Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 20:27:57 UTC |
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Update Date | 2022-03-07 02:54:31 UTC |
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HMDB ID | HMDB0035471 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | N-(2R-Hydroxypentacosanoyl)-2S-amino-1,3S,4R-octadecanetriol |
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Description | N-(2R-Hydroxypentacosanoyl)-2S-amino-1,3S,4R-octadecanetriol belongs to the class of organic compounds known as phytoceramides. These are n-acylated 4-hydroxysphinganine. Based on a literature review a significant number of articles have been published on N-(2R-Hydroxypentacosanoyl)-2S-amino-1,3S,4R-octadecanetriol. |
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Structure | CCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC InChI=1S/C43H87NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-41(47)43(49)44-39(38-45)42(48)40(46)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h39-42,45-48H,3-38H2,1-2H3,(H,44,49) |
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Synonyms | Value | Source |
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2-Hydroxy-N-(1,3,4-trihydroxyoctadecan-2-yl)pentacosanimidate | Generator |
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Chemical Formula | C43H87NO5 |
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Average Molecular Weight | 698.1546 |
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Monoisotopic Molecular Weight | 697.658424899 |
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IUPAC Name | 2-hydroxy-N-(1,3,4-trihydroxyoctadecan-2-yl)pentacosanamide |
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Traditional Name | 2-hydroxy-N-(1,3,4-trihydroxyoctadecan-2-yl)pentacosanamide |
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CAS Registry Number | Not Available |
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SMILES | CCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC |
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InChI Identifier | InChI=1S/C43H87NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-41(47)43(49)44-39(38-45)42(48)40(46)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h39-42,45-48H,3-38H2,1-2H3,(H,44,49) |
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InChI Key | YADUGDLSXPPFIP-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phytoceramides. These are n-acylated 4-hydroxysphinganine. |
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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 | Ceramides |
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Direct Parent | Phytoceramides |
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Alternative Parents | |
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Substituents | - N-acyl-4-hydroxysphinganine
- Fatty amide
- Monosaccharide
- N-acyl-amine
- Fatty acyl
- Carboxamide group
- Secondary carboxylic acid amide
- Secondary alcohol
- Polyol
- Carboxylic acid derivative
- Primary alcohol
- Organic nitrogen compound
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | |
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Ontology |
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Physiological effect | |
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Disposition | |
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Process | |
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Role | |
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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 IndicesUnderivatized |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - N-(2R-Hydroxypentacosanoyl)-2S-amino-1,3S,4R-octadecanetriol GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-(2R-Hydroxypentacosanoyl)-2S-amino-1,3S,4R-octadecanetriol GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-(2R-Hydroxypentacosanoyl)-2S-amino-1,3S,4R-octadecanetriol GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-(2R-Hydroxypentacosanoyl)-2S-amino-1,3S,4R-octadecanetriol GC-MS (TMS_1_4) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-(2R-Hydroxypentacosanoyl)-2S-amino-1,3S,4R-octadecanetriol GC-MS (TMS_1_5) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-(2R-Hydroxypentacosanoyl)-2S-amino-1,3S,4R-octadecanetriol GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-(2R-Hydroxypentacosanoyl)-2S-amino-1,3S,4R-octadecanetriol GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-(2R-Hydroxypentacosanoyl)-2S-amino-1,3S,4R-octadecanetriol GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-(2R-Hydroxypentacosanoyl)-2S-amino-1,3S,4R-octadecanetriol GC-MS (TMS_2_4) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-(2R-Hydroxypentacosanoyl)-2S-amino-1,3S,4R-octadecanetriol GC-MS (TMS_2_5) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-(2R-Hydroxypentacosanoyl)-2S-amino-1,3S,4R-octadecanetriol GC-MS (TMS_2_6) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-(2R-Hydroxypentacosanoyl)-2S-amino-1,3S,4R-octadecanetriol GC-MS (TMS_2_7) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-(2R-Hydroxypentacosanoyl)-2S-amino-1,3S,4R-octadecanetriol GC-MS (TMS_2_8) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-(2R-Hydroxypentacosanoyl)-2S-amino-1,3S,4R-octadecanetriol GC-MS (TMS_2_9) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-(2R-Hydroxypentacosanoyl)-2S-amino-1,3S,4R-octadecanetriol GC-MS (TMS_2_10) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-(2R-Hydroxypentacosanoyl)-2S-amino-1,3S,4R-octadecanetriol GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-(2R-Hydroxypentacosanoyl)-2S-amino-1,3S,4R-octadecanetriol GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-(2R-Hydroxypentacosanoyl)-2S-amino-1,3S,4R-octadecanetriol GC-MS (TBDMS_1_3) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-(2R-Hydroxypentacosanoyl)-2S-amino-1,3S,4R-octadecanetriol GC-MS (TBDMS_1_4) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-(2R-Hydroxypentacosanoyl)-2S-amino-1,3S,4R-octadecanetriol GC-MS (TBDMS_1_5) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-(2R-Hydroxypentacosanoyl)-2S-amino-1,3S,4R-octadecanetriol 10V, Positive-QTOF | splash10-015a-0019007000-a0fe43d28d964399cd54 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-(2R-Hydroxypentacosanoyl)-2S-amino-1,3S,4R-octadecanetriol 20V, Positive-QTOF | splash10-07ou-6218903000-d07233b36b6f817414e0 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-(2R-Hydroxypentacosanoyl)-2S-amino-1,3S,4R-octadecanetriol 40V, Positive-QTOF | splash10-00kb-8849000000-eb6ded0381141c3b4eb2 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-(2R-Hydroxypentacosanoyl)-2S-amino-1,3S,4R-octadecanetriol 10V, Negative-QTOF | splash10-0002-0025209000-34ac9acd587bc0079ad1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-(2R-Hydroxypentacosanoyl)-2S-amino-1,3S,4R-octadecanetriol 20V, Negative-QTOF | splash10-0zou-2059603000-b34a341b803060ac35f6 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-(2R-Hydroxypentacosanoyl)-2S-amino-1,3S,4R-octadecanetriol 40V, Negative-QTOF | splash10-0a4i-9127000000-62a663a5660c37754b73 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-(2R-Hydroxypentacosanoyl)-2S-amino-1,3S,4R-octadecanetriol 10V, Positive-QTOF | splash10-0002-4007009000-afbd7157bfe954b0424e | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-(2R-Hydroxypentacosanoyl)-2S-amino-1,3S,4R-octadecanetriol 20V, Positive-QTOF | splash10-0zna-9108014000-330ab5a78540d615591f | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-(2R-Hydroxypentacosanoyl)-2S-amino-1,3S,4R-octadecanetriol 40V, Positive-QTOF | splash10-0a4l-9202000000-107b3268de67baa4e8ca | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-(2R-Hydroxypentacosanoyl)-2S-amino-1,3S,4R-octadecanetriol 10V, Negative-QTOF | splash10-0002-0000009000-db63f72ac9474a1ce1da | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-(2R-Hydroxypentacosanoyl)-2S-amino-1,3S,4R-octadecanetriol 20V, Negative-QTOF | splash10-0002-3045709000-b385ea6da7865e8bf30b | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-(2R-Hydroxypentacosanoyl)-2S-amino-1,3S,4R-octadecanetriol 40V, Negative-QTOF | splash10-0f7c-9113400000-8170d95a5788a5b244b5 | 2021-09-25 | Wishart Lab | View Spectrum |
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