9-A1-phytoprostane
precursor
Showing entry for 9-A1-phytoprostane
Identification
- PhytoHub ID
- PHUB000211
- Name
- 9-A1-phytoprostane
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 308.418
- Monoisotopic Mass
- 308.198759382
- Chemical Formula
- C18H28O4
- IUPAC Name
- (10E)-11-(5-ethyl-4-oxocyclopent-2-en-1-yl)-9-hydroxyundec-10-enoic acid
- InChI Key
- MYTDGCAXWORFIK-ZRDIBKRKSA-N
- InChI Identifier
InChI=1S/C18H28O4/c1-2-16-14(11-13-17(16)20)10-12-15(19)8-6-4-3-5-7-9-18(21)22/h10-16,19H,2-9H2,1H3,(H,21,22)/b12-10+
- SMILES
CCC1C(\C=C\C(O)CCCCCCCC(O)=O)C=CC1=O
- Structure
Structure for 9-A1-phytoprostane
Calculated Properties
- Solubility (ALOGPS)
- 5.42e-02 g/l
- LogS (ALOGPS)
- -3.76
- LogP (ALOGPS)
- 3.46
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 11
- Polar Surface Area
- 74.6
- Refractivity
- 88.77129999999998
- Polarizability
- 36.27243685932647
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -1.5972322507877652
- pKa (strongest acidic)
- 4.6767455123098305
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- Miscellaneous phytochemicals
- Class
- Phytoprostanes
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Fatty Acyls
- Super-class
- Lipids and lipid-like molecules
- Sub-class
- Fatty acids and conjugates
- Direct Parent Name
- Long-chain fatty acids
- Alternative Parent Names
- ["Carboxylic acids", "Cyclic ketones", "Hydrocarbon derivatives", "Hydroxy fatty acids", "Monocarboxylic acids and derivatives", "Organic oxides", "Secondary alcohols", "Unsaturated fatty acids"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Alcohol", "Aliphatic homomonocyclic compound", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Cyclic ketone", "Hydrocarbon derivative", "Hydroxy fatty acid", "Ketone", "Long-chain fatty acid", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Secondary alcohol", "Unsaturated fatty acid"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (41.03857442,2.329250074);(44.99710422,10.54312124);(95.04913772,2.075719241);(99.04405182,2.048912651);(109.0647869,2.04402201);(113.059701,2.026888031);(121.0647869,3.063727022);(123.0804361,2.495236189);(127.0753502,3.260731895);(128.0831748,2.533873581);(129.0909994,1.967334267);(133.0647869,3.852910828);(135.0804361,7.066520077);(136.0882607,2.849759825);(137.0960853,4.212269314);(147.0804361,3.711693061);(163.0753502,2.158299576);(164.0831748,4.324437663);(165.0909994,4.116112858);(166.098824,2.067902034);(193.1222978,2.508879543);(207.137947,2.480676699);(221.1535962,2.452825463);(233.1535962,2.312992981);(235.1692454,2.883774514);(247.1692454,1.914409942);(249.1848946,2.361210735);(262.1927192,2.027097764);(279.1590736,2.24216592);(290.1876333,3.313537918);(291.1954579,6.753707084) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (41.03912516,0.6817742136);(43.05477522,0.5568358597);(109.0653399,0.5867998087);(119.0496898,1.628624286);(121.0653399,4.102485016);(123.08099,2.569378406);(125.09664,1.205013229);(135.08099,0.8862515971);(143.1072047,0.5483182995);(167.1072047,0.8195401201);(169.1228548,0.8658206179);(185.1177694,0.6777509947);(187.1334195,0.6989780078);(193.1228548,0.7264338814);(219.1385048,0.7303998202);(221.1541549,0.8782849248);(231.1748904,1.127792005);(235.1334195,0.5539642052);(237.1490695,0.6314717947);(239.1647196,0.5891629036);(245.1905404,3.164504708);(247.169805,0.5998566981);(247.2061905,0.6225847721);(249.185455,1.682072078);(263.1647196,0.5627433603);(263.2011051,3.612893048);(273.185455,17.01250427);(281.1752843,0.6730111062);(291.1960197,31.70447192);(293.1752843,0.6493772853);(309.2065844,18.65090076) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (41.03912516,2.667614258);(43.05477522,2.368123739);(45.07042529,1.606140385);(83.08607535,2.119810323);(97.10172542,1.903435511);(109.0653399,1.836253114);(111.08099,1.890732089);(119.0496898,5.891045201);(121.0653399,6.841511889);(123.08099,3.553950105);(125.09664,2.052640068);(135.08099,2.970806697);(137.09664,1.550744029);(143.1072047,1.621352135);(165.0915547,2.829388589);(167.1072047,2.516610366);(205.1228548,1.833670346);(207.1385048,1.605750853);(221.1541549,1.552551935);(231.1748904,4.266692862);(233.1541549,2.952183341);(235.169805,2.262484206);(245.1905404,6.210653986);(247.2061905,1.875867736);(249.185455,3.240566955);(259.169805,1.462733274);(263.1647196,1.950188645);(263.2011051,4.99996981);(273.185455,8.676006996);(291.1960197,9.36855244);(309.2065844,3.521968113) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (27.0234751,1.742574821);(41.03912516,16.39572056);(43.05477522,12.5856182);(45.07042529,1.954651853);(51.0234751,5.24036548);(53.03912516,1.938264699);(55.05477522,2.159420856);(65.03912516,3.419361176);(69.07042529,2.596525548);(83.08607535,4.172494687);(97.10172542,4.041771927);(121.0653399,3.079406129);(143.1072047,3.551202079);(149.09664,1.851840351);(167.1435902,2.798356958);(169.1228548,1.598937334);(175.1122901,2.649633162);(189.0915547,1.662687223);(189.1279402,1.762538924);(191.1072047,1.854832408);(197.1541549,1.617423638);(217.1228548,1.673484408);(219.1385048,2.021293075);(221.1541549,1.963360812);(229.1592403,3.335411032);(233.1541549,2.868631558);(235.169805,1.72459531);(237.185455,1.649388049);(243.1960197,1.844982545);(247.169805,1.749180342);(247.2061905,2.496044849) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (17.00273965,0.1671846024);(43.05477522,0.1697279912);(53.00273965,0.1561668016);(59.01330434,1.601975001);(99.11737548,0.2152287669);(109.0653399,0.7686765783);(133.0653399,0.2367972492);(135.08099,2.307994893);(141.0915547,0.2352980965);(143.1072047,1.899663209);(163.0759046,0.3629563432);(165.0915547,0.3288431652);(171.1021193,0.3301107192);(173.1177694,0.29422533);(181.1228548,0.2476726922);(185.1177694,0.2234566498);(187.1334195,0.3457823484);(197.1177694,0.2476808163);(199.1334195,0.4727786594);(243.1748904,0.298867292);(245.1905404,3.88976201);(247.169805,0.167977031);(261.1490695,0.2870632715);(261.185455,0.5832754434);(263.2011051,7.471927487);(265.1439842,0.1524340762);(265.1803697,0.2052791552);(271.169805,0.2182681932);(279.1596342,0.5731323904);(289.1803697,15.82287087);(307.1909343,59.71692287) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (41.00273965,0.6956337666);(41.03912516,0.9249342907);(44.99765427,0.9352696265);(59.01330434,5.675891409);(99.11737548,0.8333444728);(109.0653399,1.431481997);(121.0653399,1.065310348);(123.08099,0.7716518235);(135.08099,4.426229499);(143.1072047,2.812181703);(163.0759046,1.415419785);(165.0915547,0.7374562672);(169.1228548,0.8455175171);(171.1021193,1.069632552);(179.1072047,0.6835010407);(183.1021193,1.116651595);(185.1177694,1.18523457);(187.1334195,1.468395295);(235.169805,0.7055489449);(243.1748904,0.8369694698);(245.1905404,8.914650353);(259.169805,0.880864891);(261.1490695,1.339783002);(261.185455,1.984983673);(263.1647196,1.164186349);(263.2011051,9.776577576);(271.169805,0.9146787729);(279.1596342,1.562407881);(289.1803697,15.82911231);(291.1596342,1.430080749);(307.1909343,26.56641847) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (39.0234751,2.356721734);(41.00273965,6.832372461);(41.03912516,2.515234067);(43.01838972,1.715245143);(43.05477522,2.444324942);(44.99765427,3.013610031);(59.01330434,37.33253405);(71.04968984,2.047519882);(107.0496898,1.546443383);(109.0653399,2.233921577);(119.0496898,1.393543664);(121.0653399,1.853053289);(127.1122901,1.722598724);(135.08099,2.305119846);(147.08099,1.695739807);(155.1072047,1.422770579);(161.09664,1.394864936);(163.0759046,2.403365715);(165.0915547,1.395737912);(167.1072047,1.47417253);(169.1228548,1.863011556);(177.0915547,1.377982036);(233.1541549,2.483101977);(235.169805,2.518975821);(259.169805,1.661321554);(261.1490695,1.902088793);(261.185455,2.810665161);(263.1647196,1.550148566);(277.1803697,1.453577033);(279.1596342,1.398096166);(289.1803697,1.882137066) |
Food Sources
No food source information available
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