Record Information |
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Version | 5.0 |
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Status | Predicted |
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Creation Date | 2021-09-19 14:12:02 UTC |
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Update Date | 2022-11-30 20:10:38 UTC |
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HMDB ID | HMDB0298170 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | DG(a-25:0/LTE4/0:0) |
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Description | (5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-{[(2S)-1-hydroxy-3-[(22-methyltetracosanoyl)oxy]propan-2-yl]oxy}-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid belongs to the class of organic compounds known as leukotrienes. These are eicosanoids containing a hydroxyl group attached to the aliphatic chain of an arachidonic acid. Leukotrienes have four double bonds, three (and only three) of which are conjugated. Based on a literature review very few articles have been published on (5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-{[(2S)-1-hydroxy-3-[(22-methyltetracosanoyl)oxy]propan-2-yl]oxy}-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid. |
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Structure | CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)[C@@H](O)CCCC(O)=O InChI=1S/C51H91NO8S/c1-4-6-7-8-9-10-11-21-24-27-30-33-38-48(47(54)37-35-39-49(55)56)61-43-46(52)51(58)60-45(41-53)42-59-50(57)40-34-31-28-25-22-19-17-15-13-12-14-16-18-20-23-26-29-32-36-44(3)5-2/h9-10,21,24,27,30,33,38,44-48,53-54H,4-8,11-20,22-23,25-26,28-29,31-32,34-37,39-43,52H2,1-3H3,(H,55,56)/b10-9-,24-21-,30-27+,38-33+/t44?,45-,46-,47-,48+/m0/s1 |
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Synonyms | Value | Source |
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(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-{[(2S)-1-hydroxy-3-[(22-methyltetracosanoyl)oxy]propan-2-yl]oxy}-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoate | Generator | (5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-{[(2S)-1-hydroxy-3-[(22-methyltetracosanoyl)oxy]propan-2-yl]oxy}-3-oxopropyl]sulphanyl}-5-hydroxyicosa-7,9,11,14-tetraenoate | Generator | (5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-{[(2S)-1-hydroxy-3-[(22-methyltetracosanoyl)oxy]propan-2-yl]oxy}-3-oxopropyl]sulphanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid | Generator |
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Chemical Formula | C51H91NO8S |
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Average Molecular Weight | 878.35 |
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Monoisotopic Molecular Weight | 877.646540068 |
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IUPAC Name | (5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-{[(2S)-1-hydroxy-3-[(22-methyltetracosanoyl)oxy]propan-2-yl]oxy}-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)-2-amino-3-{[(2S)-1-hydroxy-3-[(22-methyltetracosanoyl)oxy]propan-2-yl]oxy}-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)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)[C@@H](O)CCCC(O)=O |
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InChI Identifier | InChI=1S/C51H91NO8S/c1-4-6-7-8-9-10-11-21-24-27-30-33-38-48(47(54)37-35-39-49(55)56)61-43-46(52)51(58)60-45(41-53)42-59-50(57)40-34-31-28-25-22-19-17-15-13-12-14-16-18-20-23-26-29-32-36-44(3)5-2/h9-10,21,24,27,30,33,38,44-48,53-54H,4-8,11-20,22-23,25-26,28-29,31-32,34-37,39-43,52H2,1-3H3,(H,55,56)/b10-9-,24-21-,30-27+,38-33+/t44?,45-,46-,47-,48+/m0/s1 |
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InChI Key | BBHJCHHOORYXBV-HEHHZRTNSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as leukotrienes. These are eicosanoids containing a hydroxyl group attached to the aliphatic chain of an arachidonic acid. Leukotrienes have four double bonds, three (and only three) of which are conjugated. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Eicosanoids |
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Direct Parent | Leukotrienes |
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Alternative Parents | |
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Substituents | - Leukotriene
- Hydroxyeicosatetraenoic acid
- Alpha-amino acid ester
- Cysteine or derivatives
- Diradylglycerol
- Diacylglycerol
- Alpha-amino acid or derivatives
- 1,2-acyl-sn-glycerol
- Tricarboxylic acid or derivatives
- Glycerolipid
- Thia fatty acid
- Hydroxy fatty acid
- Fatty acid ester
- Amino acid
- Secondary alcohol
- Carboxylic acid ester
- Amino acid or derivatives
- Dialkylthioether
- Sulfenyl compound
- Thioether
- Carboxylic acid
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Primary amine
- Primary alcohol
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Primary aliphatic amine
- Carbonyl group
- Amine
- 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 | 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 | 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 IndicesNot Available |
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