9-E1-phytoprostane
precursor
Showing entry for 9-E1-phytoprostane
Identification
- PhytoHub ID
- PHUB000208
- Name
- 9-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
- (10E)-11-(2-ethyl-5-hydroxy-3-oxocyclopentyl)-9-hydroxyundec-10-enoic acid
- InChI Key
- GEVZHBGQVSRMPD-ZHACJKMWSA-N
- InChI Identifier
InChI=1S/C18H30O5/c1-2-14-15(17(21)12-16(14)20)11-10-13(19)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
CCC1C(\C=C\C(O)CCCCCCCC(O)=O)C(O)CC1=O
- Structure
Structure for 9-E1-phytoprostane
Calculated Properties
- Solubility (ALOGPS)
- 3.67e-01 g/l
- LogS (ALOGPS)
- -2.95
- LogP (ALOGPS)
- 2.36
- Hydrogen Acceptors
- 5
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 11
- Polar Surface Area
- 94.83000000000001
- Refractivity
- 89.11649999999997
- Polarizability
- 37.73790117642781
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -1.6263173862360034
- pKa (strongest acidic)
- 4.676745490986673
- 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", "Long-chain fatty acids", "Monocarboxylic acids and derivatives", "Organic oxides", "Unsaturated fatty acids"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Alcohol", "Aliphatic homomonocyclic compound", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Cyclic alcohol", "Cyclic ketone", "Cyclopentanol", "Fatty acid", "Hydrocarbon derivative", "Hydroxy fatty acid", "Ketone", "Long-chain fatty acid", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Prostaglandin skeleton", "Secondary alcohol", "Unsaturated fatty acid"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (41.03912516,1.14085784);(43.05477522,0.7268953621);(121.0653399,0.9806156263);(123.08099,0.6335063652);(125.09664,0.5447552113);(127.0759046,0.4910014633);(129.0915547,0.5909517435);(137.0602545,1.14623606);(139.0759046,2.650135277);(141.0915547,1.606178385);(143.1072047,0.803276772);(153.0915547,0.660709384);(167.1072047,0.552801498);(169.1228548,0.6099066693);(183.1021193,0.5502948299);(185.1177694,0.5541345884);(187.1334195,0.51675987);(193.1228548,0.670705796);(211.1334195,0.8012370531);(213.1490695,0.5052171692);(247.169805,0.4853538115);(249.185455,1.253710262);(253.1803697,0.5404673523);(255.1960197,0.6396402638);(263.2011051,3.615464378);(265.2167552,0.5886555032);(267.1960197,0.9340257442);(281.2116698,2.259429206);(291.1960197,28.09078474);(309.2065844,32.10236017);(327.2171491,12.7539316) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (41.03912516,1.844960216);(43.05477522,1.498293184);(83.08607535,1.701500304);(97.10172542,1.521074126);(111.08099,1.536852799);(119.0496898,2.680188082);(121.0653399,3.805807662);(123.08099,1.665440489);(125.09664,1.406448592);(127.0759046,1.270304528);(129.0915547,1.751895782);(137.0602545,2.693386105);(139.0759046,3.979655127);(141.0915547,2.742950333);(143.1072047,1.889546364);(153.0915547,2.655156076);(155.1072047,1.635761024);(165.0915547,2.823980867);(167.1072047,1.772325359);(181.1228548,2.081000468);(233.1541549,2.421933908);(235.169805,1.838179994);(247.169805,1.566158471);(249.185455,5.123562924);(263.2011051,8.100726774);(265.2167552,1.692645788);(267.1960197,1.973917273);(281.2116698,3.738930793);(291.1960197,16.49579376);(309.2065844,11.14781443);(327.2171491,2.943808391) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (27.0234751,1.663720491);(41.03912516,21.79015259);(43.05477522,13.0843205);(45.07042529,2.820013069);(55.05477522,1.941060983);(65.03912516,2.330357478);(69.07042529,2.903092161);(83.08607535,3.513118286);(97.10172542,3.441747588);(121.0653399,2.199394315);(123.08099,1.579305556);(139.0759046,2.292155803);(143.1072047,3.449447429);(149.09664,1.448608092);(165.0915547,2.043360718);(167.1435902,2.504116948);(169.1228548,1.391213385);(179.1072047,1.760070931);(191.1072047,1.944278308);(193.1228548,2.482007364);(195.1385048,1.923710288);(197.1541549,1.471387486);(201.185455,1.896285208);(233.1541549,3.860730493);(235.1334195,1.439577423);(235.169805,2.294372583);(237.185455,1.57056604);(247.169805,2.269439168);(249.185455,1.786829114);(263.2011051,2.012125529);(291.1960197,2.893434672) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (43.01838972,0.3734171829);(59.01330434,1.460045648);(71.01330434,0.3147631105);(109.0653399,0.2440182574);(127.0759046,0.5396539348);(135.08099,0.671485479);(141.0915547,0.3070014018);(143.1072047,1.745047101);(153.0915547,1.406418592);(171.1021193,0.3103154301);(173.1177694,0.2468001675);(181.0864693,0.2765084443);(183.1021193,0.3171452439);(187.1334195,0.3106192156);(199.1334195,0.3317794706);(237.185455,0.2599782608);(253.1803697,1.740057734);(255.1960197,0.4707555894);(261.185455,0.4201439347);(263.2011051,4.803538148);(279.1596342,0.4506954026);(279.1960197,0.4589914523);(281.1752843,0.4274094876);(281.2116698,5.682163684);(283.1909343,0.3400428255);(289.1803697,3.314401759);(295.1909343,0.9769099883);(297.1701989,0.4260901451);(307.1909343,20.7172823);(309.1701989,0.2456959637);(325.201499,50.41082465) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (41.00273965,1.18465036);(43.01838972,2.226236399);(59.01330434,5.034979559);(83.04968984,0.9433199997);(109.0653399,1.242564388);(127.0759046,1.892546612);(135.08099,1.630518674);(141.0915547,1.084076331);(143.1072047,2.396050289);(153.0915547,2.126570931);(171.1021193,1.011218396);(181.0864693,1.042889003);(183.1021193,1.293878718);(185.1177694,1.01010633);(187.1334195,1.179128334);(237.185455,0.9101806161);(251.1647196,1.15585319);(253.1803697,6.301555973);(255.1596342,1.34304813);(261.185455,1.212911827);(263.2011051,10.42562698);(279.1596342,1.53560123);(279.1960197,1.426055721);(281.1752843,1.399249394);(281.2116698,6.1769724);(283.1909343,0.9677744549);(289.1803697,2.756565916);(295.1909343,1.063281882);(297.1701989,0.9544696376);(307.1909343,18.84256626);(325.201499,18.22955207) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (39.0234751,2.603060966);(41.00273965,5.74256313);(41.03912516,3.607788261);(43.01838972,1.853707749);(43.05477522,4.052670477);(44.99765427,1.948464836);(51.0234751,2.515527136);(57.03403978,4.586068096);(59.01330434,30.72222839);(69.03403978,1.352371564);(71.04968984,1.606081345);(83.04968984,2.509128353);(127.0759046,2.180973105);(139.0759046,1.837900321);(153.0915547,1.774069901);(155.1072047,1.353337232);(163.0759046,1.389486005);(165.0915547,1.420246527);(181.0864693,1.827011649);(211.1334195,2.075499146);(213.1490695,1.558614069);(237.1490695,1.627917342);(237.185455,1.599085109);(239.1647196,3.343104928);(251.1647196,1.821693482);(253.1803697,2.315243056);(279.1596342,3.602700368);(279.1960197,1.55991748);(281.1752843,2.384135972);(295.1909343,1.54165337);(307.1909343,1.687750635) |
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