Theaspirane
precursor
Showing entry for Theaspirane
Identification
- PhytoHub ID
- PHUB000150
- Name
- Theaspirane
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 194.318
- Monoisotopic Mass
- 194.167065328
- Chemical Formula
- C13H22O
- IUPAC Name
- (2R,5R)-2,6,10,10-tetramethyl-1-oxaspiro[4.5]dec-6-ene
- InChI Key
- GYUZHTWCNKINPY-YPMHNXCESA-N
- InChI Identifier
InChI=1S/C13H22O/c1-10-6-5-8-12(3,4)13(10)9-7-11(2)14-13/h6,11H,5,7-9H2,1-4H3/t11-,13+/m1/s1
- SMILES
C[C@@H]1CC[C@]2(O1)C(C)=CCCC2(C)C
- Structure
Structure for Theaspirane
Calculated Properties
- Solubility (ALOGPS)
- 3.19e-02 g/l
- LogS (ALOGPS)
- -3.79
- LogP (ALOGPS)
- 4.29
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 0
- Polar Surface Area
- 9.23
- Refractivity
- 59.9904
- Polarizability
- 23.441588155076644
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -4.219229363935523
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 2
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- Yes
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Sesquiterpenoids
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Oxolanes
- Super-class
- Organoheterocyclic compounds
- Sub-class
- Not Available
- Direct Parent Name
- Oxolanes
- Alternative Parent Names
- ["Dialkyl ethers", "Hydrocarbon derivatives", "Oxacyclic compounds"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Aliphatic heteropolycyclic compound", "Dialkyl ether", "Ether", "Hydrocarbon derivative", "Organic oxygen compound", "Organooxygen compound", "Oxacycle", "Oxolane"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (27.02292522,3.135618629);(41.03857442,4.359434481);(43.01783932,1.419096263);(53.03857442,2.192578755);(54.04639902,1.49546117);(55.05422362,2.670776754);(56.06204822,2.20975967);(69.06987282,1.795727869);(111.0804361,2.268007045);(121.1011712,9.057240232);(122.1089958,2.484699891);(123.1168204,1.460081333);(134.1089958,1.422282031);(135.1168204,3.853245237);(136.124645,5.200139416);(137.0960853,4.175290916);(137.1324696,1.478261379);(138.1039099,3.970854364);(139.1117345,2.93765583);(149.1324696,2.18886392);(150.1402942,3.636949963);(151.1117345,4.227800768);(151.1481188,2.038077203);(152.1195591,3.495566851);(153.1273837,3.071945792);(165.1273837,3.838033908);(166.1352083,4.281477514);(167.1430329,3.581422245);(177.163768,1.591231266);(178.1352083,2.373042349);(179.1430329,8.089376957) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (41.03912516,0.5195731896);(43.05477522,1.069656259);(53.03912516,0.3692430777);(55.05477522,0.6316426716);(57.07042529,0.7256521456);(59.04968984,4.010612857);(61.06533991,1.799048041);(67.05477522,0.5773697406);(69.07042529,0.8627040706);(71.08607535,0.6635070028);(83.08607535,1.349422238);(109.1017254,1.192107455);(111.1173755,0.9719310951);(125.1330255,1.200985395);(135.1173755,2.506605117);(137.09664,0.8149034897);(137.1330255,1.817544709);(139.1122901,1.732197343);(141.1279402,0.4685006553);(149.1330255,1.809839912);(151.1122901,0.508832058);(151.1486756,0.8041333599);(153.1279402,7.172335406);(153.1643257,0.8784015675);(155.1435902,6.225799321);(165.1279402,0.4986453693);(167.1435902,1.305853523);(169.1592403,1.745964592);(177.1643257,0.5010455215);(179.1435902,0.7425426725);(195.1748904,54.52340014) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (41.03912516,2.435873406);(43.05477522,1.875264591);(45.07042529,1.221786551);(51.0234751,0.9988710378);(53.03912516,2.725117266);(55.05477522,1.784473452);(57.07042529,1.214237543);(59.04968984,1.361228504);(67.05477522,6.379687624);(69.07042529,3.247935693);(71.04968984,1.352246354);(73.06533991,1.084092134);(81.07042529,5.882624723);(83.08607535,2.981839157);(85.10172542,3.411561539);(109.0653399,1.120955654);(123.1173755,1.384866);(125.1330255,1.019945733);(135.1173755,1.785301613);(137.09664,7.061302377);(139.1122901,9.260345312);(149.1330255,3.588002089);(151.1122901,1.197102942);(151.1486756,1.73206839);(153.1279402,3.701794047);(165.1279402,2.373811987);(167.1435902,1.91368966);(169.1592403,1.657540311);(177.1643257,2.012809201);(179.1435902,1.621393271);(195.1748904,20.61223184) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (27.0234751,1.197791824);(41.03912516,8.521953291);(43.05477522,4.571595359);(51.0234751,2.485696918);(53.03912516,9.228147484);(55.05477522,6.054108457);(57.07042529,7.868091498);(59.08607535,2.019686449);(65.03912516,1.625847185);(67.05477522,10.37679987);(69.07042529,7.918222891);(71.08607535,4.12873348);(73.10172542,1.76419443);(81.07042529,3.952907163);(83.08607535,4.59069404);(85.10172542,1.098073362);(109.1017254,1.523626267);(111.1173755,0.9865386308);(123.1173755,1.675323714);(125.1330255,0.8369239967);(127.1486756,1.35773451);(135.1173755,1.453234544);(137.1330255,2.0185648);(151.1122901,1.76494158);(151.1486756,1.512893575);(153.1279402,1.931182653);(153.1643257,1.013887761);(155.1435902,1.63016408);(165.1279402,1.200888944);(167.1435902,1.542819072);(179.1435902,2.148732164) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (17.00273965,0.0700433825);(25.00782503,0.108168164);(29.03912516,0.140846281);(39.0234751,0.0658029217);(41.03912516,0.0871574616);(43.01838972,0.5844074104);(55.05477522,0.56061321);(57.03403978,0.6310228815);(57.07042529,0.0741556691);(59.04968984,0.2833627077);(71.04968984,0.4042620518);(109.0653399,0.3824370825);(111.08099,0.0645232507);(121.1017254,0.6016171356);(123.1173755,0.0920797926);(125.09664,0.2468020916);(125.1330255,0.0775580354);(127.1122901,0.0707912931);(133.1017254,0.1299498041);(135.08099,0.1516634808);(135.1173755,0.4523839067);(137.09664,2.058721359);(139.1122901,0.3835025507);(149.1330255,0.2931423383);(151.1122901,0.7566645213);(153.1279402,0.6675682738);(165.1279402,0.4529507623);(167.1435902,0.4092322592);(175.1486756,0.2520948767);(177.1279402,1.141047192);(193.1592403,88.30542785) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (17.00273965,3.377469661);(39.0234751,0.2037340328);(41.03912516,0.2865366871);(43.01838972,0.558151101);(55.05477522,0.3604121367);(57.03403978,1.111677529);(69.03403978,0.3669243744);(71.04968984,1.320308803);(81.03403978,0.239368261);(83.04968984,0.4077844402);(109.0653399,0.2794027728);(111.08099,0.4574086836);(121.1017254,1.844780125);(123.08099,0.2034417428);(123.1173755,1.25987266);(125.09664,0.4975737611);(133.1017254,0.7337737292);(135.08099,0.451901189);(135.1173755,1.392334009);(137.09664,2.877948202);(139.1122901,0.2039997606);(149.09664,0.5217305253);(149.1330255,0.4064785462);(151.1122901,7.52355248);(153.1279402,3.146152918);(163.1122901,0.2468859463);(165.1279402,0.4511794782);(167.1435902,1.576143126);(175.1486756,1.522632587);(177.1279402,4.063054676);(193.1592403,62.10738606) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (39.0234751,1.4992084);(53.03912516,1.941008239);(55.05477522,2.053201611);(57.03403978,13.94004677);(67.05477522,0.8544485486);(83.04968984,2.456271108);(95.04968984,2.667295357);(107.0860754,2.118134856);(109.0653399,2.16951019);(109.1017254,3.668547451);(111.08099,2.949948857);(113.1330255,1.202685246);(121.0653399,0.8724465328);(121.1017254,1.431094354);(123.1173755,0.9185535765);(125.09664,1.123604398);(133.1017254,2.338647684);(135.08099,4.855163191);(135.1173755,2.146076621);(137.09664,10.71282882);(139.1122901,2.096886721);(147.1173755,3.689012829);(149.09664,1.292591199);(149.1330255,2.186354775);(151.1122901,13.449601);(153.1279402,2.912125435);(163.1122901,1.497546164);(165.1279402,2.75305417);(167.1435902,1.178168639);(175.1486756,2.122699964);(177.1279402,4.903237298) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Grape | Fruit, Berries | 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