Falcarinol
precursor
Showing entry for Falcarinol
Identification
- PhytoHub ID
- PHUB001863
- Name
- Falcarinol
- Systematic Name
- Not Available
- Synonyms
- (3R,9Z)-1,9-Heptadecadiene-4,6-diyn-3-ol
- Panaxynol
- CAS Number
- 21852-80-2
- Average Mass
- 244.378
- Monoisotopic Mass
- 244.182715393
- Chemical Formula
- C17H24O
- IUPAC Name
- (3R,9Z)-heptadeca-1,9-dien-4,6-diyn-3-ol
- InChI Key
- UGJAEDFOKNAMQD-QXPKXGMISA-N
- InChI Identifier
InChI=1S/C17H24O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,10-11,17-18H,2-3,5-9,12H2,1H3/b11-10-/t17-/m1/s1
- SMILES
CCCCCCC\C=C/CC#CC#C[C@H](O)C=C
- Structure
Structure for Falcarinol
Calculated Properties
- Solubility (ALOGPS)
- 3.18e-03 g/l
- LogS (ALOGPS)
- -4.89
- LogP (ALOGPS)
- 5.78
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 11
- Polar Surface Area
- 20.23
- Refractivity
- 81.2642
- Polarizability
- 31.554960622265504
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -3.5470119509626676
- pKa (strongest acidic)
- 13.289410263002589
- Number of Rings
- 0
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- Miscellaneous phytochemicals
- Class
- Miscellaneous phytochemicals
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Fatty Acyls
- Super-class
- Lipids and lipid-like molecules
- Sub-class
- Fatty alcohols
- Direct Parent Name
- Long-chain fatty alcohols
- Alternative Parent Names
- ["Hydrocarbon derivatives", "Secondary alcohols"]
- External Descriptor Annotations
- ["Polyynes", "long-chain fatty alcohol"]
- Substituent Names
- ["Alcohol", "Aliphatic acyclic compound", "Hydrocarbon derivative", "Long chain fatty alcohol", "Organic oxygen compound", "Organooxygen compound", "Secondary alcohol"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (43.05422664,0.6736645125);(57.0334912,1.030971561);(57.06987671,0.6643838831);(71.08552677,0.6507205053);(85.10117684,0.6549814962);(99.1168269,0.6523899555);(105.0334912,0.7448267631);(111.1168269,1.197476202);(113.132477,0.8437627248);(125.132477,0.8240201456);(131.0491413,1.054209031);(133.0647913,0.792827495);(139.148127,0.6319849485);(151.148127,0.6569357221);(159.0804414,0.6144801294);(163.148127,0.6569357221);(175.148127,1.085594122);(187.1117415,0.6144801294);(187.148127,1.411826733);(201.1273916,0.6144801294);(215.1430416,1.96407521);(217.1586917,2.428718773);(219.1743418,0.6668817795);(227.1794272,10.45882159);(245.1899918,48.43094949) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (39.02292652,1.490398739);(41.03857658,1.39234638);(43.05422664,1.760565747);(57.0334912,2.325812556);(57.06987671,1.624447417);(71.08552677,1.481192644);(81.0334912,1.258731588);(85.10117684,1.443233551);(93.0334912,1.176830046);(99.1168269,1.384352247);(105.0334912,1.248527334);(109.1011768,2.006399907);(111.1168269,2.014931636);(113.132477,1.190254132);(119.0491413,1.815647963);(125.132477,1.592342735);(131.0491413,1.351677729);(139.148127,2.547065342);(151.148127,1.47121347);(159.0804414,1.264502495);(163.148127,1.47121347);(171.1168269,1.468143875);(173.0960915,1.264502495);(173.132477,1.670513461);(175.148127,2.85396074);(187.1117415,1.264502495);(187.148127,2.365968587);(189.1637771,1.772993464);(201.1273916,1.264502495);(227.1794272,2.402003713);(245.1899918,7.00107301) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (39.02292652,2.570851523);(41.03857658,4.500597615);(43.05422664,5.160360627);(49.00727645,3.188090233);(51.02292652,1.580205553);(53.03857658,1.369383055);(55.01784114,1.131874973);(55.05422664,1.709592444);(57.06987671,2.589913086);(63.02292652,2.175523187);(71.08552677,1.360654317);(75.02292652,2.735491553);(77.00219107,1.091563458);(85.10117684,1.128029929);(87.02292652,1.463917985);(101.0385766,2.121434597);(111.1168269,1.852034844);(115.0542266,2.20959378);(125.132477,1.712418586);(129.0698767,1.666141428);(139.148127,1.882119713);(143.0855268,1.666141428);(149.132477,1.112300828);(151.148127,1.948977642);(159.1168269,1.398342797);(161.132477,1.112300828);(163.148127,1.948977642);(171.1168269,1.773009802);(173.132477,1.983441939);(175.148127,1.514312087);(185.132477,1.696707296) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (55.0189383,2.207199553);(57.03458836,2.406554081);(187.1492242,4.844184509);(215.1441388,1.821808836);(217.1597889,2.47827659);(243.1754389,73.85521182) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (39.02402368,0.9446937866);(55.0189383,6.288022236);(57.03458836,2.200556402);(119.0502384,1.420055989);(125.1335741,1.085796307);(139.1492242,2.049673149);(185.1335741,1.651960095);(187.1492242,12.19699254);(199.1492242,1.036353359);(213.1284887,2.321259863);(215.1441388,6.402823178);(217.1597889,2.803906404);(225.1648743,2.721841885);(227.1441388,1.280201753);(243.1754389,35.91055598) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (25.00837361,1.053994752);(39.02402368,1.917062779);(41.00328823,1.473436476);(49.00837361,2.06092481);(51.02402368,1.31669235);(55.0189383,5.735605642);(57.03458836,1.408242664);(63.02402368,2.126831661);(67.0189383,1.894396602);(77.00328823,1.115282819);(91.0189383,1.905620867);(105.0345884,1.443480397);(109.102274,1.121779086);(111.1179241,1.374651728);(115.0189383,1.087894959);(117.0345884,1.095736153);(119.0502384,1.063008805);(123.1179241,2.02826208);(125.1335741,2.349488173);(135.1179241,1.284389478);(137.1335741,2.728633945);(139.1492242,3.020250716);(173.1335741,1.260023414);(175.1492242,1.086617649);(183.1179241,1.20486641);(185.1335741,2.507012845);(187.1492242,3.838980019);(201.1284887,1.230946422);(215.1441388,2.089446253);(227.1441388,3.243864824);(243.1754389,1.137420407) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Caraway | Herbs and Spices | Publications | Show | |
| Carrot | Vegetables, Root vegetables | Publications | Show | |
| Celeriac | Vegetables, Root vegetables | Publications | Show | |
| Celery stalks | Vegetables, Other vegetables | Publications | Show | |
| Chervil | Herbs and Spices | Publications | Show | |
| Dill | Herbs and Spices | Publications | Show | |
| Fennel | Herbs and Spices | Publications | Show | |
| Ginseng | Herbs and Spices | Publications | Show | |
| Parsley | Herbs and Spices | Publications | Show | |
| Parsnip | Vegetables, Root vegetables | 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