Record Information |
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Version | 1.0 |
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Creation Date | 2016-09-30 23:31:45 UTC |
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Update Date | 2020-05-21 16:27:45 UTC |
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BMDB ID | BMDB0007159 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | DG(18:0/18:1(11Z)/0:0) |
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Description | DG(18:0/18:1(11Z)/0:0), also known as dg(18:0/18:1(11z)/0:0) or DAG(18:0/18:1), belongs to the class of organic compounds known as 1,2-dg(18:0/18:1(11z)/0:0)s. These are dg(18:0/18:1(11z)/0:0)s containing a glycerol acylated at positions 1 and 2. DG(18:0/18:1(11Z)/0:0) is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). DG(18:0/18:1(11Z)/0:0) participates in a number of enzymatic reactions, within cattle. In particular, DG(18:0/18:1(11Z)/0:0) can be biosynthesized from PA(18:0/18:1(11Z)); which is mediated by the enzyme phosphatidate phosphatase. Furthermore, DG(18:0/18:1(11Z)/0:0) and oleoyl-CoA can be converted into TG(18:0/18:1(11Z)/18:1(9Z)) through its interaction with the enzyme dg(18:0/18:1(11z)/0:0) O-acyltransferase. Furthermore, DG(18:0/18:1(11Z)/0:0) can be biosynthesized from PA(18:0/18:1(11Z)); which is catalyzed by the enzyme phosphatidate phosphatase. Finally, DG(18:0/18:1(11Z)/0:0) and gamma-linolenoyl-CoA can be converted into TG(18:0/18:1(11Z)/18:3(6Z,9Z,12Z)) through its interaction with the enzyme dg(18:0/18:1(11z)/0:0) O-acyltransferase. In cattle, DG(18:0/18:1(11Z)/0:0) is involved in a couple of metabolic pathways, which include de novo triacylglycerol biosynthesis TG(18:0/18:1(11Z)/18:1(9Z)) pathway and de novo triacylglycerol biosynthesis TG(18:0/18:1(11Z)/18:3(6Z,9Z,12Z)) pathway. |
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Structure | |
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Synonyms | Value | Source |
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1-Stearoyl-2-vaccenoyl-sn-glycerol | HMDB | DAG(18:0/18:1) | HMDB | DAG(18:0/18:1N7) | HMDB | DAG(18:0/18:1W7) | HMDB | DAG(36:1) | HMDB | DG(18:0/18:1) | HMDB | DG(18:0/18:1N7) | HMDB | DG(18:0/18:1W7) | HMDB | DG(36:1) | HMDB | Diacylglycerol | HMDB | Diacylglycerol(18:0/18:1) | HMDB | Diacylglycerol(18:0/18:1n7) | HMDB | Diacylglycerol(18:0/18:1W7) | HMDB | Diacylglycerol(36:1) | HMDB | Diglyceride | HMDB | 1-Octadecanoyl-2-(11Z-octadecenoyl)-sn-glycerol | HMDB | DG(18:0/18:1(11Z)/0:0) | Lipid Annotator |
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Chemical Formula | C39H74O5 |
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Average Molecular Weight | 623.0019 |
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Monoisotopic Molecular Weight | 622.553625478 |
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IUPAC Name | (2S)-1-hydroxy-3-(octadecanoyloxy)propan-2-yl (11Z)-octadec-11-enoate |
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Traditional Name | diacylglycerol |
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CAS Registry Number | Not Available |
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SMILES | [H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCC |
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InChI Identifier | InChI=1S/C39H74O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,37,40H,3-13,15,17-36H2,1-2H3/b16-14-/t37-/m0/s1 |
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InChI Key | YJORXFQCYXMMHL-KDKAWYBRSA-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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Status | Expected but not Quantified |
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Origin | |
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Biofunction | Not Available |
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Application | Not Available |
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Cellular locations | |
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Physical Properties |
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State | Solid |
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Experimental 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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Predicted Properties | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive | splash10-029i-4391446000-ed2227b5d77c37640c53 | View in MoNA |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | View in JSpectraViewer |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS ("DG(18:0/18:1(11Z)/0:0),1TMS,#1" TMS) - 70eV, Positive | Not Available | View in JSpectraViewer |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-0000009000-fce9091ab20877af1859 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-052o-0009004000-31e141f7dec25acc8594 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000f-0009004000-8978ea08da2193fc6059 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00dr-2057109000-bd386daa9473d916ad70 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-3296002000-acedd6f41f10584769a6 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014r-7697100000-081ee0587e4718774da7 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-0000009000-8b1291422a70b2640ab8 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-0000009000-8b1291422a70b2640ab8 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03di-0009000000-602c71feebdd81b7a4e6 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-1044009000-b06b88971a4a6bb66cbf | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-2093000000-339bdaf2372dfce18ca0 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00lr-1191000000-318ba0d71ab598d50362 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-0000009000-bab9e83f09359631bc8f | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-052o-0009004000-9f455557dd938e5b9983 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000f-0009004000-818182964e61f6d27663 | View in MoNA |
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Pathways | |
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