Oenanthetol acetate
precursor
Showing entry for Oenanthetol acetate
Identification
- PhytoHub ID
- PHUB001864
- Name
- Oenanthetol acetate
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 284.399
- Monoisotopic Mass
- 284.177630013
- Chemical Formula
- C19H24O2
- IUPAC Name
- (2E,8E,10E)-heptadeca-2,8,10-trien-4,6-diyn-1-yl acetate
- InChI Key
- DYZRQRYBGTXIBN-LXIBMNCBSA-N
- InChI Identifier
InChI=1S/C19H24O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19(2)20/h8-11,16-17H,3-7,18H2,1-2H3/b9-8+,11-10+,17-16+
- SMILES
CCCCCC\C=C\C=C\C#CC#C\C=C\COC(C)=O
- Structure
Structure for Oenanthetol acetate
Calculated Properties
- Solubility (ALOGPS)
- 2.33e-03 g/l
- LogS (ALOGPS)
- -5.09
- LogP (ALOGPS)
- 6.05
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 12
- Polar Surface Area
- 26.3
- Refractivity
- 93.018
- Polarizability
- 36.454539479587254
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -7.004480795618578
- pKa (strongest acidic)
- Not Available
- 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 alcohol esters
- Direct Parent Name
- Fatty alcohol esters
- Alternative Parent Names
- ["Carbonyl compounds", "Carboxylic acid esters", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Aliphatic acyclic compound", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Fatty alcohol ester", "Hydrocarbon derivative", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (15.02292652,0.7796619527);(41.00219107,0.8436548622);(43.01784114,3.251561085);(43.05422664,0.5165102891);(57.06987671,0.5084087601);(61.02840582,3.072297569);(85.10117684,0.4983427806);(87.04405588,0.9243501557);(97.10117684,0.9003819421);(99.1168269,0.6683617397);(111.1168269,0.4985788796);(123.1168269,0.911475751);(125.132477,0.6765967753);(137.132477,0.5031963191);(149.132477,0.5031963191);(159.0440559,0.8162030808);(161.0597059,0.5453388078);(161.132477,0.5031963191);(173.132477,0.5031963191);(185.0597059,0.8273891105);(185.132477,0.5031963191);(187.075356,0.5453388078);(195.1168269,0.5242815952);(197.132477,1.938456781);(199.148127,1.598203675);(211.148127,0.568854085);(223.148127,2.389757542);(225.1637771,15.89184932);(243.1743418,3.994929859);(267.1743418,1.487089913);(285.1849065,30.59600624) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (39.02292652,0.8099281809);(41.03857658,0.888949751);(43.01784114,1.375359869);(43.05422664,1.354778832);(49.00727645,0.8561699753);(57.06987671,1.251247585);(61.02840582,1.534909319);(71.08552677,1.180630766);(73.00727645,0.9397126036);(85.10117684,1.13118333);(95.08552677,1.758175498);(97.10117684,1.427824445);(99.1168269,0.9162503154);(111.1168269,1.111025122);(121.1011768,1.881424402);(123.1168269,1.559077267);(125.132477,1.000476664);(137.132477,1.18890849);(149.132477,1.18890849);(157.0284058,1.065349649);(159.0440559,0.9848909699);(161.132477,1.18890849);(173.132477,1.18890849);(181.1011768,1.100711768);(185.0597059,1.056071761);(185.132477,1.18890849);(197.132477,1.719868772);(223.148127,1.960419416);(225.1637771,15.33872847);(243.1743418,3.333419713);(285.1849065,2.680171991) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (39.02292652,1.516826556);(41.03857658,4.017769542);(43.01784114,4.13000555);(43.05422664,3.57712716);(49.00727645,1.878766777);(55.05422664,1.672264002);(57.06987671,2.027396053);(71.08552677,1.259499889);(73.00727645,2.22562844);(99.02292652,1.093615165);(109.1011768,1.000109876);(123.1168269,1.318942884);(135.1168269,1.000109876);(137.132477,1.628358367);(139.0542266,1.141956584);(147.1168269,1.000109876);(149.132477,1.628358367);(153.0698767,1.141956584);(159.1168269,1.000109876);(161.132477,1.628358367);(167.0855268,1.28361393);(171.1168269,1.000109876);(173.132477,1.628358367);(181.1011768,1.921269371);(185.0597059,1.199480432);(185.132477,1.628358367);(197.132477,2.063904962);(199.148127,1.603742858);(211.148127,1.992162864);(223.148127,1.482808864);(225.1637771,1.236973354) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (41.00328823,16.15253057);(59.01385292,13.93045091);(211.1492242,1.245109349);(223.1492242,9.29536836);(241.1597889,7.799843714);(283.1703536,44.0864836) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (41.00328823,11.65188861);(59.01385292,51.61146365);(211.1492242,3.630065232);(223.1492242,5.906262953);(241.1597889,4.399317318);(283.1703536,9.896333065) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00328823,20.10987588);(43.0189383,2.587579377);(59.01385292,39.32020848);(97.102274,0.6729407582);(195.1179241,0.9661363167);(197.1335741,1.15991192);(207.1179241,1.296011426);(209.1335741,1.945384067);(211.1492242,2.667161745);(221.1335741,1.289557523);(223.1492242,4.986435399);(241.1597889,2.173405083);(267.1390534,0.8576088399) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Dill | Herbs and Spices | 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