Record Information |
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Version | 1.0 |
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Creation date | 2011-09-21 00:43:10 UTC |
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Update date | 2020-04-06 23:43:25 UTC |
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Primary ID | FDB024352 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | DG(18:0/18:0/0:0) |
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Description | DG(18:0/18:0/0:0) 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(18:0/18:0/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway. |
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CAS Number | Not Available |
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Structure | |
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Synonyms | Synonym | Source |
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(-)-(S)-Glycerin-1,2-distearat | HMDB | (2S)-1,2-Bis-O-stearylglycerol | HMDB | (2S)-3-Hydroxypropane-1,2-diyl distearoate | HMDB | (S)-(-)-1,2-Distearoyl-sn-glycerol | HMDB | (S)-1,2-Dioctadecanoylglycerol | HMDB | (S)-1,2-Distearoylglycerol | HMDB | (S)-2,3-Bis-stearoyloxy-propan-1-ol | HMDB | 1,2-Di-O-stearoyl-sn-glycerol | HMDB | 1,2-Distearoyl-sn-glycerol | HMDB | Diacyl glycerol | HMDB | (2S)-3-Hydroxypropane-1,2-diyl distearoic acid | HMDB | DAG(36:0) | HMDB | DAG(18:0/18:0) | HMDB | Diacylglycerol(36:0) | HMDB | Diacylglycerol(18:0/18:0) | HMDB | Diglyceride | HMDB | DG(18:0/18:0) | HMDB | 1,2-Distearoyl-rac-glycerol | HMDB | Diacylglycerol | HMDB | 1,2-Dioctadecanoyl-rac-glycerol | HMDB | DG(36:0) | HMDB | DG(18:0/18:0/0:0) | Lipid Annotator | 1,2-Dioctadecanoyl-sn-glycerol | ChEBI | 1,2-distearoyl-rac-glycerol | hmdb |
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Predicted Properties | |
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Chemical Formula | C39H76O5 |
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IUPAC name | (2S)-1-hydroxy-3-(octadecanoyloxy)propan-2-yl octadecanoate |
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InChI Identifier | InChI=1S/C39H76O5/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/h37,40H,3-36H2,1-2H3/t37-/m0/s1 |
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InChI Key | UHUSDOQQWJGJQS-QNGWXLTQSA-N |
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Isomeric SMILES | [H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC |
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Average Molecular Weight | 625.0177 |
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Monoisotopic Molecular Weight | 624.569275542 |
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Classification |
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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 | |
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Ontology |
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Physiological effect | Health effect: |
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Disposition | Route of exposure: Source: Biological location: |
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Process | Naturally occurring process: |
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Role | Industrial application: Biological role: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Solid | |
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Physical Description | Not Available | |
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Mass Composition | Not Available | |
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Melting Point | Not Available | |
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Boiling Point | Not Available | |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | DG(18:0/18:0/0:0), 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-03dr-5151956000-f3cfe411b34b1c221b64 | Spectrum | Predicted GC-MS | DG(18:0/18:0/0:0), TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | DG(18:0/18:0/0:0), "DG(18:0/18:0/0:0),1TMS,#1" TMS, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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MS/MS | LC-MS/MS Spectrum - Orbitrap 22V, positive | splash10-0a4i-0000009000-8e2b49808d5e3ba8021b | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 29V, positive | splash10-0a4i-7440009000-7ae5fe88175fdeb6fb5f | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 37V, positive | splash10-0a5a-9310001000-85fce82520a3cc11397a | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 52V, positive | splash10-0ac1-9100000000-a1f2263667fdc881e94c | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 59V, positive | splash10-0ac1-9100000000-3d9ba6996495929e12f1 | 2020-07-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-0000009000-b7a4da88d31b5bcc2c45 | 2017-10-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-052f-0009009000-1ba3fc9d6773d912e0ef | 2017-10-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-0009009000-e19946aa33b3b6470f09 | 2017-10-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-05r3-1049008000-49dcad482d1f6cdbdb6c | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-066u-3197102000-2f093b5f0a07bfed3cb4 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0693-9373000000-93a030c229e94346a6e1 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00e9-1054009000-050434164c58cd42a01a | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-2095001000-85b9d03fc704e33c4ca1 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00lr-1091000000-17b8d9f52bf6076415d6 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-0000009000-4f85695573a777cd0fb7 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-052f-0008009000-7bc5dee7fe55e1f72047 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-0008009000-0348034e2d9f82dbea4a | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-0000009000-0c5603e78a419f79d9c2 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-0000009000-0c5603e78a419f79d9c2 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03di-0009001000-1fc1ebe517eccab43dab | 2021-09-25 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 7822655 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | C00165 |
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Pubchem Compound ID | 9543705 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB07158 |
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CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | DGA |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Name | Gene Name | UniProt ID |
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Pancreatic triacylglycerol lipase | PNLIP | P16233 | Hepatic triacylglycerol lipase | LIPC | P11150 | Lysosomal acid lipase/cholesteryl ester hydrolase | LIPA | P38571 | Inactive pancreatic lipase-related protein 1 | PNLIPRP1 | P54315 | Patatin-like phospholipase domain-containing protein 3 | PNPLA3 | Q9NST1 | Gastric triacylglycerol lipase | LIPF | P07098 | Endothelial lipase | LIPG | Q9Y5X9 | Diacylglycerol O-acyltransferase 1 | DGAT1 | O75907 | Pancreatic lipase-related protein 2 | PNLIPRP2 | P54317 | Lipoprotein lipase | LPL | P06858 | 2-acylglycerol O-acyltransferase 2 | MOGAT2 | Q3SYC2 | Patatin-like phospholipase domain-containing protein 4 | PNPLA4 | P41247 | Diacylglycerol O-acyltransferase 2 | DGAT2 | Q96PD7 | 2-acylglycerol O-acyltransferase 1 | MOGAT1 | Q96PD6 | 2-acylglycerol O-acyltransferase 3 | MOGAT3 | Q86VF5 | Patatin-like phospholipase domain-containing protein 2 | PNPLA2 | Q96AD5 | Pancreatic lipase-related protein 3 | PNLIPRP3 | Q17RR3 | Choline-phosphate cytidylyltransferase A | PCYT1A | P49585 | Acyl-CoA wax alcohol acyltransferase 2 | AWAT2 | Q6E213 | Acyl-CoA wax alcohol acyltransferase 1 | AWAT1 | Q58HT5 | Galactosylceramide sulfotransferase | GAL3ST1 | Q99999 | Phosphatidate cytidylyltransferase 2 | CDS2 | O95674 | Phosphatidylcholine:ceramide cholinephosphotransferase 2 | SGMS2 | Q8NHU3 | Phosphatidylcholine:ceramide cholinephosphotransferase 1 | SGMS1 | Q86VZ5 | Diacylglycerol O-acyltransferase 2-like protein 6 | DGAT2L6 | Q6ZPD8 | Putative diacylglycerol O-acyltransferase 2-like protein 7 | DGAT2L7 | Q6IED9 | CDC42 binding protein kinase beta (DMPK-like) | CDC42BPB | A9JR72 | Kinase suppressor of Ras 2 | KSR2 | Q6VAB6 | Tensin-like C1 domain-containing phosphatase | TENC1 | Q63HR2 | Kinase suppressor of Ras 1 | KSR1 | Q8IVT5 | CDC42-binding protein kinase beta | CDC42BPA | Q8IWQ7 |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | |
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