16-D1-phytoprostane
precursor
Showing entry for 16-D1-phytoprostane
Identification
- PhytoHub ID
- PHUB000199
- Name
- 16-D1-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-{5-hydroxy-2-[(1E)-3-hydroxypent-1-en-1-yl]-3-oxocyclopentyl}octanoic acid
- InChI Key
- MUKVIZSNYWHGCM-ZHACJKMWSA-N
- InChI Identifier
InChI=1S/C18H30O5/c1-2-13(19)10-11-15-14(16(20)12-17(15)21)8-6-4-3-5-7-9-18(22)23/h10-11,13-16,19-20H,2-9,12H2,1H3,(H,22,23)/b11-10+
- SMILES
CCC(O)\C=C\C1C(CCCCCCCC(O)=O)C(O)CC1=O
- Structure
Structure for 16-D1-phytoprostane
Calculated Properties
- Solubility (ALOGPS)
- 3.64e-01 g/l
- LogS (ALOGPS)
- -2.95
- LogP (ALOGPS)
- 2.34
- Hydrogen Acceptors
- 5
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 11
- Polar Surface Area
- 94.83000000000001
- Refractivity
- 89.11649999999997
- Polarizability
- 37.88334112249582
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -1.710500280875582
- pKa (strongest acidic)
- 4.721786859569521
- 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 alcohols and derivatives", "Cyclic ketones", "Cyclopentanols", "Hydrocarbon derivatives", "Hydroxy fatty acids", "Medium-chain fatty acids", "Medium-chain hydroxy acids and derivatives", "Monocarboxylic acids and derivatives", "Organic oxides"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Alcohol", "Aliphatic homomonocyclic compound", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Cyclic alcohol", "Cyclic ketone", "Cyclopentanol", "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 LC-MS/MS | Not Available | Positive | low | View Spectrum | (53.03912516,0.4712195626);(55.05477522,0.4848068416);(69.03403978,0.5593031765);(71.04968984,0.7159955186);(73.06533991,0.7331613897);(95.04968984,0.4886177208);(97.06533991,1.005000349);(99.08098997,0.8382714953);(125.09664,0.555437486);(129.0915547,0.5784548143);(143.1072047,0.7965218022);(165.0915547,0.67400363);(179.1072047,0.6868314772);(197.1177694,0.4597420696);(223.1334195,0.6367707616);(235.1334195,1.503657576);(237.1490695,1.001946088);(247.169805,0.4918444289);(249.1490695,0.6160960052);(249.185455,1.277783807);(253.1439842,1.788353196);(255.1596342,1.177234816);(257.1752843,0.5794640827);(263.2011051,3.731597699);(265.2167552,0.59488158);(267.1960197,0.9547573353);(281.2116698,2.34073998);(291.1960197,28.13347561);(297.1701989,0.6616643155);(309.2065844,32.45035367);(327.2171491,13.01201172) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (41.03912516,1.763650497);(53.03912516,1.879076444);(67.05477522,2.039811836);(77.03912516,2.229430544);(83.08607535,1.983600426);(95.04968984,2.248388124);(97.06533991,2.086932523);(99.08098997,2.290732094);(129.0915547,2.00032893);(143.1072047,2.127205214);(153.0915547,3.05872036);(155.1072047,1.80479296);(179.1072047,3.8473996);(181.1228548,1.637851238);(197.1177694,1.788907571);(209.1541549,1.778418333);(221.1541549,1.750718901);(233.1541549,2.585643334);(235.1334195,3.836167237);(235.169805,2.15801587);(237.1490695,1.961886738);(249.1490695,2.346572462);(249.185455,4.676337317);(251.1647196,2.691866028);(253.1439842,2.198871821);(263.2011051,8.556297792);(267.1960197,1.933580171);(281.2116698,3.827766817);(291.1960197,14.39882315);(309.2065844,9.855998382);(327.2171491,2.656207284) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (27.0234751,2.34263669);(41.03912516,8.779482954);(55.01838972,2.515846986);(55.05477522,3.3722876);(59.04968984,2.383799153);(67.05477522,2.373614379);(69.03403978,2.102509465);(69.07042529,2.964574832);(75.0234751,2.540981103);(77.03912516,5.0871186);(79.05477522,2.86311424);(81.03403978,2.11963696);(81.07042529,5.580540897);(83.08607535,5.969149226);(85.10172542,1.818098304);(93.07042529,2.464086699);(95.04968984,7.569761668);(97.06533991,3.795338278);(97.10172542,3.251629157);(99.08098997,2.923637169);(111.1173755,2.485610466);(121.0653399,2.09127044);(153.0915547,2.231855603);(209.1541549,3.410816273);(221.1541549,2.870450229);(233.1541549,2.148891448);(235.1334195,2.356589726);(237.1490695,2.663516592);(247.169805,2.036223144);(263.2011051,2.003133217);(291.1960197,2.883798504) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (41.00273965,0.2991756654);(57.03403978,0.342134897);(59.01330434,1.49396321);(59.04968984,0.316206069);(67.05477522,0.1686845389);(71.04968984,0.2282657337);(73.06533991,0.404237407);(83.04968984,0.1767715124);(85.06533991,0.3428946965);(223.1334195,0.2802569034);(241.1439842,0.5034501667);(249.1490695,0.6958838178);(251.1647196,0.2439446281);(253.1803697,0.8920625477);(255.1960197,0.2534806646);(261.185455,0.4248459389);(263.2011051,4.832213819);(265.1439842,0.2167547236);(267.1596342,1.30689057);(279.1596342,0.4910817848);(279.1960197,0.4732768687);(281.1752843,0.4988897255);(281.2116698,5.884782311);(283.1909343,0.2523082286);(289.1803697,3.358142805);(295.1545488,0.3971096299);(295.1909343,0.3468703172);(297.1701989,0.427655365);(307.1909343,21.3548018);(309.1701989,0.2762213232);(325.201499,52.81674234) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (41.00273965,2.027178299);(44.99765427,0.7985689107);(57.03403978,1.368575911);(59.01330434,5.102634137);(59.04968984,0.6926189033);(69.03403978,0.9013897428);(71.04968984,1.343232386);(73.06533991,1.871975691);(139.0759046,0.7521560454);(223.1334195,1.410859661);(241.1439842,1.656447083);(249.1490695,1.598219032);(251.1647196,1.227314871);(253.1439842,0.7268329281);(253.1803697,2.077644239);(261.185455,1.263151834);(263.2011051,10.91152839);(265.1803697,0.7366452736);(267.1596342,1.805130584);(277.1803697,0.7237093573);(279.1596342,1.690491959);(279.1960197,1.551375252);(281.1752843,1.3647709);(281.2116698,6.990002988);(283.1909343,0.9699613859);(289.1803697,2.93983642);(295.1545488,1.534722135);(295.1909343,0.9675898728);(297.1701989,0.7686943082);(307.1909343,20.82072183);(325.201499,21.40601967) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (39.0234751,1.78272041);(41.00273965,10.00583773);(41.03912516,1.424558937);(44.99765427,2.210239713);(57.03403978,5.364122326);(59.01330434,28.27596876);(59.04968984,1.528953876);(71.04968984,3.517739339);(81.03403978,2.260289334);(97.06533991,1.454808211);(99.08098997,1.89923234);(109.0289544,1.642544941);(123.08099,2.115975787);(125.0602545,2.001353542);(125.09664,1.482249724);(135.0446045,1.931538365);(137.0602545,2.028622893);(139.0759046,3.28230106);(141.0915547,2.065104931);(145.1228548,1.779491523);(195.1385048,2.018856702);(197.1541549,1.790611148);(223.1334195,2.703900747);(249.1490695,1.619908989);(251.1647196,2.474204346);(253.1803697,1.717507563);(265.1803697,1.825015532);(279.1596342,2.746426117);(279.1960197,1.751191826);(281.1752843,1.466052069);(295.1909343,1.832671221) |
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