3XU
Summary
| Name: | (4S,7S,23Z)-4-hydroxy-7-[(1S,2Z)-1-hydroxyhexadec-2-en-1-yl]-N,N,N-trimethyl-9-oxo-3,5-dioxa-8-aza-4-phosphadotriacont- 23-en-1-aminium 4-oxide |
| Synonyms: | N_nervonoyl_D_erythro_sphingosylphosphorylcholine |
| Formula: | C47 H94 N2 O6 P |
| Formal charge: | 1 |
| Formula weight: | 814.233 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4S,7S,23Z)-4-hydroxy-7-[(1S,2Z)-1-hydroxyhexadec-2-en-1-yl]-N,N,N-trimethyl-9-oxo-3,5-dioxa-8-aza-4-phosphadotriacont-23-en-1-aminium 4-oxide |
| OpenEye OEToolkits | 1.9.2 | trimethyl-[2-[oxidanyl-[(Z,2S,3S)-3-oxidanyl-2-[[(Z)-tetracos-15-enoyl]amino]octadec-4-enoxy]phosphoryl]oxyethyl]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(OCC(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)C(O)\C=C/CCCCCCCCCCCCC)(OCC[N+](C)(C)C)O |
| InChI | InChI | 1.03 | InChI=1S/C47H93N2O6P/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/h20-21,38,40,45-46,50H,6-19,22-37,39,41-44H2,1-5H3,(H-,48,51,52,53)/p+1/b21-20-,40-38-/t45-,46-/m0/s1 |
| InChIKey | InChI | 1.03 | WKZHECFHXLTOLJ-SSBLBVCXSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCCCCCCC\C=C/[C@H](O)[C@H](CO[P](O)(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC |
| SMILES | CACTVS | 3.385 | CCCCCCCCCCCCCC=C[CH](O)[CH](CO[P](O)(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CCCCCCCCCCCCC/C=C\[C@@H]([C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | CCCCCCCCCCCCCC=CC(C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)O |
