A1H8M
Summary
| Name: | Sphingomyelin C18 |
| Synonyms: | trimethyl-[2-[[(E,2S,3R)-2-(octadecanoylamino)-3-oxidanyl-octadec-4-enoxy]-oxidanyl-phosphoryl]oxyethyl]azanium |
| Formula: | C41 H84 N2 O6 P |
| Formal charge: | 1 |
| Formula weight: | 732.089 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | trimethyl-[2-[[(~{E},2~{S},3~{R})-2-(octadecanoylamino)-3-oxidanyl-octadec-4-enoxy]-oxidanyl-phosphoryl]oxyethyl]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C41H83N2O6P/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/h32,34,39-40,44H,6-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/p+1/b34-32+/t39-,40+/m0/s1 |
| InChIKey | InChI | 1.06 | LKQLRGMMMAHREN-YJFXYUILSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[P](O)(=O)OCC[N+](C)(C)C)[C@H](O)/C=C/CCCCCCCCCCCCC |
| SMILES | CACTVS | 3.385 | CCCCCCCCCCCCCCCCCC(=O)N[CH](CO[P](O)(=O)OCC[N+](C)(C)C)[CH](O)C=CCCCCCCCCCCCCC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCCCCC)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(C=CCCCCCCCCCCCCC)O |
