WU7
Summary
| Name: | (4S,7S,17Z)-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~-phosphahexacos-17-en-1-aminium |
| Synonyms: | N-oleoylsphingosine-1-phosphocholine C18:1 Sphingomyelin |
| Formula: | C41 H82 N2 O6 P |
| Formal charge: | 1 |
| Formula weight: | 730.073 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4S,7S,17Z)-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~-phosphahexacos-17-en-1-aminium |
| OpenEye OEToolkits | 2.0.7 | trimethyl-[2-[[(~{E},2~{S},3~{S})-2-[[(~{Z})-octadec-9-enoyl]amino]-3-oxidanyl-octadec-4-enoxy]-oxidanyl-phosphoryl]oxyethyl]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(CCCCCCCCCC)CCC=[C@H]C(O)C(COP(OCC[N+](C)(C)C)(O)=O)NC(CCCCCCC[C@H]=CCCCCCCCC)=O |
| InChI | InChI | 1.03 | InChI=1S/C41H81N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,32,34,39-40,44H,6-19,22-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/p+1/b21-20-,34-32+/t39-,40-/m0/s1 |
| InChIKey | InChI | 1.03 | NBEADXWAAWCCDG-MIWXFSMVSA-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)CCCCCCC\C=C/CCCCCCCC |
| SMILES | CACTVS | 3.385 | CCCCCCCCCCCCCC=C[CH](O)[CH](CO[P](O)(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCC=CCCCCCCCC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCCC/C=C/[C@@H]([C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCC/C=C\CCCCCCCC)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCCCC=CC(C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCC=CCCCCCCCC)O |
