Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2021-09-24 10:10:03 UTC |
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Update Date | 2021-09-24 10:10:03 UTC |
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HMDB ID | HMDB0304489 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | sphinganine (C20) |
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Description | (1,3-dihydroxyicosan-2-yl)azanylidene belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). Based on a literature review very few articles have been published on (1,3-dihydroxyicosan-2-yl)azanylidene. |
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Structure | CCCCCCCCCCCCCCCCCC(O)C([N+])CO InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(21)18-22/h19-20,22-23H,2-18H2,1H3/q+1 |
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Synonyms | Not Available |
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Chemical Formula | C20H41NO2 |
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Average Molecular Weight | 327.552 |
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Monoisotopic Molecular Weight | 327.313180984 |
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IUPAC Name | (1,3-dihydroxyicosan-2-yl)azaniumyl |
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Traditional Name | (1,3-dihydroxyicosan-2-yl)ammonio |
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CAS Registry Number | Not Available |
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SMILES | CCCCCCCCCCCCCCCCCC(O)C([N+])CO |
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InChI Identifier | InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(21)18-22/h19-20,22-23H,2-18H2,1H3/q+1 |
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InChI Key | MWKBYGDQDKMPOT-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Alcohols and polyols |
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Direct Parent | Secondary alcohols |
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Alternative Parents | |
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Substituents | - Secondary alcohol
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Primary alcohol
- Organonitrogen compound
- Organic cation
- 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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Not Available | 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 IndicesDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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sphinganine (C20),1TMS,isomer #1 | CCCCCCCCCCCCCCCCCC(O[Si](C)(C)C)C([N+])CO | 2632.0 | Semi standard non polar | 33892256 | sphinganine (C20),1TMS,isomer #1 | CCCCCCCCCCCCCCCCCC(O[Si](C)(C)C)C([N+])CO | 2608.7 | Standard non polar | 33892256 | sphinganine (C20),1TMS,isomer #1 | CCCCCCCCCCCCCCCCCC(O[Si](C)(C)C)C([N+])CO | 3096.5 | Standard polar | 33892256 | sphinganine (C20),1TMS,isomer #2 | CCCCCCCCCCCCCCCCCC(O)C([N+])CO[Si](C)(C)C | 2650.4 | Semi standard non polar | 33892256 | sphinganine (C20),1TMS,isomer #2 | CCCCCCCCCCCCCCCCCC(O)C([N+])CO[Si](C)(C)C | 2609.4 | Standard non polar | 33892256 | sphinganine (C20),1TMS,isomer #2 | CCCCCCCCCCCCCCCCCC(O)C([N+])CO[Si](C)(C)C | 3098.8 | Standard polar | 33892256 | sphinganine (C20),2TMS,isomer #1 | CCCCCCCCCCCCCCCCCC(O[Si](C)(C)C)C([N+])CO[Si](C)(C)C | 2685.1 | Semi standard non polar | 33892256 | sphinganine (C20),2TMS,isomer #1 | CCCCCCCCCCCCCCCCCC(O[Si](C)(C)C)C([N+])CO[Si](C)(C)C | 2736.3 | Standard non polar | 33892256 | sphinganine (C20),2TMS,isomer #1 | CCCCCCCCCCCCCCCCCC(O[Si](C)(C)C)C([N+])CO[Si](C)(C)C | 2813.8 | Standard polar | 33892256 | sphinganine (C20),1TBDMS,isomer #1 | CCCCCCCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C([N+])CO | 2865.5 | Semi standard non polar | 33892256 | sphinganine (C20),1TBDMS,isomer #1 | CCCCCCCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C([N+])CO | 2791.1 | Standard non polar | 33892256 | sphinganine (C20),1TBDMS,isomer #1 | CCCCCCCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C([N+])CO | 3164.8 | Standard polar | 33892256 | sphinganine (C20),1TBDMS,isomer #2 | CCCCCCCCCCCCCCCCCC(O)C([N+])CO[Si](C)(C)C(C)(C)C | 2871.2 | Semi standard non polar | 33892256 | sphinganine (C20),1TBDMS,isomer #2 | CCCCCCCCCCCCCCCCCC(O)C([N+])CO[Si](C)(C)C(C)(C)C | 2799.6 | Standard non polar | 33892256 | sphinganine (C20),1TBDMS,isomer #2 | CCCCCCCCCCCCCCCCCC(O)C([N+])CO[Si](C)(C)C(C)(C)C | 3175.6 | Standard polar | 33892256 | sphinganine (C20),2TBDMS,isomer #1 | CCCCCCCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C([N+])CO[Si](C)(C)C(C)(C)C | 3158.5 | Semi standard non polar | 33892256 | sphinganine (C20),2TBDMS,isomer #1 | CCCCCCCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C([N+])CO[Si](C)(C)C(C)(C)C | 3105.0 | Standard non polar | 33892256 | sphinganine (C20),2TBDMS,isomer #1 | CCCCCCCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C([N+])CO[Si](C)(C)C(C)(C)C | 2971.0 | Standard polar | 33892256 |
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