Rose oxide (cis)
precursor
Showing entry for Rose oxide (cis)
Identification
- PhytoHub ID
- PHUB000081
- Name
- Rose oxide (cis)
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 154.253
- Monoisotopic Mass
- 154.1357652
- Chemical Formula
- C10H18O
- IUPAC Name
- (2S,4R)-4-methyl-2-(2-methylprop-1-en-1-yl)oxane
- InChI Key
- CZCBTSFUTPZVKJ-NXEZZACHSA-N
- InChI Identifier
InChI=1S/C10H18O/c1-8(2)6-10-7-9(3)4-5-11-10/h6,9-10H,4-5,7H2,1-3H3/t9-,10-/m1/s1
- SMILES
C[C@@H]1CCO[C@@H](C1)C=C(C)C
- Structure
Structure for Rose oxide (cis)
Calculated Properties
- Solubility (ALOGPS)
- 3.74e-01 g/l
- LogS (ALOGPS)
- -2.62
- LogP (ALOGPS)
- 3.30
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 1
- Polar Surface Area
- 9.23
- Refractivity
- 48.491499999999995
- Polarizability
- 19.36395408919362
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -4.172092453567934
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- Yes
- MDDR-like Rule
- No
External Links
- ChEBI
- 90100
- ChEBI
- 90098
- PubChem
- 1712087
- Chemistry Dashboard
- DTXSID6051980
- MetaboLights
- MTBLC90098
- PeakForestCompound
- 000074
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Monoterpenoids
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Oxanes
- Super-class
- Organoheterocyclic compounds
- Sub-class
- Not Available
- Direct Parent Name
- Oxanes
- Alternative Parent Names
- ["Dialkyl ethers", "Hydrocarbon derivatives", "Oxacyclic compounds"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Aliphatic heteromonocyclic compound", "Dialkyl ether", "Ether", "Hydrocarbon derivative", "Organic oxygen compound", "Organooxygen compound", "Oxacycle", "Oxane"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (25.00727602,1.731096384);(27.02292522,2.232583324);(41.03857442,2.678575857);(43.05422362,1.559005469);(53.03857442,1.838926088);(54.04639902,1.959454632);(55.05422362,8.273465856);(56.06204822,3.526429423);(57.06987282,2.742995812);(67.05422362,8.870597816);(68.06204822,1.478915228);(69.06987282,2.515336117);(81.06987282,2.251268066);(82.07769742,2.049235868);(95.08552202,3.740227747);(97.06478692,3.667664469);(98.07261152,3.242304007);(99.08043612,5.196690241);(109.1011712,8.379971025);(110.0726115,1.633888194);(110.1089958,3.053005973);(111.0804361,3.865772275);(111.1168204,2.723482424);(112.0882607,2.710217506);(113.0960853,2.239975408);(123.1168204,2.296797453);(124.124645,3.144271705);(125.0960853,1.785597957);(125.1324696,1.483916979);(138.1039099,1.634800616);(139.1117345,5.493530083) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (41.03912516,0.5984626269);(43.05477522,1.006792987);(45.03403978,0.2384767691);(53.03912516,0.3404480536);(55.05477522,0.5078790122);(57.07042529,1.379367619);(67.05477522,1.509732836);(69.07042529,0.5535668006);(71.08607535,0.6683247456);(73.06533991,0.2078978491);(73.10172542,0.2668216554);(81.07042529,0.9334675299);(83.04968984,0.2321529711);(83.08607535,0.1612222268);(85.06533991,0.7665310262);(87.08098997,0.582672186);(89.09664004,0.3076489482);(97.06533991,0.2721689034);(99.08098997,2.37582243);(109.1017254,0.4397840834);(111.08099,2.81712235);(111.1173755,0.1959448987);(113.09664,3.39449638);(115.1122901,0.6810440837);(121.1017254,0.6557064914);(123.1173755,2.180360609);(125.1330255,0.9522691369);(127.1122901,0.3374326871);(137.1330255,1.633289062);(139.1122901,2.581907643);(155.1435902,71.2211854) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (41.03912516,5.370141871);(43.05477522,1.660641842);(45.03403978,1.815195188);(45.07042529,0.926222647);(53.03912516,1.260077469);(55.05477522,2.691380271);(57.07042529,4.078695275);(67.05477522,6.596828377);(69.07042529,7.875861048);(71.04968984,1.18223404);(73.06533991,1.521404049);(81.07042529,4.42133461);(83.04968984,1.263253424);(83.08607535,1.076362278);(85.06533991,4.384867139);(87.08098997,3.280285274);(97.06533991,0.9013950796);(99.08098997,8.991141464);(107.0860754,0.8070917655);(109.1017254,3.33680595);(111.08099,3.356782125);(111.1173755,1.884495964);(113.09664,2.489281795);(115.1122901,2.352667378);(121.1017254,1.417388546);(125.09664,1.62185169);(125.1330255,0.8483723825);(127.1122901,2.86341623);(137.1330255,2.580484885);(139.1122901,3.51610477);(155.1435902,13.62793517) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (27.0234751,0.6252958726);(41.03912516,9.950464567);(43.05477522,3.898623654);(51.0234751,7.643716586);(53.03912516,5.907811077);(55.05477522,7.528216689);(57.07042529,10.68272246);(59.08607535,0.6966999341);(67.05477522,11.68481553);(69.03403978,0.6178156959);(69.07042529,7.121251933);(71.04968984,0.7894825971);(71.08607535,7.236256987);(73.06533991,0.5633010654);(73.10172542,2.725709943);(81.07042529,3.393164319);(83.04968984,1.755273067);(83.08607535,1.588891787);(85.06533991,0.6330493285);(85.10172542,0.5792458035);(97.06533991,1.649421365);(99.08098997,2.435398957);(107.0860754,0.89473006);(109.1017254,1.964875843);(111.08099,0.8467324252);(111.1173755,0.6165377584);(113.09664,0.7537335893);(121.1017254,0.9991014936);(123.1173755,0.825117905);(127.1122901,0.7676729821);(139.1122901,2.624868724) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (15.0234751,0.2703585041);(27.0234751,0.0772547388);(29.00273965,1.471525194);(41.03912516,0.18297595);(43.01838972,0.7866909436);(45.03403978,0.3667770769);(53.03912516,0.0863608529);(55.05477522,5.555638925);(57.07042529,0.1333996576);(65.03912516,0.1037598882);(67.05477522,0.8719345404);(69.07042529,0.1980684387);(71.04968984,1.139077981);(73.06533991,0.1448195288);(79.05477522,0.0792279431);(81.07042529,0.1324573205);(83.04968984,0.1657967502);(85.06533991,0.6711546567);(87.08098997,0.5091708127);(97.06533991,0.8594117601);(99.08098997,0.2459133702);(107.0860754,0.1173592375);(109.0653399,0.2862376121);(111.08099,1.099561393);(113.09664,0.882722876);(123.1173755,0.1431880522);(125.09664,0.6990384821);(127.1122901,0.1118224365);(135.1173755,0.6110798508);(137.09664,1.102251564);(153.1279402,80.89496366) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (17.00273965,2.073120248);(27.0234751,0.2780208855);(41.00273965,0.5557923292);(41.03912516,0.6743090565);(43.01838972,1.702828033);(45.03403978,0.7503681152);(53.03912516,0.5009256272);(55.05477522,5.982729829);(57.07042529,0.3428475517);(65.03912516,0.5635308775);(67.01838972,0.2969211509);(67.05477522,2.292107531);(69.03403978,0.4341873453);(69.07042529,0.6464742147);(71.04968984,4.953562708);(79.05477522,0.3771594612);(81.03403978,0.5046795945);(81.07042529,0.7907321842);(83.04968984,0.9964531939);(85.06533991,6.740173576);(87.08098997,0.9020488968);(97.06533991,2.190737282);(99.08098997,0.582832076);(109.0653399,1.904823332);(111.08099,3.843728645);(113.09664,4.478903429);(123.1173755,0.7590365055);(125.09664,0.7981256484);(135.1173755,0.4856885287);(137.09664,1.874918998);(153.1279402,50.72223315) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (25.00782503,1.042950615);(27.0234751,1.476918195);(39.0234751,1.177426758);(41.00273965,1.594160919);(43.01838972,7.525731436);(45.03403978,2.026877023);(53.03912516,1.266987016);(55.05477522,18.71353777);(57.07042529,1.40925925);(65.03912516,1.607135394);(67.01838972,1.188136792);(67.05477522,6.233117921);(69.03403978,2.908412446);(69.07042529,3.455866865);(71.04968984,1.779691549);(79.05477522,4.583965575);(81.03403978,4.79092856);(81.07042529,3.101613514);(83.04968984,3.434678259);(85.06533991,4.676422073);(87.08098997,1.168202917);(95.04968984,1.373425247);(97.06533991,8.522191277);(111.08099,1.724516476);(113.09664,1.002085911);(121.0653399,1.221911048);(121.1017254,2.61534762);(123.1173755,1.7238035);(125.09664,0.975241034);(135.1173755,1.205504802);(137.09664,4.473952234) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Grape | Fruit, Berries | Publications | Show | |
| Grape wine | Beverages, Alcoholic | Publications | Show | |
| Lichee | Fruit, Tropical fruits | 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