Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 06:50:19 UTC |
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Update Date | 2021-09-26 23:01:03 UTC |
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HMDB ID | HMDB0249909 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Galactocerebroside |
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Description | N-(1,3-dihydroxyoctadec-4-en-2-yl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methanimidic acid belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Based on a literature review very few articles have been published on N-(1,3-dihydroxyoctadec-4-en-2-yl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methanimidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Galactocerebroside is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Galactocerebroside is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | CCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C25H47NO9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(29)18(16-27)26-25(33)35-24-23(32)22(31)21(30)20(17-28)34-24/h14-15,18-24,27-32H,2-13,16-17H2,1H3,(H,26,33) |
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Synonyms | Value | Source |
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N-(1,3-Dihydroxyoctadec-4-en-2-yl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methanimidate | Generator |
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Chemical Formula | C25H47NO9 |
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Average Molecular Weight | 505.649 |
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Monoisotopic Molecular Weight | 505.325082097 |
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IUPAC Name | 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl N-(1,3-dihydroxyoctadec-4-en-2-yl)carbamate |
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Traditional Name | 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl N-(1,3-dihydroxyoctadec-4-en-2-yl)carbamate |
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CAS Registry Number | Not Available |
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SMILES | CCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)OC1OC(CO)C(O)C(O)C1O |
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InChI Identifier | InChI=1S/C25H47NO9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(29)18(16-27)26-25(33)35-24-23(32)22(31)21(30)20(17-28)34-24/h14-15,18-24,27-32H,2-13,16-17H2,1H3,(H,26,33) |
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InChI Key | LEBBDRXHHNYZIA-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Fatty acyl glycosides |
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Direct Parent | Fatty acyl glycosides of mono- and disaccharides |
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Alternative Parents | |
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Substituents | - Fatty acyl glycoside of mono- or disaccharide
- Alkyl glycoside
- Hexose monosaccharide
- Glycosyl compound
- O-glycosyl compound
- Monosaccharide
- Oxane
- Secondary alcohol
- Organoheterocyclic compound
- Organic 1,3-dipolar compound
- Carboximidic acid derivative
- Acetal
- Oxacycle
- Polyol
- Propargyl-type 1,3-dipolar organic compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Organonitrogen compound
- Organooxygen compound
- Alcohol
- Organic oxygen compound
- Primary alcohol
- Organopnictogen 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 | Not Available |
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Disposition | |
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Process | Not Available |
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Role | 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 SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
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DeepCCS | [M+H]+ | 224.774 | 30932474 | DeepCCS | [M-H]- | 221.994 | 30932474 | DeepCCS | [M-2H]- | 257.298 | 30932474 | DeepCCS | [M+Na]+ | 233.589 | 30932474 |
Predicted 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 - Galactocerebroside GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Galactocerebroside GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Galactocerebroside GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Galactocerebroside GC-MS (TMS_1_4) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Galactocerebroside GC-MS (TMS_1_5) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Galactocerebroside GC-MS (TMS_1_6) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Galactocerebroside GC-MS (TMS_1_7) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Galactocerebroside GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Galactocerebroside GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Galactocerebroside GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Galactocerebroside GC-MS (TMS_2_4) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Galactocerebroside GC-MS (TMS_2_5) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Galactocerebroside GC-MS (TMS_2_6) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Galactocerebroside GC-MS (TMS_2_7) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Galactocerebroside GC-MS (TMS_2_8) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Galactocerebroside GC-MS (TMS_2_9) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Galactocerebroside GC-MS (TMS_2_10) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Galactocerebroside GC-MS (TMS_2_11) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Galactocerebroside GC-MS (TMS_2_12) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Galactocerebroside GC-MS (TMS_2_13) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Galactocerebroside GC-MS (TMS_2_14) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Galactocerebroside GC-MS (TMS_2_15) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Galactocerebroside GC-MS (TMS_2_16) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Galactocerebroside GC-MS (TMS_2_17) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Galactocerebroside GC-MS (TMS_2_18) - 70eV, Positive | Not Available | 2021-11-03 | 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 - Galactocerebroside 10V, Positive-QTOF | splash10-059i-0003920000-5d12d62ff100ce8d9689 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Galactocerebroside 20V, Positive-QTOF | splash10-004i-1319100000-6c60e10210ba22c7ab45 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Galactocerebroside 40V, Positive-QTOF | splash10-052f-9212000000-4de6f1c5a2c1dbc11b1d | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Galactocerebroside 10V, Negative-QTOF | splash10-0udi-0000090000-19cd88a54ae059bf157e | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Galactocerebroside 20V, Negative-QTOF | splash10-1173-7931330000-c17397d54d66d67303cb | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Galactocerebroside 40V, Negative-QTOF | splash10-000i-9122000000-0f9557106a26aabde70a | 2021-10-12 | Wishart Lab | View Spectrum |
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