Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 20:34:30 UTC |
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Update Date | 2016-11-09 01:22:14 UTC |
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Accession Number | CHEM040359 |
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Identification |
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Common Name | Lactosylcermide (d18:1/20:0) |
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Class | Small Molecule |
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Description | |
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Contaminant Sources | |
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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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LacCer(d18:1/20:0) | ChEBI | N-(Eicosanoyl)-1-b-lactosyl-sphing-4-enine | ChEBI | 1-O-(4-O-b-D-Galactopyranosyl-b-D-glucopyranosyl)-ceramide | HMDB | 1-O-(4-O-beta-D-Galactopyranosyl-beta-glucopyranosyl)ceramide | HMDB | 1-O-(4-O-beta-D-Galactopyranosyl-beta-D-glucopyranosyl)-ceramide | HMDB | beta-D-Galactosyl-1,4-beta-D-glucosylceramide | HMDB | beta-D-Galactosyl-1,4-beta-D-glucosramide | HMDB | C20 Lactosyl ceramide | HMDB | CDH | HMDB | CDW17 Antigen | HMDB | Cytolipin H | HMDB | D-Galactosyl-1,4-beta-D-glucosylceramide | HMDB | D-Galactosyl-1-beta-D-glucosylceramide | HMDB | Gal-beta1->4GLC-beta1->1'cer | HMDB | LacC,4-beta-D-glucosylceramide | HMDB | LacCer | HMDB | Lactosyl ceramide (d18:1/20:0) | HMDB | Lactosyl-N-acylsphingosine | HMDB | Lactosylceramide | HMDB | N-(Eicosanoyl)-1-beta-lactosyl-sphing-4-enine | HMDB | N-(Hexadecanoyl)-1-b-lactosyl-sphing-4-enine | HMDB | N-(Hexadecanoyl)-1-beta-lactosyl-sphing-4-enine | HMDB | b-D-Galactosyl-(1->4)-b-D-glucosyl-(11)-N-eicosanoylsphingosine | Generator, HMDB | β-D-Galactosyl-(1->4)-β-D-glucosyl-(11)-N-eicosanoylsphingosine | Generator, HMDB | LacCer d18:1/20:0 | HMDB | Lactosylceramide (d18:1,C20:0) | HMDB | Lactosylceramide (d18:1/20:0) | HMDB | Lactosylceramide(d18:1/20:0) | HMDB |
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Chemical Formula | C50H95NO13 |
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Average Molecular Mass | 918.288 g/mol |
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Monoisotopic Mass | 917.680 g/mol |
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CAS Registry Number | Not Available |
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IUPAC Name | N-[(2S,3R,4E)-1-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]icosanamide |
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Traditional Name | N-[(2S,3R,4E)-1-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]icosanamide |
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SMILES | [H][C@@](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC |
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InChI Identifier | InChI=1S/C50H95NO13/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-42(55)51-38(39(54)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2)37-61-49-47(60)45(58)48(41(36-53)63-49)64-50-46(59)44(57)43(56)40(35-52)62-50/h31,33,38-41,43-50,52-54,56-60H,3-30,32,34-37H2,1-2H3,(H,51,55)/b33-31+/t38-,39+,40+,41+,43-,44-,45+,46+,47+,48+,49+,50-/m0/s1 |
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InChI Key | FGJIXPPBZNPEHW-CRMMDXJYSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as 6-aminopurines. These are purines that carry an amino group at position 6. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Imidazopyrimidines |
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Sub Class | Purines and purine derivatives |
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Direct Parent | 6-aminopurines |
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Alternative Parents | |
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Substituents | - 6-aminopurine
- Aminopyrimidine
- Pyrimidine
- Heteroaromatic compound
- Imidazole
- Azole
- Azacycle
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Primary amine
- Organonitrogen compound
- Amine
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | |
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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, Positive | splash10-0zg0-0130032928-7752769383ae73c606b8 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-002r-0140161911-2533e445ce9facf69eb6 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03y0-1691731841-9436dcfc457ff307f07c | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0gi1-1532052978-5226462fdd198982b31c | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01w1-3613162940-0d7959f58923d7720b7a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0h00-4901120200-e21f1f6fe4c02cbce38e | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0102000229-4248c6f33d014f47a24e | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-07vu-7593030251-0e3ef15d1857aa17328d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0k9f-3239030000-b162809b348dc7344a95 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a6r-1500090704-08ef32e5a25ba27bb30b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004r-3900050301-217a4cdf524f05b46152 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03dl-3910022000-d04830789a6dacb7c7d7 | 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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External Links |
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DrugBank ID | Not Available |
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HMDB ID | HMDB0011593 |
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FooDB ID | FDB028306 |
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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 | Not Available |
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ChEBI ID | 84761 |
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PubChem Compound ID | 53481000 |
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Kegg Compound ID | C01290 |
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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 | |
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