16-H1-phytoprostane
precursor
Showing entry for 16-H1-phytoprostane
Identification
- PhytoHub ID
- PHUB000198
- Name
- 16-H1-phytoprostane
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 326.433
- Monoisotopic Mass
- 326.209324066
- Chemical Formula
- C18H30O5
- IUPAC Name
- 8-{6-[(1E)-3-hydroxypent-1-en-1-yl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl}octanoic acid
- InChI Key
- TZQUATAURWLGJI-ZHACJKMWSA-N
- InChI Identifier
InChI=1S/C18H30O5/c1-2-13(19)10-11-15-14(16-12-17(15)23-22-16)8-6-4-3-5-7-9-18(20)21/h10-11,13-17,19H,2-9,12H2,1H3,(H,20,21)/b11-10+
- SMILES
CCC(O)\C=C\C1C2CC(OO2)C1CCCCCCCC(O)=O
- Structure
Structure for 16-H1-phytoprostane
Calculated Properties
- Solubility (ALOGPS)
- 7.39e-02 g/l
- LogS (ALOGPS)
- -3.65
- LogP (ALOGPS)
- 3.41
- Hydrogen Acceptors
- 5
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 11
- Polar Surface Area
- 75.99000000000001
- Refractivity
- 87.72329999999998
- Polarizability
- 37.246453966524925
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -1.741533217492416
- pKa (strongest acidic)
- 4.721786848546526
- Number of Rings
- 2
- 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
- Eicosanoids
- Direct Parent Name
- Prostaglandins and related compounds
- Alternative Parent Names
- ["1,2-dioxanes", "1,2-dioxolanes", "Carbonyl compounds", "Carboxylic acids", "Dialkyl peroxides", "Heterocyclic fatty acids", "Hydrocarbon derivatives", "Hydroxy fatty acids", "Medium-chain fatty acids", "Medium-chain hydroxy acids and derivatives", "Monocarboxylic acids and derivatives", "Oxacyclic compounds", "Secondary alcohols"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Alcohol", "Aliphatic heteropolycyclic compound", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Dialkyl peroxide", "Heterocyclic fatty acid", "Hydrocarbon derivative", "Hydroxy fatty acid", "Medium-chain fatty acid", "Medium-chain hydroxy acid", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Ortho-dioxane", "Ortho-dioxolane", "Oxacycle", "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 | (27.02292522,2.552892962);(29.03857442,5.880257618);(44.99710422,12.70882375);(59.04913772,3.589106966);(72.02057802,4.801357122);(73.02840262,2.621544138);(99.04405182,1.844003297);(113.059701,1.824181333);(127.0753502,1.874447781);(155.1066486,1.984845081);(169.0859135,3.526442837);(181.0859135,2.262680692);(197.1172119,1.875574294);(211.1328611,2.25246979);(225.1485103,3.674793354);(227.1277752,2.731388861);(228.1355998,1.838371869);(237.1485103,2.503911479);(239.1641595,2.202235362);(251.1641595,3.014896715);(253.1798087,6.156635462);(254.1876333,2.090786407);(267.1590736,3.204206586);(267.1954579,2.120066204);(268.1668982,2.304858918);(280.2032825,1.820111207);(294.2189317,1.913363788);(296.1618123,1.853614432);(297.1696369,2.240883289);(308.1981966,6.135722973);(309.2060212,4.595525436) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (53.03912516,0.6421890542);(55.05477522,0.6542404896);(69.03403978,0.7814184706);(71.04968984,1.043897576);(73.06533991,1.051603062);(85.06533991,0.659944193);(95.04968984,0.6742210566);(97.06533991,1.383931775);(99.08098997,1.140677728);(129.0915547,0.7502067345);(143.1072047,1.109215773);(165.0915547,0.5562102185);(197.1177694,0.7578895959);(223.1334195,0.5761319933);(225.1490695,0.558914787);(235.1334195,1.430515273);(237.1490695,0.9028691617);(239.1647196,0.8356305199);(249.185455,1.143859488);(253.1439842,2.950584306);(255.1596342,2.003094022);(263.2011051,3.132084287);(267.1596342,0.5853547219);(267.1960197,1.635239481);(281.2116698,3.92446199);(291.1960197,13.79501931);(291.1960197,1.148831098);(297.1701989,0.9011148374);(309.2065844,31.6544193);(309.2065844,1.035957387);(327.2171491,20.58027231) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (41.03912516,2.286674774);(51.0234751,1.985704428);(53.03912516,2.373182917);(67.05477522,2.506181708);(77.03912516,2.774783043);(81.07042529,1.976024097);(83.08607535,2.834990709);(85.06533991,2.283683655);(95.04968984,3.027995472);(97.06533991,2.626032876);(97.10172542,1.919311463);(99.08098997,2.755523717);(129.0915547,1.916962827);(143.1072047,2.609577766);(153.0915547,3.953848589);(155.1072047,2.473490952);(197.1177694,1.991619819);(207.1385048,1.963925037);(209.1541549,2.482950365);(221.1541549,2.245784041);(235.169805,2.530012906);(249.185455,3.636811407);(253.1439842,3.451491063);(263.2011051,5.395068997);(267.1960197,2.980449447);(281.2116698,5.29772589);(291.1960197,5.626575327);(291.1960197,6.504772307);(309.2065844,8.461220345);(309.2065844,3.301829362);(327.2171491,3.825794696) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (27.0234751,2.131186939);(29.03912516,2.231218847);(41.03912516,9.273235271);(53.03912516,1.781575556);(55.01838972,2.52535788);(55.05477522,3.623477314);(57.03403978,1.799904985);(59.04968984,2.379420009);(67.05477522,2.440194404);(69.03403978,2.164390434);(69.07042529,3.239889196);(77.03912516,5.19801805);(79.05477522,2.927043734);(81.07042529,5.678095225);(83.08607535,6.439870062);(85.10172542,1.866871984);(95.04968984,12.20230587);(97.06533991,4.088765508);(97.10172542,3.890765949);(99.08098997,3.025276362);(101.09664,1.842342465);(111.1173755,2.748061333);(129.0915547,1.400056356);(153.0915547,2.275587387);(155.1072047,2.046425918);(191.1072047,1.389485097);(193.1228548,1.711699341);(195.1385048,1.835100983);(207.1385048,1.661239179);(209.1541549,2.179896315);(221.1541549,2.003242042) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (17.00273965,0.1708290345);(29.03912516,0.1803776014);(57.03403978,0.3756878997);(59.01330434,1.627344342);(59.04968984,0.3468215615);(67.05477522,0.2505232722);(71.04968984,0.2496723837);(73.06533991,0.4569532281);(83.04968984,0.1973266622);(85.06533991,0.3888781179);(223.169805,0.2130306217);(241.1439842,0.7058788685);(251.1647196,0.1893605539);(253.1803697,0.9823888823);(261.185455,0.2941492655);(263.2011051,3.703142412);(263.2011051,0.2919467611);(265.1439842,0.241959157);(265.1803697,0.1844522849);(267.1596342,1.933819516);(279.1596342,0.2834608306);(279.1960197,0.5927499307);(281.2116698,7.492383052);(289.1803697,0.2196486787);(293.2116698,1.09354853);(295.1545488,0.4905102759);(297.1701989,0.5741555245);(307.1909343,13.65294833);(307.1909343,0.8184205259);(309.1701989,0.1532337551);(325.201499,61.64439814) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (44.99765427,0.9638965501);(57.03403978,1.578478176);(59.01330434,5.730228423);(59.04968984,0.800462564);(67.05477522,0.6701472382);(69.03403978,1.222065764);(71.04968984,1.532010522);(73.06533991,2.306520171);(197.1541549,0.662782996);(221.1541549,0.6871373952);(223.169805,0.8210427365);(241.1439842,2.507016249);(251.1647196,1.166550961);(253.1439842,0.75834951);(253.1803697,2.473530339);(261.185455,0.7865503998);(263.2011051,8.539782876);(265.1803697,0.7216807127);(267.1596342,2.854294449);(277.1803697,0.8184201267);(279.1596342,1.272672486);(279.1960197,1.943138339);(281.2116698,9.847905629);(289.1803697,0.8717075413);(291.1960197,0.691094087);(293.2116698,2.477216786);(295.1545488,1.859399504);(297.1701989,1.138762308);(307.1909343,14.1435409);(309.1701989,0.6492012685);(325.201499,27.50441299) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (39.0234751,3.645864546);(41.00273965,4.559924557);(41.03912516,1.576344637);(44.99765427,3.42545119);(55.01838972,1.480054794);(57.03403978,5.530252719);(59.01330434,28.98020428);(59.04968984,2.011370397);(69.03403978,1.898531525);(71.04968984,4.066506006);(73.06533991,1.847803674);(95.04968984,1.525754582);(97.06533991,1.591039687);(99.08098997,1.371293543);(195.1385048,1.999630169);(197.1541549,2.630141222);(207.1385048,1.511761048);(209.1541549,1.998564103);(221.1541549,1.713595922);(223.1334195,2.144691405);(235.169805,2.589076473);(241.1439842,1.820165307);(247.2061905,2.653502025);(249.2218405,1.90578786);(251.1647196,2.618827422);(253.1803697,1.629770252);(263.1647196,2.241725813);(265.1803697,1.761029094);(275.2011051,2.744228487);(291.1960197,1.923250243);(293.2116698,2.603857019) |
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