Ylangene
precursor
Showing entry for Ylangene
Identification
- PhytoHub ID
- PHUB000153
- Name
- Ylangene
- Systematic Name
- Not Available
- Synonyms
- 8-isocopaene
- CAS Number
- Not Available
- Average Mass
- 204.357
- Monoisotopic Mass
- 204.187800773
- Chemical Formula
- C15H24
- IUPAC Name
- (1S)-1,3-dimethyl-8-(propan-2-yl)tricyclo[4.4.0.0^{2,7}]dec-3-ene
- InChI Key
- VLXDPFLIRFYIME-MWHZVNNOSA-N
- InChI Identifier
InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h5,9,11-14H,6-8H2,1-4H3/t11?,12?,13?,14?,15-/m0/s1
- SMILES
CC(C)C1CC[C@@]2(C)C3CC=C(C)C2C13
- Structure
Structure for Ylangene
Calculated Properties
- Solubility (ALOGPS)
- 1.81e-03 g/l
- LogS (ALOGPS)
- -5.05
- LogP (ALOGPS)
- 3.75
- Hydrogen Acceptors
- 0
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 1
- Polar Surface Area
- 0.0
- Refractivity
- 65.7679
- Polarizability
- 26.144804765722654
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 3
- 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
- Prenol lipids
- Super-class
- Lipids and lipid-like molecules
- Sub-class
- Sesquiterpenoids
- Direct Parent Name
- Sesquiterpenoids
- Alternative Parent Names
- ["Branched unsaturated hydrocarbons", "Cyclic olefins", "Polycyclic hydrocarbons", "Unsaturated aliphatic hydrocarbons"]
- External Descriptor Annotations
- ["Sesquiterpenoids (C15)", "sesquiterpenoid"]
- Substituent Names
- ["Aliphatic homopolycyclic compound", "Branched unsaturated hydrocarbon", "Copaane sesquiterpenoid", "Cyclic olefin", "Hydrocarbon", "Olefin", "Polycyclic hydrocarbon", "Sesquiterpenoid", "Unsaturated aliphatic hydrocarbon", "Unsaturated hydrocarbon"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (27.02292522,1.829186358);(29.03857442,1.121382045);(39.02292522,1.382163232);(40.03074982,0.879022426);(41.03857442,5.80896194);(42.04639902,2.456824048);(43.05422362,15.70907982);(44.06204822,1.658122644);(45.06987282,1.663112292);(53.03857442,1.143922124);(55.05422362,1.196026672);(69.06987282,1.268107195);(83.08552202,0.8016617507);(119.085522,1.473639951);(133.1011712,0.7906670169);(145.1011712,1.50971237);(147.1168204,0.8840957423);(160.124645,3.010466115);(161.1324696,20.17900642);(162.1358795,2.762049579);(162.1402942,3.547906026);(163.1481188,2.424052361);(164.1559434,1.219391409);(165.163768,1.249186278);(188.1559434,5.155850745);(189.1593537,0.8234681622);(189.163768,7.75108525);(190.167181,1.239129614);(203.1794172,1.773412599);(204.1872418,6.222151097);(205.1906586,1.067156716) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (41.03912516,0.1126966081);(43.05477522,0.1448748598);(45.07042529,0.0791204889);(145.1017254,0.0391713668);(147.1173755,0.046150848);(149.1330255,0.0044391643);(159.1173755,0.0010206924);(161.1330255,2.742559571);(163.1486756,6.364246591);(165.1643257,0.2605331539);(173.1330255,0.0078576552);(189.1643257,1.143316063);(205.1956258,89.05401294) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (41.03912516,1.15651314);(43.05477522,2.400394178);(45.07042529,0.5615328409);(145.1017254,0.3014340367);(147.1173755,0.2158818661);(149.1330255,0.1205477913);(159.1173755,0.0114483119);(161.1330255,8.111187342);(163.1486756,10.96810318);(165.1643257,1.432011703);(173.1330255,0.0761841513);(189.1643257,2.790509748);(205.1956258,71.85425171) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (41.03912516,3.846219208);(43.05477522,2.86189328);(45.07042529,0.5107908442);(145.1017254,5.8216144);(147.1173755,3.069487919);(149.1330255,0.2769212472);(159.1173755,0.6457987085);(161.1330255,5.895412582);(163.1486756,4.254274741);(165.1643257,1.301397804);(173.1330255,18.49841913);(189.1643257,33.42099425);(205.1956258,19.59677589) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (39.0234751,0.0005273906);(41.03912516,0.0028396336);(43.05477522,0.0056349469);(143.0860754,0.0002313551);(145.1017254,0.001888388);(147.1173755,0.000279195);(157.1017254,0.0000020625);(159.1173755,0.0274584498);(161.1330255,0.1858832815);(163.1486756,0.0123414929);(171.1173755,0.001572457);(187.1486756,0.2683884294);(203.1799757,99.49295292) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (39.0234751,0.0024135961);(41.03912516,0.0362228951);(43.05477522,0.0554936988);(143.0860754,0.0031384407);(145.1017254,0.034919572);(147.1173755,0.0101768672);(157.1017254,0.0001444219);(159.1173755,0.4172571261);(161.1330255,1.742472011);(163.1486756,0.0825028037);(171.1173755,0.0033794205);(187.1486756,0.8624330617);(203.1799757,96.74944609) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (39.0234751,0.2588565282);(41.03912516,0.6627303815);(43.05477522,0.5384697137);(143.0860754,1.372901741);(145.1017254,4.923629898);(147.1173755,1.85817231);(157.1017254,0.1131308431);(159.1173755,2.673776758);(161.1330255,8.318231717);(163.1486756,1.756819044);(171.1173755,11.38277172);(187.1486756,30.84691776);(203.1799757,35.29359158) |
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