Geranyl acetone
precursor
Showing entry for Geranyl acetone
Identification
- PhytoHub ID
- PHUB000048
- Name
- Geranyl acetone
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 194.318
- Monoisotopic Mass
- 194.167065328
- Chemical Formula
- C13H22O
- IUPAC Name
- (5E)-6,10-dimethylundeca-5,9-dien-2-one
- InChI Key
- HNZUNIKWNYHEJJ-FMIVXFBMSA-N
- InChI Identifier
InChI=1S/C13H22O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h7,9H,5-6,8,10H2,1-4H3/b12-9+
- SMILES
CC(C)=CCC\C(C)=C\CCC(C)=O
- Structure
Structure for Geranyl acetone
Calculated Properties
- Solubility (ALOGPS)
- 9.42e-02 g/l
- LogS (ALOGPS)
- -3.31
- LogP (ALOGPS)
- 4.59
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 6
- Polar Surface Area
- 17.07
- Refractivity
- 63.8259
- Polarizability
- 24.900170856870535
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -7.277827143039398
- pKa (strongest acidic)
- 19.598762051814713
- Number of Rings
- 0
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- Yes
- MDDR-like Rule
- No
External Links
- ChEBI
- 67206
- PubChem
- 1549778
- Chemistry Dashboard
- DTXSID4052053
- KNApSAcK
- C00029336
- MetaboLights
- MTBLC67206
- PeakForestCompound
- 000043
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Monoterpenoids
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Prenol lipids
- Super-class
- Lipids and lipid-like molecules
- Sub-class
- Monoterpenoids
- Direct Parent Name
- Acyclic monoterpenoids
- Alternative Parent Names
- ["Hydrocarbon derivatives", "Ketones", "Organic oxides"]
- External Descriptor Annotations
- ["Hydrocarbons", "monoterpene ketone"]
- Substituent Names
- ["Acyclic monoterpenoid", "Aliphatic acyclic compound", "Carbonyl group", "Hydrocarbon derivative", "Ketone", "Organic oxide", "Organic oxygen compound", "Organooxygen compound"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (39.02292522,1.950494098);(41.00219012,1.83762435);(41.03857442,5.435336438);(43.01783932,23.84127154);(43.05422362,2.927610395);(55.05422362,2.557212272);(57.03348852,1.336909187);(67.05422362,4.711491297);(68.06204822,1.051281633);(69.06987282,4.197825093);(81.06987282,1.656484507);(83.04913772,2.962393073);(83.08552202,1.782865648);(85.06478692,2.330607444);(109.0647869,2.14621405);(109.1011712,2.960671605);(111.0804361,2.331354725);(111.1168204,1.564745893);(121.1011712,1.258006809);(123.0804361,1.204559934);(123.1168204,1.845604327);(125.0960853,2.255000596);(135.1168204,1.756813302);(137.1324696,4.930637027);(149.1324696,1.069261745);(150.1402942,1.041752327);(151.1117345,1.875910344);(151.1481188,6.513920996);(153.1273837,1.337967546);(178.1352083,1.595637522);(179.1430329,5.732534272) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (57.07042529,0.5866171124);(65.03912516,0.5786214205);(67.05477522,1.129513819);(69.07042529,2.031953335);(71.04968984,1.004645875);(81.07042529,0.5060702884);(83.04968984,1.049197071);(83.08607535,0.9318256953);(85.06533991,1.063791859);(107.0860754,1.38656354);(109.1017254,2.296020305);(111.08099,0.644067922);(111.1173755,1.532346352);(121.1017254,0.8346189488);(123.1173755,1.494679614);(125.09664,0.9155045154);(125.1330255,0.5099583656);(133.1017254,1.459030142);(135.1173755,1.442821935);(137.1330255,2.108061147);(139.1122901,0.9196765496);(149.1330255,0.5554142472);(151.1122901,2.941591848);(151.1486756,1.811746033);(153.1279402,3.174002943);(153.1643257,0.8473754736);(155.1435902,0.6340232041);(161.1330255,0.69886641);(177.1643257,27.35839464);(179.1435902,1.677028744);(195.1748904,35.87597064) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (41.03912516,1.923829123);(51.0234751,1.623855178);(53.03912516,3.205792499);(55.05477522,1.16866998);(57.07042529,1.464629661);(65.03912516,2.096903714);(67.05477522,4.44650126);(69.07042529,6.899313252);(71.04968984,2.810021879);(81.07042529,3.170067593);(83.04968984,2.292623459);(83.08607535,3.024666028);(85.06533991,1.569086131);(91.05477522,1.739729181);(107.0860754,6.135467613);(109.0653399,1.352887904);(109.1017254,3.72422619);(111.1173755,1.349441404);(121.1017254,4.050506694);(123.08099,1.244309126);(123.1173755,4.952350663);(125.09664,2.292568938);(133.1017254,1.170105149);(135.1173755,2.818397975);(137.1330255,6.125318969);(139.1122901,1.981427469);(151.1122901,1.445324965);(151.1486756,1.369856674);(155.1435902,1.314354761);(177.1643257,11.62913097);(195.1748904,9.608635606) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (41.03912516,5.729818182);(43.01838972,1.914822831);(43.05477522,0.747053427);(51.0234751,7.420918541);(53.03912516,11.93150863);(55.05477522,4.492627915);(57.07042529,2.1704688);(65.03912516,1.768456556);(67.05477522,13.19443763);(69.03403978,2.563877034);(69.07042529,7.844937257);(71.04968984,2.684266568);(71.08607535,0.7842077748);(79.05477522,1.566344823);(81.07042529,4.889520841);(83.04968984,0.8829718698);(83.08607535,2.086318384);(91.05477522,2.162767619);(93.07042529,2.447828496);(95.08607535,2.343330268);(105.0704253,1.628009062);(107.0860754,3.613759264);(109.0653399,1.133260661);(109.1017254,2.701539234);(119.0860754,0.7555179776);(121.1017254,3.088686603);(123.1173755,1.702623132);(137.1330255,0.8418087186);(149.1330255,0.9157341697);(161.1330255,2.933216592);(179.1435902,1.059361139) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (15.0234751,0.2746034918);(41.00273965,0.4807577636);(41.03912516,0.0907328532);(43.01838972,0.2537538109);(55.05477522,0.1061668774);(57.03403978,1.926192624);(59.04968984,0.1220865618);(67.05477522,0.0483544618);(69.07042529,0.0922289697);(71.04968984,0.0833221939);(81.03403978,0.047737942);(83.04968984,0.1154093835);(83.08607535,0.043205347);(85.06533991,0.0906590866);(107.0860754,0.1078453232);(109.0653399,0.0396284984);(109.1017254,0.2621879365);(111.08099,0.115964979);(111.1173755,0.2542570632);(123.1173755,0.1024915949);(125.09664,0.0899032784);(135.1173755,0.3442664346);(147.1173755,0.0295045386);(149.09664,0.2243259239);(149.1330255,0.2759401965);(151.1122901,0.3091375459);(151.1486756,3.800374878);(153.1279402,0.3571416568);(175.1486756,6.941635976);(177.1279402,2.474355413);(193.1592403,80.4958274) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (15.0234751,0.5855126109);(39.0234751,0.3931745308);(41.00273965,2.628793112);(41.03912516,0.2855045149);(43.01838972,0.9072325448);(55.05477522,0.4907786662);(57.03403978,12.86806958);(59.04968984,0.3368677256);(67.05477522,0.2481504812);(69.07042529,0.3797381139);(71.04968984,0.3369730693);(83.04968984,0.335516885);(85.06533991,0.2307816382);(107.0860754,0.2339788974);(109.1017254,0.3841538551);(111.08099,0.2830913668);(111.1173755,0.6412987564);(123.1173755,0.4623243695);(125.09664,0.3693934024);(133.1017254,0.2713491127);(135.1173755,1.128126295);(147.1173755,0.4080569101);(149.09664,0.5024071739);(149.1330255,1.112480182);(151.1122901,1.544347313);(151.1486756,7.781011832);(153.1279402,1.371911415);(159.1173755,0.2457510028);(175.1486756,5.624210622);(177.1279402,3.762836863);(193.1592403,53.84617716) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (39.0234751,2.689928057);(41.00273965,9.397527042);(41.03912516,1.521385385);(43.01838972,3.184372008);(55.05477522,3.933078453);(57.03403978,27.48411691);(59.04968984,1.076272728);(65.03912516,1.334828048);(67.01838972,1.111022335);(67.05477522,2.272725227);(69.03403978,1.082307742);(69.07042529,1.119319055);(83.08607535,1.05664958);(95.08607535,0.999114059);(107.0860754,2.524588781);(109.0653399,1.516443193);(109.1017254,2.012202981);(111.1173755,1.31417262);(119.0860754,1.655299556);(121.0653399,1.17985831);(121.1017254,1.290876465);(123.1173755,2.533440535);(133.1017254,1.81076644);(135.1173755,4.433566488);(149.1330255,1.446413095);(151.1486756,2.126241845);(159.1173755,1.179734824);(161.09664,3.235239315);(175.1486756,4.705310994);(177.1279402,6.551511568);(193.1592403,2.22168636) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Apple | Fruit, Pomes | 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