| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-10-03 18:32:18 UTC |
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| Update Date | 2020-06-04 19:56:13 UTC |
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| BMDB ID | BMDB0012101 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | SM(d18:1/18:1(9Z)) |
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| Description | (2-{[(2S,4E)-3-hydroxy-2-{[(9Z)-1-hydroxyoctadec-9-en-1-ylidene]amino}octadec-4-en-1-yl 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,4E)-3-hydroxy-2-{[(9Z)-1-hydroxyoctadec-9-en-1-ylidene]amino}octadec-4-en-1-yl phosphonato]oxy}ethyl)trimethylazanium. |
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| Structure | |
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| Synonyms | | Value | Source |
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| Sphingomyelin | MetBuilder | | N-(9Z-Octadecenoyl)-1-phosphocholine-sphing-4-enine | MetBuilder | | Sphingomyelin(D18:1/18:1(9Z)) | MetBuilder | | N-(9Z-Octadecenoyl)-1-phosphocholine-sphingosine | MetBuilder | | N-(9Z-Octadecenoyl)-1-phosphocholine-D-erythro-sphingosine | MetBuilder | | N-(9Z-Octadecenoyl)-1-phosphocholine-4-sphingenine | MetBuilder | | N-(9Z-Octadecenoyl)-1-phosphocholine-D-sphingosine | MetBuilder | | N-(9Z-Octadecenoyl)-1-phosphocholine-sphingenine | MetBuilder | | N-(9Z-Octadecenoyl)-1-phosphocholine-erythro-4-sphingenine | MetBuilder |
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| Chemical Formula | C41H81N2O6P |
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| Average Molecular Weight | 729.081 |
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| Monoisotopic Molecular Weight | 728.583225334 |
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| IUPAC Name | (2-{[(2S,4E)-3-hydroxy-2-[(9Z)-octadec-9-enamido]octadec-4-en-1-yl phosphono]oxy}ethyl)trimethylazanium |
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| Traditional Name | (2-{[(2S,4E)-3-hydroxy-2-[(9Z)-octadec-9-enamido]octadec-4-en-1-yl phosphono]oxy}ethyl)trimethylazanium |
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| CAS Registry Number | Not Available |
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| SMILES | CCCCCCCCCCCCC\C=C\C(O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCC\C=C/CCCCCCCC |
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| InChI Identifier | InChI=1S/C41H81N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,32,34,39-40,44H,6-19,22-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/b21-20-,34-32+/t39-,40?/m0/s1 |
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| InChI Key | NBEADXWAAWCCDG-SMBOCICOSA-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
- Fatty acyl
- Alkyl phosphate
- Phosphoric acid ester
- Organic phosphoric acid derivative
- N-acyl-amine
- Fatty amide
- Tetraalkylammonium salt
- Quaternary ammonium salt
- Secondary carboxylic acid amide
- Secondary alcohol
- Carboxamide group
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organic salt
- Organic zwitterion
- Organooxygen compound
- Organonitrogen 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 | 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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| Blood | Detected and Quantified | 11 +/- 3 uM | Not Specified | Not Specified | Normal | | details | | Liver | Detected and Quantified | 3 +/- 1 nmol/g of tissue | Not Specified | Not Specified | Normal | | details | | Longissimus Thoracis Muscle | Detected and Quantified | 1.1 +/- 0.2 nmol/g of tissue | Not Specified | Not Specified | Normal | | details | | Placenta | Expected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details | | Ruminal Fluid | Detected and Quantified | 0.04 +/- 0.03 uM | Not Specified | Not Specified | Normal | | details | | Semimembranosus Muscle | Detected and Quantified | 1.2 +/- 0.4 nmol/g of tissue | Not Specified | Not Specified | Normal | | details | | Testis | Detected and Quantified | 0.5 +/- 0.1 nmol/g of tissue | Not Specified | Not Specified | Normal | | details |
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