Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2017-05-19 05:07:16 UTC |
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Update Date | 2022-11-30 19:16:11 UTC |
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HMDB ID | HMDB0093245 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | DG(a-13:0/i-18:0/0:0) |
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Description | DG(a-13:0/i-18:0/0:0) belongs to the family of Diacylglycerols. These are glycerolipids lipids containing a common glycerol backbone to which at least one fatty acyl group is esterified. DG(a-13:0/i-18:0/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway. |
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Structure | [H][C@](CO)(COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCC(C)C InChI=1S/C34H66O5/c1-5-31(4)25-21-17-14-15-18-22-26-33(36)38-29-32(28-35)39-34(37)27-23-19-13-11-9-7-6-8-10-12-16-20-24-30(2)3/h30-32,35H,5-29H2,1-4H3/t31?,32-/m0/s1 |
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Synonyms | Value | Source |
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1-anteisotridecanoyl-2-isooctadecanoyl-sn-glycerol | Lipid Annotator, HMDB | DAG(a-13:0/i-18:0) | Lipid Annotator, HMDB | Diacylglycerol(31:0) | Lipid Annotator, HMDB | DAG(31:0) | Lipid Annotator, HMDB | Diglyceride | Lipid Annotator, HMDB | DG(a-13:0/i-18:0/0:0) | Lipid Annotator | DG(a-13:0/i-18:0) | Lipid Annotator, HMDB | DG(31:0) | Lipid Annotator, HMDB | Diacylglycerol | Lipid Annotator, HMDB | Diacylglycerol(a-13:0/i-18:0) | Lipid Annotator, HMDB |
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Chemical Formula | C34H66O5 |
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Average Molecular Weight | 554.897 |
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Monoisotopic Molecular Weight | 554.491025225 |
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IUPAC Name | (2S)-1-hydroxy-3-[(10-methyldodecanoyl)oxy]propan-2-yl 16-methylheptadecanoate |
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Traditional Name | (2S)-1-hydroxy-3-[(10-methyldodecanoyl)oxy]propan-2-yl 16-methylheptadecanoate |
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CAS Registry Number | Not Available |
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SMILES | [H][C@](CO)(COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCC(C)C |
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InChI Identifier | InChI=1S/C34H66O5/c1-5-31(4)25-21-17-14-15-18-22-26-33(36)38-29-32(28-35)39-34(37)27-23-19-13-11-9-7-6-8-10-12-16-20-24-30(2)3/h30-32,35H,5-29H2,1-4H3/t31?,32-/m0/s1 |
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InChI Key | URNOPLMSTYNHEY-JYUUXGOASA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 1,2-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 2. |
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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 | Diradylglycerols |
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Direct Parent | 1,2-diacylglycerols |
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Alternative Parents | |
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Substituents | - 1,2-acyl-sn-glycerol
- Fatty acid ester
- Fatty acyl
- Dicarboxylic acid or derivatives
- Carboxylic acid ester
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | |
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Disposition | |
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Process | |
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Role | |
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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 IndicesUnderivatizedDerivatized |
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Spectra |
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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 - DG(a-13:0/i-18:0/0:0) GC-MS (1 TMS) - 70eV, Positive | splash10-07il-9722102000-240e65b659130aed0bcf | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - DG(a-13:0/i-18:0/0:0) GC-MS ("DG(a-13:0/i-18:0/0:0),1TMS,#1" TMS) - 70eV, Positive | Not Available | 2021-10-14 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - DG(a-13:0/i-18:0/0:0) GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-10-15 | 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 - DG(a-13:0/i-18:0/0:0) 10V, Positive-QTOF | splash10-00di-0000090000-661e7490c4a4f33750c7 | 2017-10-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - DG(a-13:0/i-18:0/0:0) 20V, Positive-QTOF | splash10-00du-0099090000-20f00545376168d40282 | 2017-10-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - DG(a-13:0/i-18:0/0:0) 40V, Positive-QTOF | splash10-00dl-0099090000-c09e0cd399c7188b77d7 | 2017-10-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - DG(a-13:0/i-18:0/0:0) 10V, Positive-QTOF | splash10-00di-0000090000-6ba60dd2741c679ba5aa | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - DG(a-13:0/i-18:0/0:0) 20V, Positive-QTOF | splash10-00du-0088090000-57dc8d5d1c0e9e53f02a | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - DG(a-13:0/i-18:0/0:0) 40V, Positive-QTOF | splash10-00dl-0088090000-b3e004864444ed4e9239 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - DG(a-13:0/i-18:0/0:0) 10V, Positive-QTOF | splash10-004i-0000090000-40ef0979f3418634589b | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - DG(a-13:0/i-18:0/0:0) 20V, Positive-QTOF | splash10-004i-0000090000-40ef0979f3418634589b | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - DG(a-13:0/i-18:0/0:0) 40V, Positive-QTOF | splash10-03do-0099010000-1c3cce9eebceb2d7c7d1 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - DG(a-13:0/i-18:0/0:0) 10V, Negative-QTOF | splash10-0w30-1090040000-865c345e9df915fd08a2 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - DG(a-13:0/i-18:0/0:0) 20V, Negative-QTOF | splash10-03e9-3193010000-057096f662db72f27970 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - DG(a-13:0/i-18:0/0:0) 40V, Negative-QTOF | splash10-08gj-1590000000-76e2713319b8aebd3ce5 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - DG(a-13:0/i-18:0/0:0) 10V, Positive-QTOF | splash10-066u-2195050000-8290b265c509852d51ad | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - DG(a-13:0/i-18:0/0:0) 20V, Positive-QTOF | splash10-014i-5792010000-092ee811b281105810a0 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - DG(a-13:0/i-18:0/0:0) 40V, Positive-QTOF | splash10-0api-9320000000-42de61eb5fb0708c5966 | 2021-09-24 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | Not Available |
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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| Not Available |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | FDB065206 |
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KNApSAcK ID | Not Available |
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Chemspider ID | Not Available |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 131802235 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - Quehenberger O, Armando AM, Brown AH, Milne SB, Myers DS, Merrill AH, Bandyopadhyay S, Jones KN, Kelly S, Shaner RL, Sullards CM, Wang E, Murphy RC, Barkley RM, Leiker TJ, Raetz CR, Guan Z, Laird GM, Six DA, Russell DW, McDonald JG, Subramaniam S, Fahy E, Dennis EA: Lipidomics reveals a remarkable diversity of lipids in human plasma. J Lipid Res. 2010 Nov;51(11):3299-305. doi: 10.1194/jlr.M009449. Epub 2010 Jul 29. [PubMed:20671299 ]
- Lopez-Lopez A, Lopez-Sabater MC, Campoy-Folgoso C, Rivero-Urgell M, Castellote-Bargallo AI: Fatty acid and sn-2 fatty acid composition in human milk from Granada (Spain) and in infant formulas. Eur J Clin Nutr. 2002 Dec;56(12):1242-54. [PubMed:12494309 ]
- Jenkins B, West JA, Koulman A: A review of odd-chain fatty acid metabolism and the role of pentadecanoic Acid (c15:0) and heptadecanoic Acid (c17:0) in health and disease. Molecules. 2015 Jan 30;20(2):2425-44. doi: 10.3390/molecules20022425. [PubMed:25647578 ]
- Kingsbury KJ, Morgan DM: The analysis of the fatty acids of normal human depot fat by gas-liquid chromatography. Biochem J. 1964 Jan;90(1):140-7. [PubMed:5832283 ]
- Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
- Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
- Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
- Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
- Ghosh S, Strum JC, Bell RM: Lipid biochemistry: functions of glycerolipids and sphingolipids in cellular signaling. FASEB J. 1997 Jan;11(1):45-50. [PubMed:9034165 ]
- Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
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