| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-10-03 18:23:04 UTC |
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| Update Date | 2020-05-11 20:42:37 UTC |
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| BMDB ID | BMDB0011696 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | SM(d17:1/24:1(15Z)) |
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| Description | (2-{[(2S,4E)-3-hydroxy-2-{[(15Z)-1-hydroxytetracos-15-en-1-ylidene]amino}heptadec-4-en-1-yl phosphonato]oxy}ethyl)trimethylazanium belongs to the class of organic compounds known as phosphocholines. Phosphocholines are compounds containing a [2-(trimethylazaniumyl)ethoxy]phosphonic acid or derivative. Based on a literature review very few articles have been published on (2-{[(2S,4E)-3-hydroxy-2-{[(15Z)-1-hydroxytetracos-15-en-1-ylidene]amino}heptadec-4-en-1-yl phosphonato]oxy}ethyl)trimethylazanium. |
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| Structure | |
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| Synonyms | Not Available |
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| Chemical Formula | C46H91N2O6P |
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| Average Molecular Weight | 799.216 |
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| Monoisotopic Molecular Weight | 798.661475656 |
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| IUPAC Name | (2-{[(2S,4E)-3-hydroxy-2-[(15Z)-tetracos-15-enamido]heptadec-4-en-1-yl phosphono]oxy}ethyl)trimethylazanium |
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| Traditional Name | (2-{[(2S,4E)-3-hydroxy-2-[(15Z)-tetracos-15-enamido]heptadec-4-en-1-yl phosphono]oxy}ethyl)trimethylazanium |
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| CAS Registry Number | Not Available |
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| SMILES | CCCCCCCCCCCC\C=C\C(O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC |
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| InChI Identifier | InChI=1S/C46H91N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-46(50)47-44(43-54-55(51,52)53-42-41-48(3,4)5)45(49)39-37-35-33-31-29-19-17-15-13-11-9-7-2/h20-21,37,39,44-45,49H,6-19,22-36,38,40-43H2,1-5H3,(H-,47,50,51,52)/b21-20-,39-37+/t44-,45?/m0/s1 |
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| InChI Key | POQOEIGODOXWFL-NJZNJGDLSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as phosphocholines. Phosphocholines are compounds containing a [2-(trimethylazaniumyl)ethoxy]phosphonic acid or derivative. |
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| Kingdom | Organic compounds |
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| Super Class | Organic nitrogen compounds |
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| Class | Organonitrogen compounds |
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| Sub Class | Quaternary ammonium salts |
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| Direct Parent | Phosphocholines |
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| Alternative Parents | |
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| Substituents | - Phosphocholine
- Phosphoethanolamine
- Dialkyl phosphate
- Fatty acyl
- Alkyl phosphate
- Phosphoric acid ester
- Organic phosphoric acid derivative
- N-acyl-amine
- Fatty amide
- Tetraalkylammonium salt
- Secondary carboxylic acid amide
- Secondary alcohol
- Carboxamide group
- Carboxylic acid derivative
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organic salt
- Organic zwitterion
- Organooxygen compound
- 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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| 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 | |
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