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CHEBI:63080 - 1-O-(6-acetamido-6-deoxy-α-D-galactosyl)-N-[(15Z)-tetracos-15-enoyl]phytosphingosine
| Formula | C50H96N2O9 |
| Net Charge | 0 |
| Average Mass | 869.323 |
| Monoisotopic Mass | 868.71158 |
| SMILES | CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CNC(C)=O)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC |
| InChI | InChI=1S/C50H96N2O9/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-45(55)52-42(40-60-50-49(59)48(58)47(57)44(61-50)39-51-41(3)53)46(56)43(54)37-35-33-31-29-27-17-15-13-11-9-7-5-2/h18-19,42-44,46-50,54,56-59H,4-17,20-40H2,1-3H3,(H,51,53)(H,52,55)/b19-18-/t42-,43+,44+,46-,47-,48-,49+,50-/m0/s1 |
| InChIKey | LIXVHWQNKBIZBR-ICAJWQFTSA-N |
| Roles Classification |
|---|
| Biological Roles: | ceramide allergen Any ceramide which causes the onset of an allergic reaction. mouse metabolite Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus). |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| 1-O-(6-acetamido-6-deoxy-α-D-galactosyl)-N-[(15Z)-tetracos-15-enoyl]phytosphingosine (CHEBI:63080) has functional parent α-D-galactose (CHEBI:28061) |
| 1-O-(6-acetamido-6-deoxy-α-D-galactosyl)-N-[(15Z)-tetracos-15-enoyl]phytosphingosine (CHEBI:63080) has role ceramide allergen (CHEBI:143252) |
| 1-O-(6-acetamido-6-deoxy-α-D-galactosyl)-N-[(15Z)-tetracos-15-enoyl]phytosphingosine (CHEBI:63080) is a glycophytoceramide (CHEBI:59389) |
| IUPAC Name |
|---|
| (15Z)-N-{(2S,3S,4R)-1-[(6-acetamido-6-deoxy-α-D-galactopyranosyl)oxy]-3,4-dihydroxyoctadecan-2-yl}tetracos-15-enamide |
| Synonyms | Source |
|---|---|
| PBS57 | ChEBI |
| PBS-57 | ChEBI |
| Registry Numbers | Sources |
|---|---|
| Reaxys:15721779 | Reaxys |
| Citations |
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