Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2021-08-27 18:05:08 UTC |
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Update Date | 2021-09-14 15:42:32 UTC |
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HMDB ID | HMDB0242155 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | (2R)-2-Hydroxy-3-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]propyl (9Z,12Z)-octadeca-9,12-dienoate |
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Description | (2R)-2-Hydroxy-3-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]propyl (9Z,12Z)-octadeca-9,12-dienoate belongs to the class of organic compounds known as 1-acyl-sn-glycerol-3-phosphoinositols. These are glycerophosphoinositols where the glycerol is acylated only at position O-1 with a fatty acid. Based on a literature review very few articles have been published on (2R)-2-Hydroxy-3-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]propyl (9Z,12Z)-octadeca-9,12-dienoate. |
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Structure | CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OC1[C@H](O)[C@@H](O)C(O)[C@@H](O)[C@H]1O InChI=1S/C27H49O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)37-18-20(28)19-38-40(35,36)39-27-25(33)23(31)22(30)24(32)26(27)34/h6-7,9-10,20,22-28,30-34H,2-5,8,11-19H2,1H3,(H,35,36)/b7-6-,10-9-/t20-,22?,23-,24+,25-,26-,27?/m1/s1 |
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Synonyms | Value | Source |
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(2R)-2-Hydroxy-3-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]propyl (9Z,12Z)-octadeca-9,12-dienoic acid | Generator |
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Chemical Formula | C27H49O12P |
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Average Molecular Weight | 596.651 |
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Monoisotopic Molecular Weight | 596.296164016 |
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IUPAC Name | [(2R)-2-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]({[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid |
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Traditional Name | (2R)-2-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy([(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid |
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CAS Registry Number | Not Available |
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SMILES | CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OC1[C@H](O)[C@@H](O)C(O)[C@@H](O)[C@H]1O |
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InChI Identifier | InChI=1S/C27H49O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)37-18-20(28)19-38-40(35,36)39-27-25(33)23(31)22(30)24(32)26(27)34/h6-7,9-10,20,22-28,30-34H,2-5,8,11-19H2,1H3,(H,35,36)/b7-6-,10-9-/t20-,22?,23-,24+,25-,26-,27?/m1/s1 |
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InChI Key | SAHCQBPGXQFTRA-VXWHVBKLSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 1-acyl-sn-glycerol-3-phosphoinositols. These are glycerophosphoinositols where the glycerol is acylated only at position O-1 with a fatty acid. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Glycerophospholipids |
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Sub Class | Glycerophosphoinositols |
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Direct Parent | 1-acyl-sn-glycerol-3-phosphoinositols |
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Alternative Parents | |
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Substituents | - 1-acyl-sn-glycerol-3-phosphoinositol
- Inositol phosphate
- Dialkyl phosphate
- Fatty acid ester
- Cyclohexanol
- Fatty acyl
- Alkyl phosphate
- Phosphoric acid ester
- Organic phosphoric acid derivative
- Cyclitol or derivatives
- Cyclic alcohol
- Secondary alcohol
- Carboxylic acid ester
- Polyol
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aliphatic homomonocyclic compound
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Molecular Framework | Aliphatic homomonocyclic 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 | 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 | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
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DeepCCS | [M+H]+ | 231.482 | 30932474 | DeepCCS | [M-H]- | 229.657 | 30932474 | DeepCCS | [M-2H]- | 262.897 | 30932474 | DeepCCS | [M+Na]+ | 237.097 | 30932474 |
Predicted Kovats Retention IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
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(2R)-2-Hydroxy-3-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]propyl (9Z,12Z)-octadeca-9,12-dienoate | CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OC1[C@H](O)[C@@H](O)C(O)[C@@H](O)[C@H]1O | 4306.1 | Standard polar | 33892256 | (2R)-2-Hydroxy-3-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]propyl (9Z,12Z)-octadeca-9,12-dienoate | CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OC1[C@H](O)[C@@H](O)C(O)[C@@H](O)[C@H]1O | 3987.8 | Standard non polar | 33892256 | (2R)-2-Hydroxy-3-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]propyl (9Z,12Z)-octadeca-9,12-dienoate | CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OC1[C@H](O)[C@@H](O)C(O)[C@@H](O)[C@H]1O | 4503.4 | Semi standard non polar | 33892256 |
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