Guaiene
precursor
Showing entry for Guaiene
Identification
- PhytoHub ID
- PHUB000123
- Name
- Guaiene
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 204.357
- Monoisotopic Mass
- 204.187800773
- Chemical Formula
- C15H24
- IUPAC Name
- (1S,4S,7R)-1,4-dimethyl-7-(prop-1-en-2-yl)-1,2,3,4,5,6,7,8-octahydroazulene
- InChI Key
- ADIDQIZBYUABQK-RWMBFGLXSA-N
- InChI Identifier
InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h11-13H,1,5-9H2,2-4H3/t11-,12-,13+/m0/s1
- SMILES
C[C@H]1CCC2=C1C[C@@H](CC[C@@H]2C)C(C)=C
- Structure
Structure for Guaiene
Calculated Properties
- Solubility (ALOGPS)
- 2.34e-02 g/l
- LogS (ALOGPS)
- -3.94
- LogP (ALOGPS)
- 5.80
- Hydrogen Acceptors
- 0
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 1
- Polar Surface Area
- 0.0
- Refractivity
- 67.2593
- Polarizability
- 26.222840779235483
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- Not Available
- 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
External Links
- ChEBI
- 63443
- PubChem
- 5317844
- MetaboLights
- MTBLC63443
- PeakForestCompound
- 000115
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
- ["carbobicyclic compound", "sesquiterpene"]
- Substituent Names
- ["Aliphatic homopolycyclic compound", "Branched unsaturated hydrocarbon", "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 | (39.02292522,2.435079577);(41.03857442,5.649276602);(55.05422362,1.784899959);(67.05422362,1.775796441);(79.05422362,3.932535059);(81.06987282,5.874024784);(82.07769742,1.644824866);(93.06987282,2.761578351);(95.08552202,2.729997621);(107.085522,4.497262298);(109.1011712,1.904342855);(119.085522,2.076736676);(120.0933466,1.637906943);(121.1011712,6.881920476);(122.1089958,2.191777162);(123.1168204,2.808522263);(135.1168204,3.057083313);(136.124645,1.377212265);(147.1168204,4.723191638);(148.124645,2.418678257);(149.1324696,4.07277838);(161.1324696,4.894593223);(162.1402942,2.610083142);(163.1481188,3.358092232);(175.1481188,3.900661174);(176.1559434,1.907467287);(177.163768,1.488790103);(188.1559434,2.190485044);(189.163768,10.26976827);(190.167181,1.641779645);(203.1794172,1.50285409) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (55.05477522,0.2625555131);(57.07042529,0.535177187);(67.05477522,0.2608474929);(69.07042529,0.3354878091);(79.05477522,0.2627366988);(81.07042529,0.2311253276);(83.08607535,0.9742173987);(93.07042529,0.275716403);(95.08607535,0.6742061234);(97.10172542,0.4758742419);(109.1017254,0.2273929964);(111.1173755,0.4383887697);(121.1017254,0.5354990562);(123.1173755,1.116768835);(125.1330255,0.3626636422);(133.1017254,0.1683203637);(135.1173755,0.4812891127);(137.1330255,0.6688409008);(147.1173755,0.9061326406);(149.1330255,1.544501486);(151.1486756,0.4455717464);(153.1643257,0.2509307728);(155.1799757,0.2509307728);(161.1330255,3.090508923);(163.1486756,3.252764951);(165.1643257,5.934522585);(175.1486756,0.7605331384);(177.1643257,1.238622492);(179.1799757,0.7436224653);(189.1643257,2.282071002);(205.1956258,71.01217915) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (41.03912516,1.602555039);(55.05477522,1.040995607);(57.07042529,1.598981659);(67.05477522,0.9929331206);(69.07042529,1.083504078);(79.05477522,1.076897758);(81.07042529,0.7498115471);(83.08607535,2.584746146);(93.07042529,1.23700261);(95.08607535,1.807263702);(97.10172542,1.173175779);(105.0704253,0.8219633442);(111.1173755,0.9894544441);(119.0860754,0.9036514411);(121.1017254,1.603993663);(123.1173755,2.858244119);(125.1330255,1.076912406);(135.1173755,1.623639998);(137.1330255,2.190207397);(147.1173755,2.518917087);(149.1330255,3.663148622);(153.1643257,0.7836243348);(155.1799757,0.7836243348);(161.1330255,10.22652624);(163.1486756,6.957681668);(165.1643257,6.919455646);(175.1486756,1.412721318);(177.1643257,1.836767533);(179.1799757,1.249249701);(189.1643257,3.951106025);(205.1956258,32.68124364) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (41.03912516,2.928821851);(51.0234751,3.702426591);(53.03912516,4.993774813);(55.05477522,3.370842748);(57.07042529,2.419264095);(67.05477522,5.64166469);(69.07042529,1.353594776);(79.05477522,2.010939029);(81.07042529,1.698205012);(83.08607535,2.877528053);(91.05477522,2.708298517);(93.07042529,2.344140524);(95.08607535,1.957505314);(105.0704253,1.584440387);(121.1017254,2.925226579);(123.1173755,3.752471613);(133.1017254,2.168676665);(135.1173755,3.962200841);(137.1330255,3.17708757);(147.1173755,4.591680122);(149.1330255,5.290312652);(151.1486756,1.92139012);(153.1643257,2.303318848);(155.1799757,2.303318848);(161.1330255,2.973904289);(163.1486756,2.641439008);(165.1643257,1.618948361);(175.1486756,3.876783023);(177.1643257,5.038518669);(179.1799757,2.266879609);(189.1643257,9.596396785) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (27.0234751,0.0199155602);(29.03912516,0.0057616117);(41.03912516,0.0305451258);(55.05477522,0.0418755636);(57.07042529,0.0084931844);(67.05477522,0.0423636569);(69.07042529,0.0073050122);(81.07042529,0.0396691351);(83.08607535,0.006864986);(93.07042529,0.0178797264);(95.08607535,0.0196152394);(97.10172542,0.0056102488);(107.0860754,0.0181215939);(109.1017254,0.0161584555);(121.1017254,0.0349635883);(123.1173755,0.0456192834);(125.1330255,0.0073050122);(133.1017254,0.0051489233);(135.1173755,0.0845889128);(137.1330255,0.0146100244);(145.1017254,0.0114247031);(147.1173755,0.1057480141);(149.1330255,0.0199640156);(159.1173755,0.0133314852);(161.1330255,0.1400398495);(163.1486756,0.2089063887);(173.1330255,0.0346809281);(175.1486756,0.2904679261);(177.1643257,0.1262970676);(187.1486756,1.48406573);(203.1799757,97.09265905) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (41.03912516,0.2285842207);(55.05477522,0.1562344974);(57.07042529,0.0832619609);(65.03912516,0.0712902684);(67.05477522,0.2580180955);(81.07042529,0.2019512922);(83.08607535,0.1303093141);(91.05477522,0.0839551109);(93.07042529,0.1460545244);(95.08607535,0.1484146068);(97.10172542,0.0838871496);(105.0704253,0.0842340918);(107.0860754,0.1472596545);(109.1017254,0.0827503937);(119.0860754,0.1552176463);(121.1017254,0.2366370719);(123.1173755,0.3225572953);(133.1017254,0.1417405367);(135.1173755,0.5156714125);(137.1330255,0.0722943648);(145.1017254,0.1546306228);(147.1173755,0.4666747906);(149.1330255,0.1048530296);(159.1173755,0.9462829254);(161.1330255,1.814337251);(163.1486756,1.955017895);(173.1330255,0.5384522536);(175.1486756,1.043686123);(177.1643257,0.7213907042);(187.1486756,2.69120687);(203.1799757,86.21314403) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.03912516,3.968743121);(55.05477522,2.48884001);(65.03912516,1.550309782);(67.05477522,1.581180803);(79.05477522,1.809653039);(81.07042529,3.704301649);(83.08607535,1.222189015);(91.05477522,1.019999933);(93.07042529,3.52484993);(95.08607535,2.506048347);(105.0704253,1.968494391);(107.0860754,3.952351088);(109.1017254,1.470449634);(119.0860754,2.226812829);(121.1017254,4.021492985);(123.1173755,1.582415067);(131.0860754,0.9461079037);(133.1017254,0.8834980914);(135.1173755,2.486888876);(145.1017254,1.616013465);(147.1173755,4.472859685);(149.1330255,0.8818968101);(159.1173755,4.338235964);(161.1330255,4.746308551);(163.1486756,2.207474756);(171.1173755,3.779721414);(173.1330255,4.50536164);(175.1486756,7.109178936);(177.1643257,1.896415116);(187.1486756,17.29981188);(203.1799757,4.232095286) |
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