Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 06:14:49 UTC |
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Update Date | 2016-11-09 01:21:22 UTC |
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Accession Number | CHEM035756 |
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Identification |
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Common Name | Trihexosylceramide (d18:1/24:1(15Z)) |
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Class | Small Molecule |
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Description | |
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Contaminant Sources | - FooDB Chemicals
- HMDB Contaminants - Urine
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Contaminant Type | Not Available |
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Chemical Structure | |
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Synonyms | Value | Source |
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Ceramide trihexoside | HMDB | D-Galactosyl-1,4-D-galactosyl-1,4-D-glucosylceramide | HMDB | delta-Galactosyl-1,4-delta-galactosyl-1,4-delta-glucosylceramide | HMDB | Fabry glycolipid | HMDB | Gal-alpha1->4gal-beta1->4GLC-beta1->1'cer | HMDB | Gal-alpha1->4gal-beta1->4GLC-beta1->1'cer(D18:1/24:1 | HMDB | Gal-alpha1->4laccer | HMDB | Ganglioside GL3 | HMDB | Gb3 | HMDB | globo-N-Triaosylceramide | HMDB | Globotriaosylceramide | HMDB | Globotriglycosylceramide | HMDB | Globotriosylceramide | HMDB | Shiga toxin receptor | HMDB | N-[(4E)-1-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3-hydroxyoctadec-4-en-2-yl]tetracos-15-enimidate | Generator, HMDB |
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Chemical Formula | C60H111NO18 |
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Average Molecular Mass | 1134.519 g/mol |
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Monoisotopic Mass | 1133.780 g/mol |
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CAS Registry Number | Not Available |
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IUPAC Name | (15E)-N-[(4E)-1-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3-hydroxyoctadec-4-en-2-yl]tetracos-15-enamide |
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Traditional Name | (15E)-N-[(4E)-1-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3-hydroxyoctadec-4-en-2-yl]tetracos-15-enamide |
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SMILES | CCCCCCCCCCCCC\C=C\C(O)C(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)NC(=O)CCCCCCCCCCCCC\C=C\CCCCCCCC |
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InChI Identifier | InChI=1S/C60H111NO18/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-48(66)61-43(44(65)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)42-74-58-54(72)51(69)56(46(40-63)76-58)79-60-55(73)52(70)57(47(41-64)77-60)78-59-53(71)50(68)49(67)45(39-62)75-59/h17-18,35,37,43-47,49-60,62-65,67-73H,3-16,19-34,36,38-42H2,1-2H3,(H,61,66)/b18-17+,37-35+ |
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InChI Key | FZLJBZZCTNZGFA-YOPMPTLHSA-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
- Oligosaccharide
- Fatty acyl glycoside
- Alkyl glycoside
- Glycosyl compound
- O-glycosyl compound
- Fatty amide
- N-acyl-amine
- Oxane
- Fatty acyl
- Secondary alcohol
- Secondary carboxylic acid amide
- Carboxamide group
- Oxacycle
- Polyol
- Organoheterocyclic compound
- Carboxylic acid derivative
- Acetal
- Primary alcohol
- Alcohol
- Organopnictogen compound
- Organic oxide
- Organic oxygen compound
- Hydrocarbon derivative
- Organonitrogen compound
- Carbonyl group
- Organooxygen compound
- Organic nitrogen 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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Biological Properties |
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Status | Detected and Not Quantified |
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Origin | Not Available |
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Cellular Locations | Not Available |
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Biofluid Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | Not Available |
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Applications | Not Available |
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Biological Roles | Not Available |
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Chemical Roles | Not Available |
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Physical Properties |
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State | Not Available |
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Appearance | Not Available |
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Experimental Properties | Property | Value |
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Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available |
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Predicted Properties | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0900000002-805e30ffb0a5d60b8dd9 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01q9-4901000101-5844f6678219ce713a1a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a6r-8908242364-af78af40043a1c6078cd | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-02aj-2902002002-15eac83f56ce7a3381bd | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-0901001101-a2c40cf6de274f024f29 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01ox-5900001000-b7df8d8830ffe1e3c174 | Spectrum |
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Toxicity Profile |
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Route of Exposure | Not Available |
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Mechanism of Toxicity | Not Available |
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Metabolism | Not Available |
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Toxicity Values | Not Available |
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Lethal Dose | Not Available |
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Carcinogenicity (IARC Classification) | Not Available |
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Uses/Sources | Not Available |
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Minimum Risk Level | Not Available |
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Health Effects | Not Available |
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Symptoms | Not Available |
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Treatment | Not Available |
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Concentrations |
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| Not Available |
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External Links |
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DrugBank ID | Not Available |
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HMDB ID | HMDB0004883 |
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FooDB ID | FDB023476 |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | Not Available |
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BiGG ID | Not Available |
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BioCyc ID | Not Available |
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METLIN ID | Not Available |
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PDB ID | Not Available |
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Wikipedia Link | Not Available |
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Chemspider ID | 16744896 |
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ChEBI ID | Not Available |
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PubChem Compound ID | 20057318 |
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Kegg Compound ID | Not Available |
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YMDB ID | Not Available |
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ECMDB ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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MSDS | Not Available |
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General References | Not Available |
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