| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-10-03 18:39:19 UTC |
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| Update Date | 2020-06-04 19:46:44 UTC |
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| BMDB ID | BMDB0013467 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | SM(d18:0/22:2(13Z,16Z)(OH)) |
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| Description | (2-{[(2S)-3-hydroxy-2-{[(6Z,9Z)-20-hydroxy-22-oxodocosa-6,9-dien-1-yl]amino}octadecyl phosphonato]oxy}ethyl)trimethylazanium belongs to the class of organic compounds known as phosphosphingolipids. These are sphingolipids with a structure based on a sphingoid base that is attached to a phosphate head group. They differ from phosphonospingolipids which have a phosphonate head group. Based on a literature review very few articles have been published on (2-{[(2S)-3-hydroxy-2-{[(6Z,9Z)-20-hydroxy-22-oxodocosa-6,9-dien-1-yl]amino}octadecyl phosphonato]oxy}ethyl)trimethylazanium. |
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| Structure | |
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| Synonyms | Not Available |
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| Chemical Formula | C45H89N2O7P |
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| Average Molecular Weight | 801.188 |
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| Monoisotopic Molecular Weight | 800.640740212 |
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| IUPAC Name | (2-{[(2S)-3-hydroxy-2-{[(6Z,9Z)-20-hydroxy-22-oxodocosa-6,9-dien-1-yl]amino}octadecyl phosphono]oxy}ethyl)trimethylazanium |
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| Traditional Name | (2-{[(2S)-3-hydroxy-2-{[(6Z,9Z)-20-hydroxy-22-oxodocosa-6,9-dien-1-yl]amino}octadecyl phosphono]oxy}ethyl)trimethylazanium |
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| CAS Registry Number | Not Available |
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| SMILES | CCCCCCCCCCCCCCCC(O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NCCCCC\C=C/C\C=C/CCCCCCCCCC(O)CC=O |
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| InChI Identifier | InChI=1S/C45H89N2O7P/c1-5-6-7-8-9-10-11-17-21-24-27-30-33-36-45(50)44(42-54-55(51,52)53-41-39-47(2,3)4)46-38-34-31-28-25-22-19-16-14-12-13-15-18-20-23-26-29-32-35-43(49)37-40-48/h12,14,19,22,40,43-46,49-50H,5-11,13,15-18,20-21,23-39,41-42H2,1-4H3/b14-12-,22-19-/t43?,44-,45?/m0/s1 |
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| InChI Key | CPWHZLVQMXNFJH-TVHRARQISA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as phosphosphingolipids. These are sphingolipids with a structure based on a sphingoid base that is attached to a phosphate head group. They differ from phosphonospingolipids which have a phosphonate head group. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Sphingolipids |
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| Sub Class | Phosphosphingolipids |
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| Direct Parent | Phosphosphingolipids |
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| Alternative Parents | |
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| Substituents | - Sphingoid-1-phosphate or derivatives
- Phosphocholine
- Phosphoethanolamine
- Dialkyl phosphate
- Alkyl phosphate
- Phosphoric acid ester
- Organic phosphoric acid derivative
- Beta-hydroxy aldehyde
- Tetraalkylammonium salt
- Quaternary ammonium salt
- Alpha-hydrogen aldehyde
- Secondary alcohol
- 1,2-aminoalcohol
- Secondary amine
- Secondary aliphatic amine
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organic salt
- Organic zwitterion
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Amine
- Aldehyde
- 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 | Detected and 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 | - Axon
- Cell membrane
- Endosome
- Membrane
- Myelin sheath
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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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