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 20:28:02 UTC |
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Update Date | 2022-03-07 02:54:31 UTC |
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HMDB ID | HMDB0035472 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | N-(2R-Hydroxyhexacosanoyl)-2S-amino-1,3S,4R-octadecanetriol |
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Description | N-(2R-Hydroxyhexacosanoyl)-2S-amino-1,3S,4R-octadecanetriol, also known as 2-hydroxy-N-(1,3,4-trihydroxyoctadecan-2-yl)hexacosanimidate, 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-Hydroxyhexacosanoyl)-2S-amino-1,3S,4R-octadecanetriol. |
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Structure | CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC InChI=1S/C44H89NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-42(48)44(50)45-40(39-46)43(49)41(47)37-35-33-31-29-27-16-14-12-10-8-6-4-2/h40-43,46-49H,3-39H2,1-2H3,(H,45,50) |
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Synonyms | Value | Source |
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2-Hydroxy-N-(1,3,4-trihydroxyoctadecan-2-yl)hexacosanimidate | HMDB |
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Chemical Formula | C44H89NO5 |
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Average Molecular Weight | 712.1812 |
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Monoisotopic Molecular Weight | 711.674074963 |
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IUPAC Name | 2-hydroxy-N-(1,3,4-trihydroxyoctadecan-2-yl)hexacosanamide |
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Traditional Name | 2-hydroxy-N-(1,3,4-trihydroxyoctadecan-2-yl)hexacosanamide |
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CAS Registry Number | Not Available |
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SMILES | CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC |
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InChI Identifier | InChI=1S/C44H89NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-42(48)44(50)45-40(39-46)43(49)41(47)37-35-33-31-29-27-16-14-12-10-8-6-4-2/h40-43,46-49H,3-39H2,1-2H3,(H,45,50) |
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InChI Key | XNLFLZXNXQVPII-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-Hydroxyhexacosanoyl)-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-Hydroxyhexacosanoyl)-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-Hydroxyhexacosanoyl)-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-Hydroxyhexacosanoyl)-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-Hydroxyhexacosanoyl)-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-Hydroxyhexacosanoyl)-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-Hydroxyhexacosanoyl)-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-Hydroxyhexacosanoyl)-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-Hydroxyhexacosanoyl)-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-Hydroxyhexacosanoyl)-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-Hydroxyhexacosanoyl)-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-Hydroxyhexacosanoyl)-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-Hydroxyhexacosanoyl)-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-Hydroxyhexacosanoyl)-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-Hydroxyhexacosanoyl)-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-Hydroxyhexacosanoyl)-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-Hydroxyhexacosanoyl)-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-Hydroxyhexacosanoyl)-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-Hydroxyhexacosanoyl)-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-Hydroxyhexacosanoyl)-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-Hydroxyhexacosanoyl)-2S-amino-1,3S,4R-octadecanetriol 10V, Positive-QTOF | splash10-014l-0019005200-57dcacbbb92373838d42 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-(2R-Hydroxyhexacosanoyl)-2S-amino-1,3S,4R-octadecanetriol 20V, Positive-QTOF | splash10-0mii-6217903000-561ff0824d35b19b5af6 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-(2R-Hydroxyhexacosanoyl)-2S-amino-1,3S,4R-octadecanetriol 40V, Positive-QTOF | splash10-00kb-8839000000-d50112a9d641c7ddef42 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-(2R-Hydroxyhexacosanoyl)-2S-amino-1,3S,4R-octadecanetriol 10V, Negative-QTOF | splash10-03di-0059507800-d20f79bd74e9cd68f82e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-(2R-Hydroxyhexacosanoyl)-2S-amino-1,3S,4R-octadecanetriol 20V, Negative-QTOF | splash10-0ldu-2059803100-163a37a12b1c6fcd02a8 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-(2R-Hydroxyhexacosanoyl)-2S-amino-1,3S,4R-octadecanetriol 40V, Negative-QTOF | splash10-0aor-9126000000-9776fefe0b8a2987b133 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-(2R-Hydroxyhexacosanoyl)-2S-amino-1,3S,4R-octadecanetriol 10V, Negative-QTOF | splash10-03di-0000000900-3d3f4b5972b3c4e4a94c | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-(2R-Hydroxyhexacosanoyl)-2S-amino-1,3S,4R-octadecanetriol 20V, Negative-QTOF | splash10-0ik9-4055901800-8e80564c25619a0d9463 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-(2R-Hydroxyhexacosanoyl)-2S-amino-1,3S,4R-octadecanetriol 40V, Negative-QTOF | splash10-000i-9113400000-5832a7c4a7b7811394a4 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-(2R-Hydroxyhexacosanoyl)-2S-amino-1,3S,4R-octadecanetriol 10V, Positive-QTOF | splash10-03di-5008002900-7afd238ba597da2e2c1b | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-(2R-Hydroxyhexacosanoyl)-2S-amino-1,3S,4R-octadecanetriol 20V, Positive-QTOF | splash10-0mox-9107112200-99fd30ca48ec1982a814 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-(2R-Hydroxyhexacosanoyl)-2S-amino-1,3S,4R-octadecanetriol 40V, Positive-QTOF | splash10-0a4l-9102000000-ce010e8c2571ff561f1c | 2021-09-23 | Wishart Lab | View Spectrum |
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