| CAS Number | 1246303-22-9 |
| Catalog Number | AG01EPTC(AGN-PC-3H4733) |
| Chemical Name | N-[(1S,2R,3E)-2-hydroxy-1-[(phosphonooxy)methyl]-3-heptadecen-1-yl]-hexadecanamide,monoammoniumsalt |
| IUPAC Name | azanium;[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] hydrogen phosphate |
| InChI | InChI=1S/C34H68NO6P.H3N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(36)32(31-41-42(38,39)40)35-34(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h27,29,32-33,36H,3-26,28,30-31H2,1-2H3,(H,35,37)(H2,38,39,40);1H3/b29-27+;/t32-,33+;/m0./s1 |
| InChI Key | RCRVTEZMCBPWGN-YWBCJBABSA-N |
| MDL Number | MFCD22416608 |
| Molecular Formula | C34H71N2O6P |
| Molecular Weight | 634.9111 |
| SMILES | O[C@H](/C=C/CCCCCCCCCCCCC)[C@@H](NC(CCCCCCCCCCCCCCC)=O)COP(O)([O-])=O.[NH4+] |
| Synonyms | 1246303-22-9,
C16 Ceramide-1-Phosphate (d18:1/16:0), N-palmitoyl-ceramide-1-phosphate (ammonium salt), powder,
N-[(1S,2R,3E)-2-hydroxy-1-[(phosphonooxy)methyl]-3-heptadecen-1-yl]-hexadecanamide,monoammoniumsalt,
|
| Complexity | 666 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 634.505g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 43 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 4 |
| Isotope Atom Count | 0 |
| Molecular Weight | 634.924g/mol |
| Monoisotopic Mass | 634.505g/mol |
| Rotatable Bond Count | 32 |
| Topological Polar Surface Area | 120A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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Certificate of Analysis
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