WUA
Summary
| Name: | (4R,7S)-4-hydroxy-7-[(1S,2E)-1-hydroxyhexadec-2-en-1-yl]-N,N,N-trimethyl-4,9-dioxo-3,5-dioxa-8-aza-4lambda~5~-phosphadotriacontan-1-aminium |
| Synonyms: | N-lignoceroylsphingosine-1-phosphocholine C24 Sphingomyelin |
| Formula: | C47 H96 N2 O6 P |
| Formal charge: | 1 |
| Formula weight: | 816.249 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4R,7S)-4-hydroxy-7-[(1S,2E)-1-hydroxyhexadec-2-en-1-yl]-N,N,N-trimethyl-4,9-dioxo-3,5-dioxa-8-aza-4lambda~5~-phosphadotriacontan-1-aminium |
| OpenEye OEToolkits | 2.0.7 | trimethyl-[2-[oxidanyl-[(~{E},2~{S},3~{S})-3-oxidanyl-2-(tetracosanoylamino)octadec-4-enoxy]phosphoryl]oxyethyl]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | [N+](C)(CCOP(OCC(C(\C=C\CCCCCCCCCCCCC)O)NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)(O)=O)(C)C |
| InChI | InChI | 1.03 | InChI=1S/C47H95N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-47(51)48-45(44-55-56(52,53)54-43-42-49(3,4)5)46(50)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2/h38,40,45-46,50H,6-37,39,41-44H2,1-5H3,(H-,48,51,52,53)/p+1/b40-38+/t45-,46-/m0/s1 |
| InChIKey | InChI | 1.03 | QEDPUVGSSDPBMD-ZVBYXNGSSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[P](O)(=O)OCC[N+](C)(C)C)[C@@H](O)\C=C\CCCCCCCCCCCCC |
| SMILES | CACTVS | 3.385 | CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](CO[P](O)(=O)OCC[N+](C)(C)C)[CH](O)C=CCCCCCCCCCCCCC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCC[N+](C)(C)C)[C@H](/C=C/CCCCCCCCCCCCC)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(C=CCCCCCCCCCCCCC)O |
