Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2008-10-23 09:32:38 UTC |
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Update Date | 2021-09-14 15:40:10 UTC |
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HMDB ID | HMDB0011127 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 1,2-Di-(9Z,12Z,15Z-octadecatrienoyl)-3-(Galactosyl-alpha-1-6-Galactosyl-beta-1)-glycerol |
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Description | (2S)-1-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-3-{[(2R,5R,6R)-3,4,5-trihydroxy-6-({[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate belongs to the class of organic compounds known as glycosyldiacylglycerols. These are diacylglycerols that carry a saccharide moiety linked to the glycerol (2S)-1-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-3-{[(2R,5R,6R)-3,4,5-trihydroxy-6-({[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | [H][C@](CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)C(O)C2O)[C@H](O)C(O)C1O)(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC InChI=1S/C51H84O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(53)61-36-39(64-43(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-62-50-49(60)47(58)45(56)41(66-50)38-63-51-48(59)46(57)44(55)40(35-52)65-51/h5-8,11-14,17-20,39-41,44-52,55-60H,3-4,9-10,15-16,21-38H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-/t39-,40-,41-,44+,45+,46?,47?,48?,49?,50-,51-/m1/s1 |
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Synonyms | Value | Source |
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(2S)-1-[(9Z,12Z,15Z)-Octadeca-9,12,15-trienoyloxy]-3-{[(2R,5R,6R)-3,4,5-trihydroxy-6-({[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid | Generator | 1,2 Di-(9Z,12Z,15Z-octadecatrienoyl)-3-( gal alpha 1-6gal beta 1)-sn-glycerol | HMDB | 1,2 Di-(9Z,12Z,15Z-octadecatrienoyl)-3-(gal alpha 1-6gal beta 1)-sn-glycerol | HMDB | 1,2 Di-(9Z,12Z,15Z-octadecatrienoyl)-3-(gala1-6galb1)-sn-glycerol | HMDB | [2-[(9Z,12Z,15Z)-Octadeca-9,12,15-trienoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-propyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate | HMDB | [2-[(9Z,12Z,15Z)-Octadeca-9,12,15-trienoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-propyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid | HMDB | 1,2-Di-(9Z,12Z,15Z-octadecatrienoyl)-3-(galactosyl-a-1-6-galactosyl-b-1)-glycerol | Generator | 1,2-Di-(9Z,12Z,15Z-octadecatrienoyl)-3-(galactosyl-α-1-6-galactosyl-β-1)-glycerol | Generator |
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Chemical Formula | C51H84O15 |
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Average Molecular Weight | 937.2037 |
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Monoisotopic Molecular Weight | 936.581022018 |
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IUPAC Name | (2S)-1-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-3-{[(2R,5R,6R)-3,4,5-trihydroxy-6-({[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate |
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Traditional Name | (2S)-1-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-3-{[(2R,5R,6R)-3,4,5-trihydroxy-6-({[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate |
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CAS Registry Number | Not Available |
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SMILES | [H][C@](CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)C(O)C2O)[C@H](O)C(O)C1O)(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC |
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InChI Identifier | InChI=1S/C51H84O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(53)61-36-39(64-43(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-62-50-49(60)47(58)45(56)41(66-50)38-63-51-48(59)46(57)44(55)40(35-52)65-51/h5-8,11-14,17-20,39-41,44-52,55-60H,3-4,9-10,15-16,21-38H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-/t39-,40-,41-,44+,45+,46?,47?,48?,49?,50-,51-/m1/s1 |
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InChI Key | KDYAPQVYJXUQNY-JTADZIJASA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as glycosyldiacylglycerols. These are diacylglycerols that carry a saccharide moiety linked to the glycerol. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Glycerolipids |
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Sub Class | Glycosylglycerols |
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Direct Parent | Glycosyldiacylglycerols |
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Alternative Parents | |
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Substituents | - Glycosyldiacylglycerol
- Fatty acyl glycoside
- Fatty acyl glycoside of mono- or disaccharide
- Octadecanoid
- Disaccharide
- Glycosyl compound
- O-glycosyl compound
- Fatty acid ester
- Fatty acyl
- Oxane
- Dicarboxylic acid or derivatives
- Secondary alcohol
- Carboxylic acid ester
- Polyol
- Organoheterocyclic compound
- Oxacycle
- Carboxylic acid derivative
- Acetal
- Primary alcohol
- Organic oxygen compound
- Organic oxide
- Alcohol
- Hydrocarbon derivative
- Carbonyl group
- Organooxygen compound
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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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 | Solid |
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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 | Not Available | Not Available | LogP | Not Available | Not Available |
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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 IndicesNot Available |
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| MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Di-(9Z,12Z,15Z-octadecatrienoyl)-3-(Galactosyl-alpha-1-6-Galactosyl-beta-1)-glycerol 10V, Positive-QTOF | splash10-0cdr-0142009108-55ff8b7b0043ac258d5a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Di-(9Z,12Z,15Z-octadecatrienoyl)-3-(Galactosyl-alpha-1-6-Galactosyl-beta-1)-glycerol 20V, Positive-QTOF | splash10-08fr-0368239313-e4566539ea530b050278 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Di-(9Z,12Z,15Z-octadecatrienoyl)-3-(Galactosyl-alpha-1-6-Galactosyl-beta-1)-glycerol 40V, Positive-QTOF | splash10-03yr-1587319543-8160be2a2c9fac3ea2bf | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Di-(9Z,12Z,15Z-octadecatrienoyl)-3-(Galactosyl-alpha-1-6-Galactosyl-beta-1)-glycerol 10V, Negative-QTOF | splash10-056r-1291012103-97a870c96af66fa108de | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Di-(9Z,12Z,15Z-octadecatrienoyl)-3-(Galactosyl-alpha-1-6-Galactosyl-beta-1)-glycerol 20V, Negative-QTOF | splash10-056r-2493002002-bedf1b640620f391c082 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Di-(9Z,12Z,15Z-octadecatrienoyl)-3-(Galactosyl-alpha-1-6-Galactosyl-beta-1)-glycerol 40V, Negative-QTOF | splash10-004i-4391000100-cbda2ee4a5730d3f4ff4 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Di-(9Z,12Z,15Z-octadecatrienoyl)-3-(Galactosyl-alpha-1-6-Galactosyl-beta-1)-glycerol 10V, Positive-QTOF | splash10-07br-4311013198-3602e4c4d8bb4472341c | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Di-(9Z,12Z,15Z-octadecatrienoyl)-3-(Galactosyl-alpha-1-6-Galactosyl-beta-1)-glycerol 20V, Positive-QTOF | splash10-066v-9632003344-711529d354ffc82d77a3 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Di-(9Z,12Z,15Z-octadecatrienoyl)-3-(Galactosyl-alpha-1-6-Galactosyl-beta-1)-glycerol 40V, Positive-QTOF | splash10-02ai-9665711200-f52f7fe74e17470f6999 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Di-(9Z,12Z,15Z-octadecatrienoyl)-3-(Galactosyl-alpha-1-6-Galactosyl-beta-1)-glycerol 10V, Negative-QTOF | splash10-053i-0019003002-054fc5274ef9104705ff | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Di-(9Z,12Z,15Z-octadecatrienoyl)-3-(Galactosyl-alpha-1-6-Galactosyl-beta-1)-glycerol 20V, Negative-QTOF | splash10-0a59-2017309011-709ab67c63f24c046b1e | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Di-(9Z,12Z,15Z-octadecatrienoyl)-3-(Galactosyl-alpha-1-6-Galactosyl-beta-1)-glycerol 40V, Negative-QTOF | splash10-0a4i-9238000010-2a431598a4d98d191ff1 | 2021-09-25 | Wishart Lab | View Spectrum |
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