16-A1-phytoprostane
precursor
Showing entry for 16-A1-phytoprostane
Identification
- PhytoHub ID
- PHUB000203
- Name
- 16-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
- 8-{2-[(1E)-3-hydroxypent-1-en-1-yl]-5-oxocyclopent-3-en-1-yl}octanoic acid
- InChI Key
- OXXJZDJLYSMGIQ-ZRDIBKRKSA-N
- InChI Identifier
InChI=1S/C18H28O4/c1-2-15(19)12-10-14-11-13-17(20)16(14)8-6-4-3-5-7-9-18(21)22/h10-16,19H,2-9H2,1H3,(H,21,22)/b12-10+
- SMILES
CCC(O)\C=C\C1C=CC(=O)C1CCCCCCCC(O)=O
- Structure
Structure for 16-A1-phytoprostane
Calculated Properties
- Solubility (ALOGPS)
- 5.39e-02 g/l
- LogS (ALOGPS)
- -3.76
- LogP (ALOGPS)
- 3.47
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 11
- Polar Surface Area
- 74.6
- Refractivity
- 88.77129999999998
- Polarizability
- 36.14223468363706
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -1.710293909086898
- pKa (strongest acidic)
- 4.784583704739449
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- PubChem
- 24978539
- Chemistry Dashboard
- DTXSID2042644
- PeakForestCompound
- 000184
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
- Eicosanoids
- Direct Parent Name
- Prostaglandins and related compounds
- Alternative Parent Names
- ["Carboxylic acids", "Cyclic ketones", "Hydrocarbon derivatives", "Hydroxy fatty acids", "Medium-chain fatty acids", "Medium-chain hydroxy acids and derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Secondary alcohols"]
- 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", "Medium-chain fatty acid", "Medium-chain hydroxy acid", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Prostaglandin skeleton", "Secondary alcohol"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (27.02292522,2.532474827);(29.03857442,5.560640626);(41.03857442,1.82954918);(44.99710422,14.93138232);(59.04913772,2.418958855);(71.01275342,1.933848237);(99.04405182,2.08708471);(113.059701,2.064649761);(127.0753502,2.088876813);(165.0909994,3.411091318);(191.1066486,1.919555775);(193.1222978,2.555620968);(205.1222978,2.619041361);(207.137947,2.526892693);(219.137947,2.693413303);(221.1535962,2.498522577);(233.1535962,3.257753418);(235.1328611,1.83693215);(235.1692454,3.80981108);(247.1692454,1.950076161);(248.1406857,1.76365661);(249.1485103,4.240920253);(249.1848946,2.405201031);(250.1563349,2.685685303);(251.1641595,3.397006981);(262.1927192,2.064863402);(263.2005438,1.819030275);(278.151249,1.877412557);(279.1590736,2.324136886);(290.1876333,7.304736836);(291.1954579,5.591173732) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (53.03912516,0.6395116557);(55.05477522,0.6321189632);(69.03403978,0.7244106385);(71.04968984,0.9744608961);(73.06533991,0.9826597329);(97.06533991,0.940609535);(119.0496898,0.6341193646);(121.0653399,0.6989134262);(123.08099,1.003349141);(125.09664,1.213495739);(129.0915547,0.6728930304);(129.1279402,0.6418047151);(131.1435902,0.6297357851);(179.1072047,0.7186942933);(217.1228548,1.574853305);(219.1385048,0.8386923508);(221.1541549,0.7797956669);(231.1748904,1.191116373);(235.1334195,2.673438781);(237.1490695,1.95810193);(245.1905404,3.249613708);(247.169805,0.6086381194);(247.2061905,0.6336406051);(249.1490695,0.6394253035);(249.185455,1.699135025);(263.2011051,3.687836696);(273.185455,17.13669395);(279.1596342,0.8566361982);(281.1752843,0.7262926582);(291.1960197,31.88907188);(309.2065844,18.75024053) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (41.03912516,1.91047594);(51.0234751,2.873620386);(53.03912516,2.772149649);(83.08607535,1.791678817);(97.10172542,2.080968202);(109.0653399,2.651782397);(125.09664,2.181708927);(143.1072047,1.721571247);(153.0915547,1.618656648);(161.09664,1.956457587);(179.1072047,2.147541327);(191.1435902,2.979738459);(203.1435902,2.306502479);(217.1228548,2.832082882);(219.1385048,1.671396778);(231.1385048,2.198559166);(231.1748904,5.347501795);(233.1541549,4.059885833);(235.1334195,3.900571093);(235.169805,2.44738322);(237.1490695,2.185443015);(237.185455,1.703545006);(245.1905404,6.489807243);(247.2061905,2.042564545);(249.1490695,2.367312391);(249.185455,3.721664737);(251.1647196,1.746647762);(263.2011051,5.252448656);(273.185455,9.181235301);(291.1960197,10.05975252);(309.2065844,3.799345988) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (41.03912516,5.653650294);(51.0234751,7.400732347);(53.03912516,4.451867761);(55.05477522,4.641521721);(59.04968984,2.205139616);(65.03912516,3.205989748);(67.05477522,1.713778456);(69.07042529,2.732828927);(79.05477522,1.767959214);(81.07042529,2.273603891);(83.08607535,5.150495031);(93.07042529,2.74743846);(95.08607535,3.237003857);(97.10172542,3.562955503);(99.11737548,2.362001509);(107.0860754,1.939894262);(111.1173755,5.899825717);(113.1330255,2.512066409);(119.0496898,1.795670641);(133.0653399,2.245358233);(151.0759046,1.901405109);(153.0915547,7.24863398);(155.1072047,1.635443713);(157.1228548,2.166693373);(191.1435902,2.33496749);(203.1435902,2.996208965);(229.1592403,2.940423616);(231.1748904,3.628400158);(233.1541549,3.319663066);(237.185455,2.125721143);(247.2061905,2.202657792) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (29.03912516,0.1785379273);(57.03403978,0.3699834593);(59.01330434,1.61711177);(59.04968984,0.3421674393);(67.05477522,0.2260615424);(71.04968984,0.2466357529);(73.06533991,0.4506207493);(83.04968984,0.2504988066);(85.06533991,0.4786826269);(125.09664,0.2054036804);(141.0915547,0.1953141243);(143.1072047,0.4471527656);(147.08099,0.2877567059);(165.0915547,0.5875690529);(205.1592403,0.2174740433);(223.1334195,0.6485615105);(243.1748904,0.2991870551);(245.1905404,3.926697659);(247.1334195,0.2462019699);(247.169805,0.1831724447);(249.1490695,1.928808344);(261.1490695,0.2830579077);(261.185455,0.5889357598);(263.2011051,7.570493621);(265.1803697,0.2076147202);(271.169805,0.2195289348);(277.1439842,0.4887643837);(279.1596342,0.5746154179);(289.1803697,15.95006277);(291.1596342,0.2022543272);(307.1909343,60.58107273) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (41.00273965,0.6943922474);(44.99765427,0.9401381709);(57.03403978,1.525349389);(59.01330434,5.62407622);(59.04968984,0.7803331347);(69.03403978,1.193410991);(71.04968984,1.500170494);(73.06533991,2.234713978);(143.1072047,0.7698467966);(147.08099,1.499129439);(155.1072047,0.724057736);(165.0915547,2.193011423);(205.1592403,0.8425252055);(223.1334195,0.9621148769);(233.1541549,0.8760363241);(235.1334195,0.7607191391);(243.1748904,0.8162809992);(245.1905404,8.781941418);(247.169805,0.6902161448);(249.1490695,2.901777718);(259.169805,0.8807081963);(261.1490695,1.278483179);(261.185455,1.955586568);(263.1647196,1.28116553);(263.2011051,9.808731369);(271.169805,0.8777889046);(277.1439842,1.904203734);(279.1596342,1.200890625);(289.1803697,15.68307523);(291.1596342,1.889176515);(307.1909343,26.9299483) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (39.0234751,2.088046462);(41.00273965,5.923083121);(41.03912516,1.829425934);(44.99765427,2.873109752);(53.03912516,1.463418074);(55.01838972,1.741835832);(55.05477522,1.41999946);(57.03403978,6.459837047);(59.01330434,31.19483187);(59.04968984,1.752199427);(69.03403978,1.903168035);(71.04968984,3.83557016);(91.01838972,1.579989063);(97.06533991,1.756055016);(99.08098997,1.465938997);(123.08099,2.329049921);(125.09664,1.974562229);(147.08099,1.450221917);(149.0602545,1.484080603);(151.0759046,1.41582781);(161.0602545,2.254122116);(163.0759046,3.029355489);(165.0915547,5.104691186);(185.1177694,1.861966912);(233.1541549,2.049182818);(247.1334195,1.529861347);(247.169805,1.755333656);(259.169805,1.56364565);(261.1490695,1.683414927);(261.185455,1.471146627);(289.1803697,1.757028541) |
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