16-E1-phytoprostane
precursor
Showing entry for 16-E1-phytoprostane
Identification
- PhytoHub ID
- PHUB000200
- Name
- 16-E1-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-{3-hydroxy-2-[(1E)-3-hydroxypent-1-en-1-yl]-5-oxocyclopentyl}octanoic acid
- InChI Key
- PLXNUXTXNUIUNK-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/h10-11,13-15,17,19,21H,2-9,12H2,1H3,(H,22,23)/b11-10+
- SMILES
CCC(O)\C=C\C1C(O)CC(=O)C1CCCCCCCC(O)=O
- Structure
Structure for 16-E1-phytoprostane
Calculated Properties
- Solubility (ALOGPS)
- 3.92e-01 g/l
- LogS (ALOGPS)
- -2.92
- LogP (ALOGPS)
- 2.33
- Hydrogen Acceptors
- 5
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 11
- Polar Surface Area
- 94.83
- Refractivity
- 89.11649999999999
- Polarizability
- 38.05149383728987
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -1.7418905214213758
- pKa (strongest acidic)
- 4.784583694934138
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
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 | (69.03403978,0.5560180174);(71.04968984,0.7174417112);(73.06533991,0.7347424415);(97.06533991,1.086654657);(99.08098997,0.5878108285);(129.0915547,0.6228311658);(143.1072047,0.5100006781);(155.1072047,0.6759245502);(157.1228548,0.5071266825);(165.0915547,0.627635916);(179.1072047,0.82127234);(197.1177694,0.614185287);(223.1334195,0.5443197861);(235.1334195,1.489111368);(237.1490695,0.9981651436);(249.1490695,0.6322384389);(249.185455,1.282114147);(251.1647196,0.5862776402);(253.1439842,1.779348984);(253.1803697,0.5499264577);(255.1596342,1.170034546);(255.1960197,0.5737255546);(257.1752843,0.58120458);(263.2011051,3.765320975);(265.2167552,0.594291527);(267.1960197,0.9567156062);(281.2116698,2.357975375);(291.1960197,28.0850563);(297.1701989,0.6636517121);(309.2065844,32.36664673);(327.2171491,12.96223086) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (41.03912516,1.602877441);(51.0234751,1.660611181);(53.03912516,1.915243811);(67.05477522,2.079925628);(83.08607535,1.439379541);(85.06533991,1.61041301);(129.0915547,1.871799088);(143.1072047,2.1807583);(165.0915547,1.361681995);(177.0915547,1.478804538);(179.1072047,2.798174339);(197.1177694,1.688197638);(209.1541549,1.81629899);(221.1541549,1.820320389);(223.1334195,1.464764139);(233.1541549,2.482920835);(235.1334195,3.955702566);(235.169805,1.898326354);(237.1490695,2.057912492);(247.169805,1.598386839);(249.1490695,2.5928049);(249.185455,5.413547515);(251.1647196,2.420943368);(253.1439842,2.382770169);(263.2011051,9.276156942);(265.2167552,1.727456573);(267.1960197,2.090582483);(281.2116698,4.213193561);(291.1960197,16.57379372);(309.2065844,11.44063425);(327.2171491,3.085617404) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (27.0234751,1.856645386);(41.03912516,7.398732657);(53.03912516,1.854437532);(55.05477522,5.508028057);(67.05477522,2.497727928);(69.07042529,4.595998162);(73.0289544,2.609502832);(77.03912516,2.459061707);(79.05477522,2.275230374);(81.03403978,1.752427385);(81.07042529,3.036954407);(83.08607535,5.868844153);(87.04460446,2.4280738);(93.07042529,3.706779468);(95.04968984,3.709239455);(95.08607535,2.28263724);(97.10172542,3.221084868);(99.11737548,2.607756812);(101.0602545,2.416014345);(109.1017254,1.959513081);(111.1173755,3.894760573);(121.0653399,2.025982807);(153.0915547,8.931279285);(155.1072047,2.971471529);(179.1072047,2.596936675);(221.1541549,2.474562714);(233.1541549,3.710243163);(235.169805,2.218001493);(247.169805,3.141928318);(251.1647196,2.292748615);(263.2011051,1.697395179) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (43.01838972,0.3753066833);(57.03403978,0.3416744942);(59.01330434,1.456578423);(59.04968984,0.2934929885);(71.01330434,0.3163604854);(73.06533991,0.3903010424);(85.06533991,0.3339239296);(143.1072047,0.6287077506);(165.0915547,0.3525650567);(183.1021193,0.5085514405);(237.185455,0.2599859862);(241.1439842,0.4892783136);(249.1490695,0.8171055433);(251.1647196,0.2947864767);(253.1803697,1.735338562);(255.1960197,0.4736448833);(261.185455,0.4199931209);(263.2011051,4.818196305);(267.1596342,1.214634602);(279.1596342,0.4452689602);(279.1960197,0.4617598249);(281.1752843,0.4660994795);(281.2116698,5.725258178);(283.1909343,0.3417872404);(289.1803697,3.309185973);(295.1545488,0.3894301672);(295.1909343,0.9809560065);(297.1701989,0.4154587432);(307.1909343,20.80505878);(309.1701989,0.2705114568);(325.201499,50.8687991) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (41.00273965,1.13843613);(43.01838972,2.206228487);(57.03403978,1.490393365);(59.01330434,4.78936858);(71.04968984,1.243921832);(73.06533991,1.644025913);(99.08098997,0.9652743161);(141.0915547,1.531742462);(143.1072047,0.9746009185);(165.0915547,1.726011154);(183.1021193,1.811875457);(209.1905404,0.8882250026);(223.1334195,1.204386714);(237.185455,0.8929856906);(241.1439842,1.450787828);(249.1490695,1.959170208);(251.1647196,1.701198967);(253.1803697,6.209681651);(261.185455,1.171816714);(263.2011051,10.28625155);(267.1596342,1.566164171);(279.1596342,1.482484184);(279.1960197,1.414641602);(281.1752843,1.4078832);(281.2116698,6.164312291);(283.1909343,0.960078895);(289.1803697,2.649459536);(295.1545488,1.431034842);(295.1909343,1.018528569);(307.1909343,18.42246864);(325.201499,18.19656113) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00273965,4.24475443);(43.01838972,1.723822774);(44.99765427,1.837750309);(57.03403978,10.53907726);(59.01330434,30.06228525);(71.04968984,2.890021989);(97.06533991,2.683148286);(99.04460446,1.408897658);(99.08098997,2.728187364);(125.09664,2.423438816);(129.0915547,2.052085277);(137.0602545,1.407443485);(139.0759046,2.272524736);(141.0915547,2.253751883);(143.1072047,2.031839769);(165.0915547,2.05537383);(179.0708192,2.001983385);(179.1072047,1.681627588);(181.0864693,1.834435259);(181.1228548,1.573465964);(183.1021193,2.41637886);(185.1177694,1.517561726);(195.1385048,1.51603315);(223.1334195,1.870602366);(237.185455,1.493662518);(249.1490695,1.714760248);(251.1647196,2.577889345);(253.1803697,1.57982902);(279.1596342,2.581330347);(279.1960197,1.469860606);(307.1909343,1.556176506) |
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