0200423673);(95.08607535,1.097487669);(105.0704253,0.0275428446);(107.0860754,0.0977070827);(109.0653399,0.2851935987);(109.1017254,0.1951447346);(111.08099,0.8452547107);(111.1173755,0.3815936009);(119.0860754,0.5221272317);(123.08099,0.1039686535);(125.09664,0.1951371639);(127.1122901,0.0897847549);(135.1173755,25.12732417);(137.09664,3.15991106);(153.1279402,65.00067498) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (17.00273965,0.8542355981);(39.0234751,0.4116917779);(41.03912516,0.4317450916);(53.03912516,0.9600379315);(55.01838972,0.5279351214);(57.03403978,3.020775066);(67.05477522,1.36693042);(69.03403978,0.8607044929);(71.04968984,1.74498971);(79.05477522,2.906957927);(81.07042529,4.12004658);(83.08607535,1.88778965);(91.05477522,0.9085807731);(93.03403978,0.4031961378);(93.07042529,6.273784515);(95.04968984,1.635359803);(95.08607535,4.704315756);(97.06533991,0.5267039591);(105.0704253,0.4898337049);(107.0860754,6.554297583);(109.0653399,1.829779472);(109.1017254,6.585209942);(111.08099,4.140074147);(111.1173755,2.356567298);(119.0860754,3.174697179);(121.0653399,3.042352941);(123.08099,0.9289631634);(125.09664,1.141042487);(135.1173755,4.005338956);(137.09664,17.108537);(153.1279402,15.09752581) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (43.05423,49.0);(83.08553,31.78);(83.08553,31.78);(93.06988,32.94);(93.06988,32.94);(93.06988,32.94);(95.08553,65.71);(95.08553,65.71);(95.08553,65.71);(97.10118,78.18);(97.10118,78.18);(109.10118,37.04);(109.10118,37.04);(109.10118,37.04);(109.10118,37.04);(111.08044,42.79);(111.08044,42.79);(111.08044,42.79);(111.08044,42.79);(111.08044,42.79);(111.08044,42.79);(111.08044,42.79);(113.09609,22.53);(113.09609,22.53);(113.09609,22.53);(113.09609,22.53);(113.09609,22.53);(113.09609,22.53);(113.09609,22.53);(137.13248,58.84);(137.13248,58.84);(137.13248,58.84);(137.13248,58.84);(137.13248,58.84);(137.13248,58.84);(137.13248,58.84);(155.14304,100.0);(155.14304,100.0);(155.14304,100.0);(155.14304,100.0);(155.14304,100.0);(155.14304,100.0);(155.14304,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (43.05423,100.0);(55.05423,18.58);(55.05423,18.58);(57.06988,11.61);(57.06988,11.61);(67.05423,14.08);(67.05423,14.08);(81.06988,28.09);(81.06988,28.09);(81.06988,28.09);(83.08553,27.63);(83.08553,27.63);(93.06988,38.18);(93.06988,38.18);(93.06988,38.18);(95.08553,64.74);(95.08553,64.74);(95.08553,64.74);(109.10118,10.64);(109.10118,10.64);(109.10118,10.64);(109.10118,10.64);(111.08044,35.53);(111.08044,35.53);(111.08044,35.53);(111.08044,35.53);(111.08044,35.53);(111.08044,35.53);(111.08044,35.53);(121.10118,17.74);(121.10118,17.74);(121.10118,17.74);(121.10118,17.74);(121.10118,17.74);(137.13248,19.04);(137.13248,19.04);(137.13248,19.04);(137.13248,19.04);(137.13248,19.04);(137.13248,19.04);(137.13248,19.04);(155.14304,32.94);(155.14304,32.94);(155.14304,32.94);(155.14304,32.94);(155.14304,32.94);(155.14304,32.94);(155.14304,32.94) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (41.03858,100.0);(43.05423,55.57) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (153.12849,100.0);(153.12849,100.0);(153.12849,100.0);(153.12849,100.0);(153.12849,100.0);(153.12849,100.0);(153.12849,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (153.12849,100.0);(153.12849,100.0);(153.12849,100.0);(153.12849,100.0);(153.12849,100.0);(153.12849,100.0);(153.12849,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (109.06589,12.23);(109.06589,12.23);(109.06589,12.23);(109.06589,12.23);(109.06589,12.23);(137.09719,11.52);(137.09719,11.52);(151.11284,10.31);(151.11284,10.31);(153.12849,100.0);(153.12849,100.0);(153.12849,100.0);(153.12849,100.0);(153.12849,100.0);(153.12849,100.0);(153.12849,100.0) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Sweet marjoram | Herbs and Spices | 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