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Molecule
N-Stearoylsphingomyelin
CAS: 58909-84-5 · C41H83N2O6P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 58909-84-5
- Molecular Formula
- C41H83N2O6P
- Molecular Mass
- 731.10 g/mol
Identifiers
CAS Registry Number
58909-84-5
SMILES
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)N=C(O)CCCCCCCCCCCCCCCCC
InChI Key
LKQLRGMMMAHREN-YJFXYUILSA-N
InChI
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)/b34-32+/t39-,40+/m0/s1
Names and Synonyms
- N-Stearoylsphingomyelin Common Name
- 3,5-Dioxa-8-aza-4-phosphahexacosan-1-aminium, 4-hydroxy-7-[(1R,2E)-1-hydroxy-2-hexadecen-1-yl]-N,N,N-trimethyl-9-oxo-, inner salt, 4-oxide, (7S)- Synonym
- 3,5-Dioxa-8-aza-4-phosphahexacosan-1-aminium, 4-hydroxy-7-(1-hydroxy-2-hexadecenyl)-N,N,N-trimethyl-9-oxo-, inner salt, 4-oxide, [R-[R*,S*-(E)]]- Synonym
- 3,5-Dioxa-8-aza-4-phosphahexacosan-1-aminium, 4-hydroxy-7-[(1R,2E)-1-hydroxy-2-hexadecenyl]-N,N,N-trimethyl-9-oxo-, inner salt, 4-oxide, (7S)- Synonym
- N-Stearoylsphingomyelin Synonym
- N-Stearoylsphingosine-1-phosphocholine Synonym
- N-Stearoyl-D-erythro-sphingosylphosphorylcholine Synonym
- C18-Sphingomyelin Synonym
- Sphingomyelin 18:0 Synonym
- Stearoylsphingomyelin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 731.10 g/mol | CAS Common Chemistry |
| 731.0969999999993 g/mol | RDKit | |
| 731.097 g/mol | RDKit | |
| Canonical SMILES | O=C(NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C=CCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | 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)/b34-32+/t39-,40+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LKQLRGMMMAHREN-YJFXYUILSA-N | CAS Common Chemistry |
| Name | N-Stearoylsphingomyelin | CAS Common Chemistry |
| Heavy Atom Count | 50 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 38 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 111.41000000000001 Ų | RDKit |
| 111.41 Ų | RDKit | |
| LogP | 11.398999999999992 | RDKit |
| 11.399 | RDKit | |
| Molar Refractivity | 212.03249999999912 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9268 | RDKit |
| 0.93 | chempirical lib | |
| Exact Mass | 730.5988750060001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 731.10 g/mol. Edit any field — others recompute live.
