Record Information |
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Version | 5.0 |
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Status | Predicted |
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Creation Date | 2021-09-19 05:06:42 UTC |
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Update Date | 2022-11-30 20:10:07 UTC |
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HMDB ID | HMDB0296925 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | DG(2:0/0:0/LTE4) |
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Description | DG(2:0/0:0/LTE4) 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. It is involved in the phospholipid metabolic pathway. |
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Structure | CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)OC[C@H](O)COC(C)=O)[C@@H](O)CCCC(O)=O InChI=1S/C28H45NO8S/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-26(25(32)16-15-18-27(33)34)38-21-24(29)28(35)37-20-23(31)19-36-22(2)30/h7-8,10-14,17,23-26,31-32H,3-6,9,15-16,18-21,29H2,1-2H3,(H,33,34)/b8-7-,11-10-,13-12+,17-14+/t23-,24+,25+,26-/m1/s1 |
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Synonyms | Value | Source |
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(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-3-[(2R)-3-(acetyloxy)-2-hydroxypropoxy]-2-amino-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoate | Generator | (5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-3-[(2R)-3-(acetyloxy)-2-hydroxypropoxy]-2-amino-3-oxopropyl]sulphanyl}-5-hydroxyicosa-7,9,11,14-tetraenoate | Generator | (5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-3-[(2R)-3-(acetyloxy)-2-hydroxypropoxy]-2-amino-3-oxopropyl]sulphanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid | Generator |
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Chemical Formula | C28H45NO8S |
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Average Molecular Weight | 555.73 |
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Monoisotopic Molecular Weight | 555.286588587 |
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IUPAC Name | (5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-3-[(2R)-3-(acetyloxy)-2-hydroxypropoxy]-2-amino-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid |
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Traditional Name | (5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-3-[(2R)-3-(acetyloxy)-2-hydroxypropoxy]-2-amino-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid |
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CAS Registry Number | Not Available |
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SMILES | CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)OC[C@H](O)COC(C)=O)[C@@H](O)CCCC(O)=O |
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InChI Identifier | InChI=1S/C28H45NO8S/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-26(25(32)16-15-18-27(33)34)38-21-24(29)28(35)37-20-23(31)19-36-22(2)30/h7-8,10-14,17,23-26,31-32H,3-6,9,15-16,18-21,29H2,1-2H3,(H,33,34)/b8-7-,11-10-,13-12+,17-14+/t23-,24+,25+,26-/m1/s1 |
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InChI Key | PXDKPUSQBNBRJT-IFKJJAFLSA-N |
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Chemical Taxonomy |
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Classification | Not classified |
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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 | 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 IndicesDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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DG(2:0/0:0/LTE4),4TMS,isomer #1 | CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N[Si](C)(C)C)C(=O)OC[C@@H](COC(C)=O)O[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 4362.8 | Semi standard non polar | 33892256 | DG(2:0/0:0/LTE4),4TMS,isomer #1 | CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N[Si](C)(C)C)C(=O)OC[C@@H](COC(C)=O)O[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 3919.7 | Standard non polar | 33892256 | DG(2:0/0:0/LTE4),4TMS,isomer #1 | CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N[Si](C)(C)C)C(=O)OC[C@@H](COC(C)=O)O[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 4978.4 | Standard polar | 33892256 | DG(2:0/0:0/LTE4),4TMS,isomer #2 | CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)OC[C@@H](COC(C)=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C | 4492.2 | Semi standard non polar | 33892256 | DG(2:0/0:0/LTE4),4TMS,isomer #2 | CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)OC[C@@H](COC(C)=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C | 4017.0 | Standard non polar | 33892256 | DG(2:0/0:0/LTE4),4TMS,isomer #2 | CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)OC[C@@H](COC(C)=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C | 5123.5 | Standard polar | 33892256 | DG(2:0/0:0/LTE4),4TMS,isomer #3 | CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)OC[C@@H](COC(C)=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C | 4422.8 | Semi standard non polar | 33892256 | DG(2:0/0:0/LTE4),4TMS,isomer #3 | CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)OC[C@@H](COC(C)=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C | 4070.1 | Standard non polar | 33892256 | DG(2:0/0:0/LTE4),4TMS,isomer #3 | CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)OC[C@@H](COC(C)=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C | 5179.9 | Standard polar | 33892256 | DG(2:0/0:0/LTE4),4TMS,isomer #4 | CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)OC[C@H](O)COC(C)=O)N([Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 4417.1 | Semi standard non polar | 33892256 | DG(2:0/0:0/LTE4),4TMS,isomer #4 | CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)OC[C@H](O)COC(C)=O)N([Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 4028.1 | Standard non polar | 33892256 | DG(2:0/0:0/LTE4),4TMS,isomer #4 | CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)OC[C@H](O)COC(C)=O)N([Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 5089.1 | Standard polar | 33892256 |
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