| CAS Number | 74713-54-5 |
| Catalog Number | AG01EPYV(AGN-PC-3H474M) |
| Chemical Name | C2 Sphingomyelin (d18:1/2:0) |
| IUPAC Name | [(E)-2-acetamido-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate |
| InChI | InChI=1S/C25H51N2O6P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)24(26-23(2)28)22-33-34(30,31)32-21-20-27(3,4)5/h18-19,24-25,29H,6-17,20-22H2,1-5H3,(H-,26,28,30,31)/b19-18+ |
| InChI Key | GTZSEZHHSPWFFN-VHEBQXMUSA-N |
| Molecular Formula | C25H51N2O6P |
| Molecular Weight | 506.6560 |
| SMILES | CC(NC(COP(OCC[N+](C)(C)C)([O-])=O)C(O)/C=C/CCCCCCCCCCCCC)=O |
| Synonyms | 4-hydroxy-7-(1-hydroxy-2-hexadecen-1-yl)-N,N,N-trimethyl-9-oxo-3,5-dioxa-8-aza-4-phosphadecan-1-aminium,4-oxide,innersalt,
74713-54-5,
CID11699080,
2-[[(E)-2-acetamido-3-hydroxy-octadec-4-enoxy]-oxido-phosphoryl]oxyethyl-trimethyl-azanium,
|
| Complexity | 586 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 506.348g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 34 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 506.665g/mol |
| Monoisotopic Mass | 506.348g/mol |
| Rotatable Bond Count | 22 |
| Topological Polar Surface Area | 108A^2 |
| Undefined Atom Stereocenter Count | 2 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number