Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2017-03-23 04:36:47 UTC |
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Update Date | 2022-03-07 03:17:56 UTC |
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HMDB ID | HMDB0062591 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Prostaglandin G2 2-glyceryl Ester |
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Description | prostaglandin G2 2-glyceryl ester, also known as 2-glyceryl-prostaglandin G2, belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid. prostaglandin G2 2-glyceryl ester is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | [H]\C(CCCC(=O)OC(CO)CO)=C(/[H])C[C@@]1([H])[C@]2([H])C[C@@]([H])(OO2)[C@]1([H])C(\[H])=C(/[H])[C@]([H])(CCCCC)OO InChI=1S/C23H38O8/c1-2-3-6-9-17(29-27)12-13-20-19(21-14-22(20)31-30-21)10-7-4-5-8-11-23(26)28-18(15-24)16-25/h4,7,12-13,17-22,24-25,27H,2-3,5-6,8-11,14-16H2,1H3/b7-4-,13-12+/t17-,19+,20+,21-,22+/m0/s1 |
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Synonyms | Value | Source |
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1,3-Dihydroxypropan-2-yl (5Z,9S,11R,13E,15S)-15-hydroperoxy-9,11-epidioxyprosta-5,13-dien-1-Oate | ChEBI | 2-Glyceryl-prostaglandin g2 | ChEBI | 1,3-Dihydroxypropan-2-yl (5Z,9S,11R,13E,15S)-15-hydroperoxy-9,11-epidioxyprosta-5,13-dien-1-Oic acid | Generator |
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Chemical Formula | C23H38O8 |
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Average Molecular Weight | 442.549 |
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Monoisotopic Molecular Weight | 442.256668184 |
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IUPAC Name | 1,3-dihydroxypropan-2-yl (5Z)-7-[(1R,4S,5R,6R)-6-[(1E,3S)-3-hydroperoxyoct-1-en-1-yl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate |
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Traditional Name | 1,3-dihydroxypropan-2-yl (5Z)-7-[(1R,4S,5R,6R)-6-[(1E,3S)-3-hydroperoxyoct-1-en-1-yl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate |
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CAS Registry Number | Not Available |
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SMILES | [H]\C(CCCC(=O)OC(CO)CO)=C(/[H])C[C@@]1([H])[C@]2([H])C[C@@]([H])(OO2)[C@]1([H])C(\[H])=C(/[H])[C@]([H])(CCCCC)OO |
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InChI Identifier | InChI=1S/C23H38O8/c1-2-3-6-9-17(29-27)12-13-20-19(21-14-22(20)31-30-21)10-7-4-5-8-11-23(26)28-18(15-24)16-25/h4,7,12-13,17-22,24-25,27H,2-3,5-6,8-11,14-16H2,1H3/b7-4-,13-12+/t17-,19+,20+,21-,22+/m0/s1 |
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InChI Key | CSMKZOGJSGGURC-PKBBWAGBSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Eicosanoids |
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Direct Parent | Prostaglandins and related compounds |
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Alternative Parents | |
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Substituents | - Prostaglandin skeleton
- 2-acyl-sn-glycerol
- Monoacylglycerol
- Monoradylglycerol
- Fatty acid ester
- Glycerolipid
- Ortho-dioxane
- Allylic hydroperoxide
- Ortho-dioxolane
- Carboxylic acid ester
- Dialkyl peroxide
- Hydroperoxide
- Alkyl hydroperoxide
- Carboxylic acid derivative
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Peroxol
- Hydrocarbon derivative
- Organic oxygen compound
- Organic oxide
- Alcohol
- Primary alcohol
- Organooxygen compound
- Carbonyl group
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic compounds |
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External Descriptors | |
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Ontology |
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Physiological effect | Not Available |
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Disposition | Not Available |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 0.036 g/l | ALOGPS | LogP | 3.38 | ALOGPS |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatized |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Prostaglandin G2 2-glyceryl Ester GC-MS (2 TMS) - 70eV, Positive | splash10-0v4i-4292030000-0c2edf65f5b830f01471 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Prostaglandin G2 2-glyceryl Ester GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Prostaglandin G2 2-glyceryl Ester GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Prostaglandin G2 2-glyceryl Ester 10V, Positive-QTOF | splash10-03di-0000900000-f6842b938357054b3bcf | 2017-10-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Prostaglandin G2 2-glyceryl Ester 20V, Positive-QTOF | splash10-03do-0000900000-e978dd7a5d4e7252356b | 2017-10-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Prostaglandin G2 2-glyceryl Ester 40V, Positive-QTOF | splash10-03e6-0004900000-dbe7ca5253123ce5075b | 2017-10-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Prostaglandin G2 2-glyceryl Ester 10V, Positive-QTOF | splash10-0006-0000900000-0f0e5c3dd6f1e2bfb1bb | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Prostaglandin G2 2-glyceryl Ester 20V, Positive-QTOF | splash10-014o-0007900000-503610eda8507b0a5d54 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Prostaglandin G2 2-glyceryl Ester 40V, Positive-QTOF | splash10-0gdi-0009500000-d423b4216dd58f319446 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Prostaglandin G2 2-glyceryl Ester 10V, Negative-QTOF | splash10-0a4l-9002100000-0f355087fdc9eaac011d | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Prostaglandin G2 2-glyceryl Ester 20V, Negative-QTOF | splash10-0a5a-5009000000-abccc05390c9fac0a7cb | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Prostaglandin G2 2-glyceryl Ester 40V, Negative-QTOF | splash10-00l2-1169000000-0c916d87f920dd14eff3 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Prostaglandin G2 2-glyceryl Ester 10V, Positive-QTOF | splash10-03di-0000900000-77f56e75218ebe7cbba9 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Prostaglandin G2 2-glyceryl Ester 20V, Positive-QTOF | splash10-01ox-0000900000-aa3f9c94bf597033f0cd | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Prostaglandin G2 2-glyceryl Ester 40V, Positive-QTOF | splash10-000o-0007900000-67bb41bec1525593c192 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Prostaglandin G2 2-glyceryl Ester 10V, Positive-QTOF | splash10-014i-0000900000-752ff76ef9d645f8595a | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Prostaglandin G2 2-glyceryl Ester 20V, Positive-QTOF | splash10-014i-0000900000-752ff76ef9d645f8595a | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Prostaglandin G2 2-glyceryl Ester 40V, Positive-QTOF | splash10-0aox-0005900000-66b7d2239e1a7d3499d3 | 2021-09-25 | Wishart Lab | View Spectrum |
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