Falcarindiol
precursor
Showing entry for Falcarindiol
Identification
- PhytoHub ID
- PHUB001862
- Name
- Falcarindiol
- Systematic Name
- Not Available
- Synonyms
- Falcalindiol
- CAS Number
- 55297-87-5
- Average Mass
- 260.377
- Monoisotopic Mass
- 260.177630013
- Chemical Formula
- C17H24O2
- IUPAC Name
- (3R,8S,9Z)-heptadeca-1,9-dien-4,6-diyne-3,8-diol
- InChI Key
- QWCNQXNAFCBLLV-YWALDVPYSA-N
- InChI Identifier
InChI=1S/C17H24O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14,16-19H,2-3,5-9H2,1H3/b14-10-/t16-,17+/m1/s1
- SMILES
CCCCCCC\C=C/[C@H](O)C#CC#C[C@H](O)C=C
- Structure
Structure for Falcarindiol
Calculated Properties
- Solubility (ALOGPS)
- 7.39e-03 g/l
- LogS (ALOGPS)
- -4.55
- LogP (ALOGPS)
- 4.40
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 11
- Polar Surface Area
- 40.46
- Refractivity
- 82.6257
- Polarizability
- 32.385974847211145
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -3.4532485953458125
- pKa (strongest acidic)
- 13.025443773649998
- Number of Rings
- 0
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- Miscellaneous phytochemicals
- Class
- Not Available
- 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
- Not Available
- 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 | (43.05422664,0.6173948165);(57.0334912,0.9303754155);(57.06987671,0.6095526054);(71.08552677,0.598041831);(85.10117684,0.5895161394);(93.0334912,0.8707756266);(99.1168269,0.5839069047);(105.0334912,1.167901478);(109.1011768,0.5790976698);(111.1168269,1.899085706);(113.132477,1.726915091);(125.132477,1.305545851);(135.0440559,0.8134267411);(147.0440559,0.7555867798);(149.0597059,0.7503230601);(155.1430416,0.9179527308);(179.1430416,0.5613288132);(189.0910061,0.5403435588);(191.1430416,0.8950060526);(203.1430416,1.156517928);(217.1223062,0.5403435588);(225.1637771,0.6960889565);(231.1379563,1.683180314);(233.1536063,2.091314464);(235.1692564,0.7101368597);(243.1743418,17.5080015);(261.1849065,39.09843471) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (39.02292652,1.526657677);(41.03857658,1.309468502);(43.05422664,1.703218882);(57.0334912,2.033934358);(57.06987671,1.615884871);(71.08552677,1.482029333);(77.00219107,1.185831996);(81.0334912,1.121892722);(85.10117684,1.27240188);(91.01784114,1.192064681);(93.0334912,2.239178153);(99.1168269,1.145223874);(105.0334912,2.442955859);(109.1011768,2.598540212);(111.1168269,3.844800748);(113.132477,1.638354405);(125.132477,2.871807718);(127.148127,1.490913271);(135.0440559,1.432827014);(155.1430416,2.016057246);(179.1430416,1.143258335);(187.1117415,1.235699151);(189.0910061,1.189395822);(189.1273916,1.154498531);(191.1430416,2.381254558);(203.1066561,1.189395822);(203.1430416,1.868606652);(205.1586917,1.164040084);(217.1223062,1.189395822);(243.1743418,3.769252151);(261.1849065,5.241897504) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (39.02292652,3.239122401);(41.03857658,4.673602529);(43.05422664,4.899179253);(49.00727645,2.81919311);(51.02292652,1.134979824);(53.03857658,1.517284978);(55.01784114,1.191869181);(55.05422664,2.393095012);(57.06987671,3.459303272);(67.05422664,1.189980585);(69.06987671,1.7516764);(71.08552677,2.581095291);(73.00727645,1.347113382);(75.02292652,1.160724695);(77.00219107,1.866752003);(79.01784114,1.05304318);(85.10117684,1.178281423);(87.02292652,1.253768777);(103.0178411,1.177911516);(105.0334912,1.348994553);(111.1168269,1.084394547);(117.0334912,1.083014531);(123.1168269,1.46405178);(125.132477,4.547122284);(171.1168269,1.361549711);(173.132477,1.018297308);(183.1168269,1.200441486);(187.1117415,1.546207341);(189.0910061,1.562694358);(203.1066561,1.562694358);(217.1223062,1.562694358) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (57.03458836,2.08728462);(105.0345884,3.804143966);(125.1335741,4.367814785);(155.1441388,2.005332817);(203.1441388,3.692632652);(233.1547035,2.048187481);(241.1597889,2.665429532);(259.1703536,61.23262672) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (39.02402368,0.7306571511);(49.00837361,1.327836659);(55.0189383,4.614570084);(57.03458836,1.45086636);(77.00328823,1.348468323);(79.0189383,1.516993346);(87.02402368,0.816961817);(103.0189383,0.9368167443);(105.0345884,6.299650414);(123.1179241,1.19750621);(125.1335741,9.253062984);(133.029503,2.975179232);(135.045153,1.160180899);(149.0608031,0.9597652338);(153.1284887,3.809740543);(155.1441388,1.32943368);(185.1335741,0.8338727428);(201.1284887,0.9089415102);(203.1441388,6.36737676);(215.1441388,1.05078311);(229.1234034,1.597218856);(231.1390534,3.839770557);(233.1547035,1.660366447);(241.1597889,3.195918606);(243.1390534,0.8132775334);(259.1703536,20.57899834) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (25.00837361,0.9112089743);(29.00328823,1.279116108);(39.02402368,1.645768645);(41.00328823,1.864480919);(49.00837361,4.200955872);(51.02402368,1.188994992);(55.0189383,5.176726042);(57.03458836,1.048322573);(67.0189383,1.323855201);(77.00328823,3.221354959);(79.0189383,2.815552682);(91.0189383,2.101185143);(101.0032882,0.9209959112);(103.0189383,1.267004991);(105.0345884,2.845427479);(107.0138529,0.9367948287);(109.102274,1.350533461);(111.1179241,1.795435193);(119.0138529,1.075028124);(121.102274,0.9209959112);(123.1179241,2.138098896);(125.1335741,5.250484994);(133.029503,1.555672682);(153.1284887,2.166437862);(163.1128387,0.9673001079);(165.1284887,1.179691361);(201.1284887,0.9133167889);(203.1441388,2.163370165);(215.1441388,0.9229812643);(231.1390534,1.426008063);(243.1390534,1.954300717) |
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 | |
| 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