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 17:51:52 UTC |
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Update Date | 2022-03-07 02:53:28 UTC |
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HMDB ID | HMDB0032795 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | AS 1-2 |
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Description | AS 1-2 belongs to the class of organic compounds known as glycosyl-n-acylsphingosines. Glycosyl-N-acylsphingosines are compounds containing a sphingosine linked to a simple glucosyl moiety. Based on a literature review a significant number of articles have been published on AS 1-2. |
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Structure | CCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C/CC\C=C/CCCCCCCCC InChI=1S/C39H73NO9/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-32(42)31(30-48-39-37(46)36(45)35(44)34(29-41)49-39)40-38(47)33(43)28-26-24-22-20-17-14-12-10-8-6-4-2/h18-19,25,27,31-37,39,41-46H,3-17,20-24,26,28-30H2,1-2H3,(H,40,47)/b19-18-,27-25- |
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Synonyms | Value | Source |
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2-Hydroxy-N-[(4Z,8Z)-3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadeca-4,8-dien-2-yl]pentadecanimidate | HMDB |
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Chemical Formula | C39H73NO9 |
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Average Molecular Weight | 699.9982 |
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Monoisotopic Molecular Weight | 699.528532939 |
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IUPAC Name | 2-hydroxy-N-[(4Z,8Z)-3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadeca-4,8-dien-2-yl]pentadecanamide |
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Traditional Name | 2-hydroxy-N-[(4Z,8Z)-3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadeca-4,8-dien-2-yl]pentadecanamide |
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CAS Registry Number | Not Available |
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SMILES | CCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C/CC\C=C/CCCCCCCCC |
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InChI Identifier | InChI=1S/C39H73NO9/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-32(42)31(30-48-39-37(46)36(45)35(44)34(29-41)49-39)40-38(47)33(43)28-26-24-22-20-17-14-12-10-8-6-4-2/h18-19,25,27,31-37,39,41-46H,3-17,20-24,26,28-30H2,1-2H3,(H,40,47)/b19-18-,27-25- |
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InChI Key | NHVGKAGJOWJYCD-VFRXEOFNSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as glycosyl-n-acylsphingosines. Glycosyl-N-acylsphingosines are compounds containing a sphingosine linked to a simple glucosyl moiety. |
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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 | Glycosphingolipids |
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Direct Parent | Glycosyl-N-acylsphingosines |
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Alternative Parents | |
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Substituents | - Glycosyl-n-acylsphingosine
- Fatty acyl glycoside
- Fatty acyl glycoside of mono- or disaccharide
- Alkyl glycoside
- Hexose monosaccharide
- Glycosyl compound
- O-glycosyl compound
- Fatty amide
- Fatty acyl
- Monosaccharide
- N-acyl-amine
- Oxane
- Carboxamide group
- Secondary carboxylic acid amide
- Secondary alcohol
- Acetal
- Carboxylic acid derivative
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Alcohol
- Organic oxygen compound
- Organic nitrogen compound
- Primary alcohol
- Carbonyl group
- Organooxygen compound
- Organonitrogen compound
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic compounds |
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External Descriptors | Not Available |
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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 | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 195 - 200 °C | 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 - AS 1-2 GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - AS 1-2 GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - AS 1-2 GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - AS 1-2 GC-MS (TMS_1_4) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - AS 1-2 GC-MS (TMS_1_5) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - AS 1-2 GC-MS (TMS_1_6) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - AS 1-2 GC-MS (TMS_1_7) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - AS 1-2 GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - AS 1-2 GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - AS 1-2 GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - AS 1-2 GC-MS (TMS_2_4) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - AS 1-2 GC-MS (TMS_2_5) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - AS 1-2 GC-MS (TMS_2_6) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - AS 1-2 GC-MS (TMS_2_7) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - AS 1-2 GC-MS (TMS_2_8) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - AS 1-2 GC-MS (TMS_2_9) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - AS 1-2 GC-MS (TMS_2_10) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - AS 1-2 GC-MS (TMS_2_11) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - AS 1-2 GC-MS (TMS_2_12) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - AS 1-2 GC-MS (TMS_2_13) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - AS 1-2 GC-MS (TMS_2_14) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - AS 1-2 GC-MS (TMS_2_15) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - AS 1-2 GC-MS (TMS_2_16) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - AS 1-2 GC-MS (TMS_2_17) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - AS 1-2 GC-MS (TMS_2_18) - 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 - AS 1-2 10V, Positive-QTOF | splash10-0lzc-0110937200-2e464cf91e906ef7d25d | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - AS 1-2 20V, Positive-QTOF | splash10-0229-0330393000-cb55035efd1408f6d566 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - AS 1-2 40V, Positive-QTOF | splash10-06tg-3981501000-cbf00f8a7ede375cafef | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - AS 1-2 10V, Negative-QTOF | splash10-0002-1340249000-1255fd2aba1124cee7bf | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - AS 1-2 20V, Negative-QTOF | splash10-03e9-3970434000-ca1b8febc6177c269ad1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - AS 1-2 40V, Negative-QTOF | splash10-0btc-9551000000-c8e139d635cb3de9aec8 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - AS 1-2 10V, Positive-QTOF | splash10-0ue9-1110196600-bc3c340d00ef75428692 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - AS 1-2 20V, Positive-QTOF | splash10-0fl0-3120496200-7db97fbbeec4035a25f4 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - AS 1-2 40V, Positive-QTOF | splash10-001i-9254121000-b19cc436d0df7499687b | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - AS 1-2 10V, Negative-QTOF | splash10-0002-0000009000-9a0cd32a993f29aa56f7 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - AS 1-2 20V, Negative-QTOF | splash10-0005-5110159000-0481b0a4edc6c138e9de | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - AS 1-2 40V, Negative-QTOF | splash10-052f-6491100000-d1ec4c8b6ae1fac1bcfe | 2021-09-23 | Wishart Lab | View Spectrum |
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