Falcarinone
precursor
Showing entry for Falcarinone
Identification
- PhytoHub ID
- PHUB001868
- Name
- Falcarinone
- Systematic Name
- Not Available
- Synonyms
- Panaxynone
- CAS Number
- 4117-11-7
- Average Mass
- 242.362
- Monoisotopic Mass
- 242.167065328
- Chemical Formula
- C17H22O
- IUPAC Name
- (9Z)-heptadeca-1,9-dien-4,6-diyn-3-one
- InChI Key
- UQEBOJRXTNLPKZ-KHPPLWFESA-N
- InChI Identifier
InChI=1S/C17H22O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,10-11H,2-3,5-9,12H2,1H3/b11-10-
- SMILES
CCCCCCC\C=C/CC#CC#CC(=O)C=C
- Structure
Structure for Falcarinone
Calculated Properties
- Solubility (ALOGPS)
- 2.08e-03 g/l
- LogS (ALOGPS)
- -5.07
- LogP (ALOGPS)
- 5.99
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 11
- Polar Surface Area
- 17.07
- Refractivity
- 80.57259999999998
- Polarizability
- 30.75293365697948
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -6.472143170179478
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 0
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- PubChem
- 5281150
- HMDB
- HMDB0033693
- PeakForestCompound
- 000919
Taxonomy as Food Phytochemical
- Family
- Miscellaneous phytochemicals
- Class
- Not Available
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Organooxygen compounds
- Super-class
- Organic oxygen compounds
- Sub-class
- Carbonyl compounds
- Direct Parent Name
- Enones
- Alternative Parent Names
- ["Acryloyl compounds", "Hydrocarbon derivatives", "Ketones", "Organic oxides"]
- External Descriptor Annotations
- ["ynone"]
- Substituent Names
- ["Acryloyl-group", "Aliphatic acyclic compound", "Enone", "Hydrocarbon derivative", "Ketone", "Organic oxide"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (43.05422664,0.7014626862);(55.01784114,1.140778227);(57.06987671,0.6897370262);(71.08552677,0.675726924);(79.01784114,0.645475152);(85.10117684,0.6765549737);(99.1168269,0.6738976696);(103.0178411,0.806964857);(111.1168269,1.164119726);(113.132477,0.8741833859);(125.132477,0.8155020023);(129.0334912,1.040294872);(131.0491413,0.8679682041);(139.148127,0.6254519306);(151.148127,0.6752793717);(163.148127,0.6501447805);(175.148127,1.099944474);(187.148127,1.428773799);(213.1273916,2.257478326);(215.1430416,2.287779476);(217.1586917,0.8544411518);(225.1637771,8.437332978);(243.1743418,50.9201225) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (39.02292652,1.239792637);(41.03857658,1.159116288);(43.05422664,1.975897076);(55.01784114,2.828883949);(57.06987671,1.824490559);(71.08552677,1.676902415);(79.01784114,1.464116172);(85.10117684,1.586842118);(91.01784114,1.178265595);(99.1168269,1.52617969);(103.0178411,1.41838866);(109.1011768,2.104662617);(111.1168269,1.705542014);(113.132477,1.234019817);(117.0334912,1.704534661);(125.132477,1.587173695);(129.0334912,1.425295184);(131.0491413,1.140661554);(139.148127,2.538797095);(151.148127,1.539458206);(163.148127,1.466437638);(171.0804414,1.019580935);(171.1168269,1.521072072);(173.132477,1.731938297);(175.148127,2.603396406);(185.0960915,1.096674576);(187.148127,2.383569721);(189.1637771,1.838186493);(199.1117415,1.096674576);(225.1637771,2.651328972);(243.1743418,7.431035682) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (39.02292652,1.888889213);(41.03857658,4.694524428);(43.05422664,5.862677977);(49.00727645,2.292119609);(53.00219107,1.859400667);(53.03857658,1.289729195);(55.05422664,1.986001564);(57.06987671,3.289952151);(63.02292652,1.257713052);(71.08552677,2.021294883);(73.00727645,1.103954234);(75.02292652,2.390132511);(77.00219107,1.19234255);(79.01784114,1.315278801);(85.10117684,1.560089026);(87.02292652,1.225875324);(99.1168269,1.281777485);(113.132477,1.08874405);(115.0542266,1.082370657);(125.132477,1.642910533);(129.0698767,1.398583434);(139.148127,1.805723394);(143.0855268,1.398583434);(149.132477,1.148440671);(151.148127,2.017521895);(161.132477,1.148440671);(163.148127,1.869867521);(171.1168269,1.830579405);(173.132477,2.047886087);(183.1168269,2.482950734);(185.132477,1.751835129) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (53.00328823,2.263647805);(55.0189383,2.734325074);(187.1492242,4.790705727);(215.1441388,2.78497424);(223.1492242,2.623390684);(241.1597889,73.24284015) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (53.00328823,6.792940957);(55.0189383,3.128284287);(117.0345884,1.58069585);(139.1492242,2.042426115);(185.1335741,1.714864274);(187.1492242,11.75544635);(211.1128387,2.385215104);(213.1284887,7.378820194);(215.1441388,3.480903347);(223.1492242,1.814541136);(225.1284887,1.359419533);(241.1597889,37.3564874) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (25.00837361,1.258194405);(49.00837361,1.884910906);(53.00328823,7.418825991);(55.0189383,3.25123253);(63.02402368,1.485763081);(67.0189383,1.849435318);(77.00328823,1.312369536);(89.00328823,1.704639061);(91.0189383,1.343306059);(101.0032882,1.618242502);(103.0189383,1.279124657);(109.102274,1.194453844);(111.1179241,1.466729615);(115.0189383,2.098073013);(117.0345884,1.272257751);(123.1179241,2.160258081);(125.1335741,2.270342647);(135.1179241,1.370421356);(137.1335741,3.108144042);(139.1492242,2.918509693);(171.1179241,1.301950442);(183.1179241,1.286734109);(185.1335741,2.566495126);(187.1492242,3.701511861);(197.0971886,1.199814417);(199.1128387,1.481242422);(213.1284887,3.175369642);(215.1441388,1.426374096);(223.1492242,1.987424699);(225.1284887,4.387922946);(241.1597889,1.281965405) |
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