Falcarindiol 8-methyl ether
precursor
Showing entry for Falcarindiol 8-methyl ether
Identification
- PhytoHub ID
- PHUB001866
- Name
- Falcarindiol 8-methyl ether
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 274.404
- Monoisotopic Mass
- 274.193280077
- Chemical Formula
- C18H26O2
- IUPAC Name
- (3R,9Z)-8-methoxyheptadeca-1,9-dien-4,6-diyn-3-ol
- InChI Key
- ATAPIWUGAQVIQM-DRGUFAJJSA-N
- InChI Identifier
InChI=1S/C18H26O2/c1-4-6-7-8-9-10-11-15-18(20-3)16-13-12-14-17(19)5-2/h5,11,15,17-19H,2,4,6-10H2,1,3H3/b15-11-/t17-,18?/m1/s1
- SMILES
CCCCCCC\C=C/C(OC)C#CC#C[C@H](O)C=C
- Structure
Structure for Falcarindiol 8-methyl ether
Calculated Properties
- Solubility (ALOGPS)
- 3.73e-03 g/l
- LogS (ALOGPS)
- -4.87
- LogP (ALOGPS)
- 5.08
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 12
- Polar Surface Area
- 29.46
- Refractivity
- 87.3769
- Polarizability
- 34.73027429068578
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -3.5859669664010796
- pKa (strongest acidic)
- 13.200349871053772
- Number of Rings
- 0
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
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
- ["Dialkyl ethers", "Hydrocarbon derivatives", "Secondary alcohols"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Alcohol", "Aliphatic acyclic compound", "Dialkyl ether", "Ether", "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 | (43.05422664,0.6432261266);(57.0334912,0.9596145587);(57.06987671,0.6355525455);(71.08552677,0.6227383597);(85.10117684,0.6136574312);(93.0334912,0.9210640933);(99.1168269,0.608489209);(105.0334912,0.8291347133);(109.1011768,0.6280065218);(111.1168269,2.074564104);(113.132477,1.884786041);(125.132477,0.8987994364);(161.0597059,0.9785347523);(163.075356,1.028590486);(193.1586917,0.6127885773);(203.1066561,0.5726563787);(205.1586917,1.006911956);(217.1223062,0.5850620931);(217.1586917,1.288270556);(231.1379563,0.5850620931);(243.1743418,2.876276583);(245.1536063,1.82710347);(245.1899918,0.6974019057);(247.1692564,2.264390493);(249.1849065,0.6187619844);(257.1899918,9.673386484);(259.1692564,0.6803839168);(275.2005565,43.83202554) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (39.02292652,1.599453508);(41.03857658,1.390416776);(43.05422664,1.814941282);(55.05422664,1.019417414);(57.0334912,2.131884087);(57.06987671,1.714783369);(71.08552677,1.576343804);(81.0334912,1.303016225);(85.10117684,1.36137675);(91.01784114,1.269090624);(93.0334912,2.609528979);(99.1168269,1.279051437);(109.1011768,2.873013295);(111.1168269,4.720496319);(113.132477,1.903419153);(149.0597059,1.716812313);(169.1586917,2.252817511);(175.075356,1.050103288);(189.0910061,1.100192739);(193.1586917,1.35770372);(201.1273916,1.357716725);(203.1066561,1.160570213);(203.1430416,1.535817571);(205.1586917,2.734153774);(217.1223062,1.300381598);(217.1586917,2.145089511);(219.1743418,1.630034465);(231.1379563,1.300381598);(243.1743418,1.941048088);(257.1899918,2.276690271);(275.2005565,6.088252395) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (39.02292652,3.443230811);(41.03857658,4.60759943);(43.05422664,5.364709066);(49.00727645,1.803574284);(51.02292652,1.052864944);(53.03857658,1.601337306);(55.01784114,1.103989821);(55.05422664,2.340323202);(57.06987671,3.646028588);(63.02292652,0.9897244838);(69.06987671,1.493607424);(71.08552677,2.848545201);(73.00727645,1.366401324);(75.02292652,1.264925866);(77.00219107,1.053545536);(85.10117684,1.427054924);(97.10117684,1.024453808);(105.0334912,1.257778569);(111.1168269,3.194889963);(113.132477,0.981906902);(131.0491413,1.275307873);(145.0647913,1.284083783);(191.1430416,1.024453808);(193.1586917,1.79980731);(201.1273916,1.630660114);(203.1430416,1.82679415);(215.1430416,1.562705166);(217.1223062,1.667994656);(231.1379563,1.667994656);(243.1743418,1.844624069);(259.1692564,1.441146249) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (57.03458836,2.222492953);(105.0345884,3.05747348);(125.1335741,3.503936929);(217.1597889,3.913973165);(247.1703536,2.145790164);(273.1860036,66.10670718) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (39.02402368,0.7861209322);(55.0189383,5.153581491);(57.03458836,1.749713937);(67.0189383,0.5910664103);(69.03458836,0.7123334835);(105.0345884,2.101665857);(117.0345884,0.9348019266);(125.1335741,2.91781508);(137.1335741,0.960535174);(147.045153,2.024211633);(149.0608031,1.059843104);(159.045153,0.6065438159);(161.0608031,0.7008868839);(163.0764532,1.001183974);(165.1284887,0.6623601093);(167.1441388,1.836491081);(169.1597889,1.111130845);(185.1335741,0.7316709435);(187.1492242,0.7301624904);(201.1284887,2.715255597);(215.1441388,2.004586062);(217.1597889,6.588446618);(231.1390534,1.16871656);(241.1597889,1.225647391);(243.1390534,1.620387482);(243.1754389,1.183433991);(245.1547035,4.205084736);(247.1703536,1.726881761);(255.1754389,1.719239753);(257.1547035,4.82026758);(273.1860036,25.00461208) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (39.02402368,1.311558936);(49.00837361,1.660269539);(51.02402368,0.9650516934);(55.0189383,5.379934881);(57.03458836,1.5730617);(67.0189383,1.388689501);(105.0345884,1.863538829);(109.102274,1.068763034);(111.1179241,1.312876826);(117.0345884,1.213101342);(123.1179241,1.490798623);(125.1335741,2.867920472);(131.0502384,1.481954583);(133.029503,1.313982669);(137.1335741,1.375515249);(147.045153,2.292034419);(149.1335741,1.673200348);(153.1284887,1.183677804);(165.1284887,1.368076236);(185.1335741,1.738300226);(187.1492242,1.884085482);(189.1284887,1.046613448);(201.1284887,4.056705056);(203.1441388,1.748271241);(215.1441388,2.254410131);(217.1597889,1.996212372);(227.1441388,1.566087766);(229.1234034,1.316308164);(231.1390534,1.953497111);(243.1754389,1.232643297);(257.1547035,4.610516647) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Celeriac | 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