Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2017-03-16 03:42:07 UTC |
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Update Date | 2022-03-07 03:17:52 UTC |
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HMDB ID | HMDB0062297 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid |
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Description | 15-dehydro-prostaglandin D2 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. Thus, 15-dehydro-prostaglandin D2 is considered to be an eicosanoid lipid molecule. 15-dehydro-prostaglandin D2 is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. |
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Structure | [H]\C(CCCC(O)=O)=C(/[H])C[C@@]1([H])[C@@]([H])(O)CC(=O)[C@]1([H])C([H])=C([H])C(=O)CCCCC InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-18,22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17-,18+/m1/s1 |
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Synonyms | Value | Source |
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(5Z,13E)-9alpha-Hydroxy-11,15-dioxoprosta-5,13-dienoate | ChEBI | 15-Deoxy-15-oxo-prostaglandin D2 | ChEBI | (5Z,13E)-9a-Hydroxy-11,15-dioxoprosta-5,13-dienoate | Generator | (5Z,13E)-9a-Hydroxy-11,15-dioxoprosta-5,13-dienoic acid | Generator | (5Z,13E)-9alpha-Hydroxy-11,15-dioxoprosta-5,13-dienoic acid | Generator | (5Z,13E)-9Α-hydroxy-11,15-dioxoprosta-5,13-dienoate | Generator | (5Z,13E)-9Α-hydroxy-11,15-dioxoprosta-5,13-dienoic acid | Generator | 15-dehydro-Prostaglandin D2 | KEGG | 9S-Hydroxy-11,15-dioxo-5Z,13E-prostadienoate | Generator |
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Chemical Formula | C20H30O5 |
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Average Molecular Weight | 350.455 |
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Monoisotopic Molecular Weight | 350.209324066 |
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IUPAC Name | (5Z)-7-[(1R,2R,5S)-5-hydroxy-3-oxo-2-[(1E)-3-oxooct-1-en-1-yl]cyclopentyl]hept-5-enoic acid |
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Traditional Name | 15-dehydro-prostaglandin D2 |
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CAS Registry Number | Not Available |
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SMILES | [H]\C(CCCC(O)=O)=C(/[H])C[C@@]1([H])[C@@]([H])(O)CC(=O)[C@]1([H])C([H])=C([H])C(=O)CCCCC |
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InChI Identifier | InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-18,22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17-,18+/m1/s1 |
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InChI Key | XEQAHADLFLAPQL-RBIQQSKKSA-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
- Long-chain fatty acid
- Hydroxy fatty acid
- Cyclopentanol
- Unsaturated fatty acid
- Fatty acid
- Alpha,beta-unsaturated ketone
- Cyclic alcohol
- Acryloyl-group
- Enone
- Secondary alcohol
- Cyclic ketone
- Ketone
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Organooxygen compound
- Alcohol
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Aliphatic homomonocyclic compound
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Molecular Framework | Aliphatic homomonocyclic 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 | 0.057 g/l | ALOGPS | LogP | 3.27 | 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid,1TMS,isomer #1 | CCCCCC(=O)C=C[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C | 2810.5 | Semi standard non polar | 33892256 | 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid,1TMS,isomer #2 | CCCCCC(=O)C=C[C@H]1C(=O)C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O | 2740.2 | Semi standard non polar | 33892256 | 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid,1TMS,isomer #3 | CCCCCC(=O)C=CC1=C(O[Si](C)(C)C)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O | 2912.7 | Semi standard non polar | 33892256 | 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid,1TMS,isomer #4 | CCCCCC(=O)C=C[C@H]1C(O[Si](C)(C)C)=C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O | 2738.3 | Semi standard non polar | 33892256 | 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid,1TMS,isomer #5 | CCCCC=C(C=C[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C | 3093.7 | Semi standard non polar | 33892256 | 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid,2TMS,isomer #1 | CCCCCC(=O)C=C[C@H]1C(=O)C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C | 2700.9 | Semi standard non polar | 33892256 | 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid,2TMS,isomer #2 | CCCCCC(=O)C=CC1=C(O[Si](C)(C)C)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C | 2894.8 | Semi standard non polar | 33892256 | 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid,2TMS,isomer #3 | CCCCC=C(C=C[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 3024.7 | Semi standard non polar | 33892256 | 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid,2TMS,isomer #4 | CCCCCC(=O)C=C[C@H]1C(O[Si](C)(C)C)=C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C | 2740.2 | Semi standard non polar | 33892256 | 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid,2TMS,isomer #5 | CCCCCC(=O)C=CC1=C(O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O | 2863.7 | Semi standard non polar | 33892256 | 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid,2TMS,isomer #6 | CCCCC=C(C=C[C@H]1C(=O)C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C | 2995.7 | Semi standard non polar | 33892256 | 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid,2TMS,isomer #7 | CCCCCC(=O)C=C[C@H]1C(O[Si](C)(C)C)=C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O | 2758.9 | Semi standard non polar | 33892256 | 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid,2TMS,isomer #8 | CCCCC=C(C=CC1=C(O[Si](C)(C)C)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C | 3094.7 | Semi standard non polar | 33892256 | 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid,2TMS,isomer #9 | CCCCC=C(C=C[C@H]1C(O[Si](C)(C)C)=C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C | 3007.3 | Semi standard non polar | 33892256 | 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid,3TMS,isomer #1 | CCCCCC(=O)C=CC1=C(O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C | 2836.2 | Semi standard non polar | 33892256 | 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid,3TMS,isomer #1 | CCCCCC(=O)C=CC1=C(O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C | 2810.4 | Standard non polar | 33892256 | 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid,3TMS,isomer #1 | CCCCCC(=O)C=CC1=C(O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C | 3015.3 | Standard polar | 33892256 | 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid,3TMS,isomer #2 | CCCCC=C(C=C[C@H]1C(=O)C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 2966.9 | Semi standard non polar | 33892256 | 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid,3TMS,isomer #2 | CCCCC=C(C=C[C@H]1C(=O)C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 2868.7 | Standard non polar | 33892256 | 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid,3TMS,isomer #2 | CCCCC=C(C=C[C@H]1C(=O)C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 3062.7 | Standard polar | 33892256 | 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid,3TMS,isomer #3 | CCCCCC(=O)C=C[C@H]1C(O[Si](C)(C)C)=C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C | 2761.2 | Semi standard non polar | 33892256 | 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid,3TMS,isomer #3 | CCCCCC(=O)C=C[C@H]1C(O[Si](C)(C)C)=C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C | 2760.9 | Standard non polar | 33892256 | 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid,3TMS,isomer #3 | CCCCCC(=O)C=C[C@H]1C(O[Si](C)(C)C)=C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C | 3030.8 | Standard polar | 33892256 | 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid,3TMS,isomer #4 | CCCCC=C(C=CC1=C(O[Si](C)(C)C)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 3051.0 | Semi standard non polar | 33892256 | 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid,3TMS,isomer #4 | CCCCC=C(C=CC1=C(O[Si](C)(C)C)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 2848.2 | Standard non polar | 33892256 | 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid,3TMS,isomer #4 | CCCCC=C(C=CC1=C(O[Si](C)(C)C)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 3288.2 | Standard polar | 33892256 | 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid,3TMS,isomer #5 | CCCCC=C(C=C[C@H]1C(O[Si](C)(C)C)=C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 2966.9 | Semi standard non polar | 33892256 | 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid,3TMS,isomer #5 | CCCCC=C(C=C[C@H]1C(O[Si](C)(C)C)=C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 2776.7 | Standard non polar | 33892256 | 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid,3TMS,isomer #5 | CCCCC=C(C=C[C@H]1C(O[Si](C)(C)C)=C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 3398.3 | Standard polar | 33892256 | 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid,3TMS,isomer #6 | CCCCC=C(C=CC1=C(O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C | 3044.5 | Semi standard non polar | 33892256 | 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid,3TMS,isomer #6 | CCCCC=C(C=CC1=C(O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C | 2813.2 | Standard non polar | 33892256 | 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid,3TMS,isomer #6 | CCCCC=C(C=CC1=C(O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C | 3327.6 | Standard polar | 33892256 | 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid,3TMS,isomer #7 | CCCCC=C(C=C[C@H]1C(O[Si](C)(C)C)=C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C | 2988.7 | Semi standard non polar | 33892256 | 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid,3TMS,isomer #7 | CCCCC=C(C=C[C@H]1C(O[Si](C)(C)C)=C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C | 2742.1 | Standard non polar | 33892256 | 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid,3TMS,isomer #7 | CCCCC=C(C=C[C@H]1C(O[Si](C)(C)C)=C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C | 3335.5 | Standard polar | 33892256 | 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid,4TMS,isomer #1 | CCCCC=C(C=CC1=C(O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 3009.3 | Semi standard non polar | 33892256 | 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid,4TMS,isomer #1 | CCCCC=C(C=CC1=C(O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 2861.9 | Standard non polar | 33892256 | 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid,4TMS,isomer #1 | CCCCC=C(C=CC1=C(O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 3015.7 | Standard polar | 33892256 | 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid,4TMS,isomer #2 | CCCCC=C(C=C[C@H]1C(O[Si](C)(C)C)=C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 2975.1 | Semi standard non polar | 33892256 | 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid,4TMS,isomer #2 | CCCCC=C(C=C[C@H]1C(O[Si](C)(C)C)=C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 2760.3 | Standard non polar | 33892256 | 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid,4TMS,isomer #2 | CCCCC=C(C=C[C@H]1C(O[Si](C)(C)C)=C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 3051.7 | Standard polar | 33892256 | 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid,1TBDMS,isomer #1 | CCCCCC(=O)C=C[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C | 3062.9 | Semi standard non polar | 33892256 | 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid,1TBDMS,isomer #2 | CCCCCC(=O)C=C[C@H]1C(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O | 2966.9 | Semi standard non polar | 33892256 | 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid,1TBDMS,isomer #3 | CCCCCC(=O)C=CC1=C(O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O | 3146.6 | Semi standard non polar | 33892256 | 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid,1TBDMS,isomer #4 | CCCCCC(=O)C=C[C@H]1C(O[Si](C)(C)C(C)(C)C)=C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O | 3000.9 | Semi standard non polar | 33892256 | 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid,1TBDMS,isomer #5 | CCCCC=C(C=C[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C | 3336.9 | Semi standard non polar | 33892256 | 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid,2TBDMS,isomer #1 | CCCCCC(=O)C=C[C@H]1C(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C | 3186.2 | Semi standard non polar | 33892256 | 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid,2TBDMS,isomer #2 | CCCCCC(=O)C=CC1=C(O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C | 3373.5 | Semi standard non polar | 33892256 | 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid,2TBDMS,isomer #3 | CCCCC=C(C=C[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3509.1 | Semi standard non polar | 33892256 | 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid,2TBDMS,isomer #4 | CCCCCC(=O)C=C[C@H]1C(O[Si](C)(C)C(C)(C)C)=C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C | 3258.6 | Semi standard non polar | 33892256 | 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid,2TBDMS,isomer #5 | CCCCCC(=O)C=CC1=C(O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O | 3293.7 | Semi standard non polar | 33892256 | 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid,2TBDMS,isomer #6 | CCCCC=C(C=C[C@H]1C(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C | 3447.6 | Semi standard non polar | 33892256 | 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid,2TBDMS,isomer #7 | CCCCCC(=O)C=C[C@H]1C(O[Si](C)(C)C(C)(C)C)=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O | 3247.0 | Semi standard non polar | 33892256 | 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid,2TBDMS,isomer #8 | CCCCC=C(C=CC1=C(O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C | 3535.2 | Semi standard non polar | 33892256 | 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid,2TBDMS,isomer #9 | CCCCC=C(C=C[C@H]1C(O[Si](C)(C)C(C)(C)C)=C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C | 3465.1 | Semi standard non polar | 33892256 | 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid,3TBDMS,isomer #1 | CCCCCC(=O)C=CC1=C(O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C | 3499.4 | Semi standard non polar | 33892256 | 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid,3TBDMS,isomer #1 | CCCCCC(=O)C=CC1=C(O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C | 3312.6 | Standard non polar | 33892256 | 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid,3TBDMS,isomer #1 | CCCCCC(=O)C=CC1=C(O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C | 3210.7 | Standard polar | 33892256 | 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid,3TBDMS,isomer #2 | CCCCC=C(C=C[C@H]1C(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3661.4 | Semi standard non polar | 33892256 | 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid,3TBDMS,isomer #2 | CCCCC=C(C=C[C@H]1C(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3381.1 | Standard non polar | 33892256 | 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid,3TBDMS,isomer #2 | CCCCC=C(C=C[C@H]1C(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3239.8 | Standard polar | 33892256 | 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid,3TBDMS,isomer #3 | CCCCCC(=O)C=C[C@H]1C(O[Si](C)(C)C(C)(C)C)=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C | 3473.4 | Semi standard non polar | 33892256 | 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid,3TBDMS,isomer #3 | CCCCCC(=O)C=C[C@H]1C(O[Si](C)(C)C(C)(C)C)=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C | 3197.3 | Standard non polar | 33892256 | 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid,3TBDMS,isomer #3 | CCCCCC(=O)C=C[C@H]1C(O[Si](C)(C)C(C)(C)C)=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C | 3214.6 | Standard polar | 33892256 | 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid,3TBDMS,isomer #4 | CCCCC=C(C=CC1=C(O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3752.6 | Semi standard non polar | 33892256 | 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid,3TBDMS,isomer #4 | CCCCC=C(C=CC1=C(O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3346.0 | Standard non polar | 33892256 | 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid,3TBDMS,isomer #4 | CCCCC=C(C=CC1=C(O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3430.1 | Standard polar | 33892256 | 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid,3TBDMS,isomer #5 | CCCCC=C(C=C[C@H]1C(O[Si](C)(C)C(C)(C)C)=C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3694.4 | Semi standard non polar | 33892256 | 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid,3TBDMS,isomer #5 | CCCCC=C(C=C[C@H]1C(O[Si](C)(C)C(C)(C)C)=C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3179.8 | Standard non polar | 33892256 | 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid,3TBDMS,isomer #5 | CCCCC=C(C=C[C@H]1C(O[Si](C)(C)C(C)(C)C)=C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3510.8 | Standard polar | 33892256 | 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid,3TBDMS,isomer #6 | CCCCC=C(C=CC1=C(O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C | 3668.7 | Semi standard non polar | 33892256 | 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid,3TBDMS,isomer #6 | CCCCC=C(C=CC1=C(O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C | 3278.9 | Standard non polar | 33892256 | 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid,3TBDMS,isomer #6 | CCCCC=C(C=CC1=C(O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C | 3470.9 | Standard polar | 33892256 | 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid,3TBDMS,isomer #7 | CCCCC=C(C=C[C@H]1C(O[Si](C)(C)C(C)(C)C)=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C | 3667.5 | Semi standard non polar | 33892256 | 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid,3TBDMS,isomer #7 | CCCCC=C(C=C[C@H]1C(O[Si](C)(C)C(C)(C)C)=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C | 3122.3 | Standard non polar | 33892256 | 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid,3TBDMS,isomer #7 | CCCCC=C(C=C[C@H]1C(O[Si](C)(C)C(C)(C)C)=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C | 3485.1 | Standard polar | 33892256 | 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid,4TBDMS,isomer #1 | CCCCC=C(C=CC1=C(O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3871.6 | Semi standard non polar | 33892256 | 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid,4TBDMS,isomer #1 | CCCCC=C(C=CC1=C(O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3460.9 | Standard non polar | 33892256 | 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid,4TBDMS,isomer #1 | CCCCC=C(C=CC1=C(O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3261.3 | Standard polar | 33892256 | 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid,4TBDMS,isomer #2 | CCCCC=C(C=C[C@H]1C(O[Si](C)(C)C(C)(C)C)=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3869.2 | Semi standard non polar | 33892256 | 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid,4TBDMS,isomer #2 | CCCCC=C(C=C[C@H]1C(O[Si](C)(C)C(C)(C)C)=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3264.2 | Standard non polar | 33892256 | 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid,4TBDMS,isomer #2 | CCCCC=C(C=C[C@H]1C(O[Si](C)(C)C(C)(C)C)=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3279.3 | Standard polar | 33892256 |
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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 - 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-0ap3-6194000000-692e3f55f725086328c5 | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid GC-MS (2 TMS) - 70eV, Positive | splash10-0072-9116700000-a7414a634aed59a617f6 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid 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 - 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid 10V, Positive-QTOF | splash10-00lr-0029000000-c108192bee06d9f45517 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid 20V, Positive-QTOF | splash10-067i-2195000000-e2f6d31cc915ea47bc76 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid 40V, Positive-QTOF | splash10-000i-9320000000-cf7cb9f4ff488a220e19 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid 10V, Negative-QTOF | splash10-0002-0019000000-3ef3528ac5a012ba1cf7 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid 20V, Negative-QTOF | splash10-001j-3179000000-c1664329895eaa047d52 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid 40V, Negative-QTOF | splash10-0a4i-9442000000-a51cbc13ffff3a3bebcf | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid 10V, Negative-QTOF | splash10-001i-0009000000-8aeabb2208178be57ea5 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid 20V, Negative-QTOF | splash10-001j-0098000000-ce118083415d8f86df33 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid 40V, Negative-QTOF | splash10-052r-5940000000-a8897005f7039527670e | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid 10V, Positive-QTOF | splash10-0159-0039000000-51d3f530d9493cecddb4 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid 20V, Positive-QTOF | splash10-014r-5296000000-645838cdbd7f470c94c1 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid 40V, Positive-QTOF | splash10-05mo-9300000000-9958abb1599b24a7052b | 2021-09-24 | Wishart Lab | View Spectrum |
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