9-B1-phytoprostane
precursor
Showing entry for 9-B1-phytoprostane
Identification
- PhytoHub ID
- PHUB000212
- Name
- 9-B1-phytoprostane
- Systematic Name
- Not Available
- Synonyms
- 9-L1-phytoprostane
- CAS Number
- Not Available
- Average Mass
- 308.418
- Monoisotopic Mass
- 308.198759382
- Chemical Formula
- C18H28O4
- IUPAC Name
- (10E)-11-(2-ethyl-3-oxocyclopent-1-en-1-yl)-9-hydroxyundec-10-enoic acid
- InChI Key
- KXMANOZDITZERP-ZRDIBKRKSA-N
- InChI Identifier
InChI=1S/C18H28O4/c1-2-16-14(11-13-17(16)20)10-12-15(19)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
CCC1=C(CCC1=O)\C=C\C(O)CCCCCCCC(O)=O
- Structure
Structure for 9-B1-phytoprostane
Calculated Properties
- Solubility (ALOGPS)
- 2.93e-02 g/l
- LogS (ALOGPS)
- -4.02
- LogP (ALOGPS)
- 3.18
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 11
- Polar Surface Area
- 74.6
- Refractivity
- 88.28729999999999
- Polarizability
- 36.51464507432344
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -1.5872747085735497
- pKa (strongest acidic)
- 4.676745519899577
- 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
- Fatty acids and conjugates
- Direct Parent Name
- Long-chain fatty acids
- Alternative Parent Names
- ["Carboxylic acids", "Cyclic ketones", "Hydrocarbon derivatives", "Hydroxy fatty acids", "Monocarboxylic acids and derivatives", "Organic oxides", "Secondary alcohols", "Unsaturated fatty acids"]
- 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", "Long-chain fatty acid", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Secondary alcohol", "Unsaturated fatty acid"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (27.02292522,1.661546033);(44.99710422,8.740680284);(99.04405182,1.886358148);(113.059701,1.866080894);(121.0647869,1.747696637);(127.0753502,1.570334349);(128.0831748,2.332843751);(133.0647869,2.751169778);(134.0726115,1.818740716);(135.0804361,4.586074485);(136.0882607,2.834147834);(147.0804361,2.319498927);(163.0753502,1.989830021);(164.0831748,3.981349921);(165.0909994,24.27089357);(166.0944102,2.782397427);(166.098824,1.903840971);(173.1172119,1.686405219);(191.1066486,1.734941405);(205.1222978,1.715437926);(219.137947,1.696177564);(221.1535962,2.258225745);(233.1535962,2.129487147);(247.1692454,1.762526475);(249.1848946,2.173879451);(262.1927192,1.866273987);(263.2005438,1.644084001);(279.1590736,1.493022267);(280.1668982,1.550042543);(290.1876333,3.056345984);(291.1954579,6.189666545) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (43.05477522,0.4916652981);(103.0547752,0.503826637);(109.0653399,0.9310857477);(111.08099,0.5581190726);(119.0496898,1.650514953);(121.0653399,4.13220458);(123.08099,2.568881756);(125.09664,1.269815643);(135.08099,0.8856738539);(143.1072047,0.5450317414);(165.0915547,0.5461976298);(167.1072047,0.778617014);(169.1228548,0.8649085978);(181.1228548,0.8008153064);(185.1177694,0.6788404528);(187.1334195,0.6998161562);(193.1228548,0.7144289256);(195.1385048,0.6422864703);(209.1177694,0.4886333849);(213.1490695,0.5291229713);(221.1541549,0.5089945423);(231.1748904,1.134404876);(235.169805,0.5427771463);(245.1905404,3.211563017);(247.169805,0.5188625898);(247.2061905,0.6258118235);(249.185455,1.6055516);(263.2011051,3.65176414);(273.185455,17.17485994);(291.1960197,31.96563177);(309.2065844,18.77929236) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (41.03912516,2.403558454);(43.05477522,3.376235486);(83.08607535,2.148605614);(97.10172542,2.011061142);(105.0340398,2.148644958);(107.0496898,1.613244307);(119.0496898,5.832730331);(121.0653399,6.409118105);(123.08099,3.397964982);(125.09664,2.090951455);(135.08099,3.039539474);(137.09664,1.534090414);(143.1072047,1.576826351);(165.0915547,2.810709867);(167.1072047,2.403262556);(181.1228548,1.774831344);(205.1228548,1.911610907);(217.1228548,2.055321301);(219.1385048,1.520520313);(221.1541549,2.27052707);(223.169805,1.700847494);(231.1748904,4.452769347);(235.1334195,1.544620561);(245.1905404,6.859137919);(247.169805,1.522702163);(247.2061905,1.903593735);(249.185455,2.934940894);(263.2011051,5.192907168);(273.185455,8.961293709);(291.1960197,9.296088172);(309.2065844,3.301744409) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (41.03912516,7.880439111);(43.05477522,6.187970976);(51.0234751,8.718141456);(53.03912516,3.26125203);(55.05477522,3.569765335);(65.03912516,3.568985493);(67.05477522,2.939445221);(69.07042529,2.761999176);(83.08607535,5.257470929);(97.10172542,4.733089987);(121.0653399,4.441975842);(143.1072047,2.034323919);(165.0915547,1.774450579);(165.1279402,5.615811825);(169.1228548,1.885713767);(175.1122901,1.689520707);(179.1435902,2.607581108);(189.0915547,2.241310786);(189.1279402,1.689520707);(191.1072047,2.617155624);(193.1228548,1.702342019);(195.1385048,1.986624792);(217.1592403,1.689520707);(219.1385048,2.035503494);(221.1541549,2.075577115);(223.169805,2.168696922);(229.1592403,3.890457222);(231.1385048,1.925424894);(231.1748904,2.264428834);(245.1905404,1.877581432);(247.2061905,2.90791799) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (17.00273965,0.1692961456);(41.00273965,0.1230929491);(44.99765427,0.141990646);(59.01330434,1.616342935);(97.10172542,0.1230606867);(99.11737548,0.2165612646);(109.0653399,0.1264973628);(125.09664,0.1332071759);(133.0653399,0.2397880009);(135.08099,2.378920201);(141.0915547,0.2285588556);(143.1072047,1.974023282);(163.0759046,0.3681776665);(165.0915547,0.3354636461);(171.1021193,0.3358132912);(173.1177694,0.2987171775);(185.1177694,0.221088644);(187.1334195,0.3510228056);(221.1541549,0.1163196433);(239.1647196,0.1573797976);(243.1748904,0.296776649);(245.1905404,3.9154652);(247.169805,0.1748563492);(259.169805,0.1285147179);(261.185455,0.5914568153);(263.2011051,7.604858367);(271.169805,0.2198902761);(279.1596342,0.1855775684);(289.1803697,15.94618483);(291.1596342,0.2228027761);(307.1909343,61.05829427) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (44.99765427,0.9601849298);(59.01330434,5.725623044);(97.10172542,0.6777038005);(99.11737548,0.8518332012);(121.0653399,1.163480186);(123.08099,0.6782062829);(125.09664,0.5920811078);(133.0653399,0.599896468);(135.08099,4.721753204);(143.1072047,3.035316227);(163.0759046,1.491239635);(165.0915547,0.8799073935);(169.1228548,0.8588016998);(171.1021193,1.100918715);(177.0915547,0.6585814781);(179.1072047,0.7093826821);(183.1021193,1.040999365);(185.1177694,1.19054953);(187.1334195,1.524705083);(243.1748904,0.8395946635);(245.1905404,9.188113675);(247.169805,0.5902124011);(259.169805,1.046856526);(261.1490695,0.5911987564);(261.185455,2.045273001);(263.2011051,10.27868822);(271.169805,0.9343580597);(279.1596342,0.828466952);(289.1803697,16.32776103);(291.1596342,0.7351458032);(307.1909343,28.13316688) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00273965,14.64363567);(43.01838972,3.059138512);(44.99765427,3.326354355);(59.01330434,29.76056382);(109.0653399,1.429093058);(119.0496898,1.771406462);(121.0653399,2.440549744);(127.1122901,2.145343359);(135.08099,2.557454255);(141.1279402,1.243663454);(145.0653399,1.16369681);(147.08099,1.850222266);(155.1072047,1.633748504);(161.0602545,1.337231873);(161.09664,1.375295259);(163.0759046,2.790880367);(165.0915547,1.863122473);(167.1072047,1.806339617);(169.1228548,2.11398358);(175.0759046,1.111056212);(177.0915547,1.612765627);(245.1905404,1.172251964);(247.169805,2.457723688);(259.169805,2.226069431);(261.1490695,2.020218719);(261.185455,3.111646058);(263.2011051,1.67676322);(277.1803697,1.531462946);(279.1596342,1.106989658);(289.1803697,2.377636142);(291.1596342,1.283692891) |
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