16-B1-phytoprostane
precursor
Showing entry for 16-B1-phytoprostane
Identification
- PhytoHub ID
- PHUB000204
- Name
- 16-B1-phytoprostane
- Systematic Name
- Not Available
- Synonyms
- 16-L1-phytoprostane
- 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-1-en-1-yl}octanoic acid
- InChI Key
- WJSAFQZKYVRPGM-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/h10,12,15,19H,2-9,11,13H2,1H3,(H,21,22)/b12-10+
- SMILES
CCC(O)\C=C\C1=C(CCCCCCCC(O)=O)C(=O)CC1
- Structure
Structure for 16-B1-phytoprostane
Calculated Properties
- Solubility (ALOGPS)
- 2.71e-02 g/l
- LogS (ALOGPS)
- -4.06
- LogP (ALOGPS)
- 3.17
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 11
- Polar Surface Area
- 74.6
- Refractivity
- 88.28729999999999
- Polarizability
- 36.41877012338967
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -1.6949143183842719
- pKa (strongest acidic)
- 4.817523872625719
- 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
- 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 | (27.02292522,2.570634725);(29.03857442,5.644429603);(41.03857442,1.926229151);(44.99710422,14.35232276);(58.04131312,1.953068401);(59.04913772,2.680245316);(71.01275342,1.962987895);(113.059701,2.095760366);(127.0753502,2.308240612);(165.0909994,2.173933581);(179.1066486,2.37543692);(191.1066486,1.948480071);(193.1222978,2.594129636);(205.1222978,2.630674189);(207.137947,2.564968478);(219.137947,2.702473682);(221.1535962,2.536170875);(233.1535962,3.272039591);(235.1692454,3.833548925);(247.1692454,1.979460345);(248.1406857,1.932326315);(249.1485103,3.584622973);(249.1848946,2.441443138);(250.1563349,3.282804529);(251.1641595,3.8937889);(261.1485103,3.416802696);(262.1927192,2.095977225);(278.151249,1.90570183);(279.1590736,2.783409395);(290.1876333,4.898329551);(291.1954579,5.659558321) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (53.03912516,0.6329474376);(55.05477522,0.6330482134);(69.03403978,0.7204883418);(71.04968984,0.9763944691);(73.06533991,0.9889066958);(85.06533991,0.7151462568);(95.04968984,0.7221512641);(97.06533991,0.6970210324);(99.08098997,0.8659085235);(111.08099,0.6204405639);(125.09664,0.7372928519);(129.0915547,0.6953507327);(143.1072047,1.023125551);(179.1072047,0.719311301);(217.1228548,1.573516415);(219.1385048,0.8339823882);(221.1541549,0.7834710789);(223.1334195,0.6042904448);(231.1748904,1.181047317);(235.1334195,2.683920523);(235.169805,0.5905625423);(237.1490695,1.944747115);(245.1905404,3.225070646);(247.2061905,0.6357434569);(249.1490695,0.754571465);(249.185455,1.656156836);(263.2011051,3.677466208);(273.185455,17.19224977);(279.1596342,0.8615119359);(291.1960197,32.10858631);(309.2065844,18.94557231) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (51.0234751,2.60168304);(53.03912516,2.968891148);(67.05477522,2.224976507);(81.07042529,2.047618046);(83.08607535,2.311590954);(97.10172542,2.18314809);(109.0653399,2.81591684);(109.1017254,2.168366439);(121.0653399,2.582578148);(125.09664,2.394970803);(129.0915547,1.834295547);(143.1072047,2.265567057);(151.0759046,2.269493985);(161.09664,1.89466468);(177.0915547,1.830511392);(179.1072047,2.086412011);(191.1435902,2.897343393);(203.1435902,2.376019158);(217.1228548,2.738921961);(231.1385048,2.704229212);(231.1748904,4.974267411);(235.1334195,3.722561859);(237.1490695,2.015854417);(245.1905404,6.98790273);(247.2061905,2.020268805);(249.1490695,2.350345138);(249.185455,3.254101383);(263.2011051,5.320017154);(273.185455,9.127258389);(291.1960197,9.591840105);(309.2065844,3.438384198) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (27.0234751,1.704097214);(41.03912516,3.973923246);(51.0234751,6.503054235);(53.03912516,5.152761511);(55.05477522,3.773130298);(65.03912516,4.194487593);(67.05477522,3.761582865);(69.07042529,2.356066924);(75.0234751,1.815869865);(77.03912516,4.638684418);(79.05477522,2.204685693);(81.07042529,3.861463955);(83.08607535,3.843124943);(95.04968984,2.02091339);(97.10172542,3.976252833);(107.0496898,2.429929454);(109.1017254,4.388752637);(121.0653399,1.831086032);(173.09664,1.860328884);(175.1122901,2.556310442);(177.1279402,4.677137955);(189.1279402,3.604716305);(191.1435902,4.289938716);(203.1435902,4.907536118);(217.1228548,1.526911422);(229.1592403,3.494425925);(231.1385048,2.279804793);(231.1748904,2.626592925);(233.1541549,1.594472602);(245.1905404,1.538587761);(247.2061905,2.613369048) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (17.00273965,0.1712531996);(29.03912516,0.1808254754);(41.00273965,0.1246106659);(44.99765427,0.1435960582);(57.03403978,0.3750963474);(59.01330434,1.631240883);(59.04968984,0.3446528666);(69.03403978,0.1213175675);(71.04968984,0.2496155131);(73.06533991,0.4560162311);(123.08099,0.104406058);(125.09664,0.1671850642);(203.1435902,0.1342216653);(205.1592403,0.2182296786);(231.1385048,0.1315737783);(235.1334195,0.1045093755);(243.1748904,0.2978990151);(245.1905404,3.953535833);(247.1334195,0.2425599368);(247.169805,0.1867984743);(249.1490695,1.993481362);(259.169805,0.1299851104);(261.1490695,0.2801997927);(261.185455,0.5973798164);(263.2011051,7.719658332);(271.169805,0.2228333452);(277.1439842,0.4956110007);(279.1596342,0.651074585);(289.1803697,16.14383001);(291.1596342,0.2890418941);(307.1909343,62.13776106) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (44.99765427,0.965325184);(57.03403978,1.576384771);(59.01330434,5.689779573);(59.04968984,0.7945362002);(69.03403978,1.231654879);(71.04968984,1.543971273);(73.06533991,2.30025494);(125.09664,0.6424923178);(203.1435902,0.6691296832);(205.1592403,0.846965251);(231.1385048,0.563672744);(233.1541549,0.8808943812);(235.1334195,0.9044902699);(235.169805,0.5933007159);(237.1490695,0.5509893855);(243.1748904,0.8048816558);(245.1905404,9.015475825);(247.1334195,0.6044938321);(247.169805,0.7176085473);(249.1490695,3.056455306);(259.169805,1.048235893);(261.1490695,1.219672155);(261.185455,1.968437469);(263.1647196,0.6809431297);(263.2011051,10.37149959);(271.169805,0.9217730457);(277.1439842,1.995999135);(279.1596342,1.437756336);(289.1803697,16.34404312);(291.1596342,1.219587353);(307.1909343,28.83929605) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (39.0234751,1.738513627);(41.00273965,14.01459192);(41.03912516,1.96140671);(43.01838972,2.428262722);(44.99765427,3.312037631);(53.03912516,1.661525789);(55.01838972,2.253233956);(55.05477522,1.51342431);(57.03403978,5.043569839);(59.01330434,27.28762457);(59.04968984,1.614736724);(69.03403978,2.28523746);(71.04968984,4.696704146);(73.06533991,1.465556875);(161.0602545,1.328670811);(165.0915547,1.670073175);(179.1072047,1.18328346);(205.1228548,1.411110738);(219.1385048,1.489360208);(233.1541549,1.964648771);(245.1905404,1.229076045);(247.169805,2.582655924);(259.169805,2.128624154);(261.1490695,2.341656198);(261.185455,2.029868561);(263.2011051,1.76500115);(273.1490695,1.329429951);(277.1439842,1.184350485);(277.1803697,1.259441863);(289.1803697,2.450042394);(291.1596342,1.376279834) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Almond | Nuts | Publications | Show | |
| Macroalgae | Aquatic foods | Publications | Show | |
| Melon | Vegetables, Gourds | Publications | Show | |
| Olive oil | Fats and oils | Publications | Show | |
| Olive, green | Fruit, Drupes | Publications | Show | |
| Red wine | Beverages, Alcoholic | 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