N-Stearoylsphingomyelin
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CAS Number 383907-91-3
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Catalog Number io-406867
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Molecular Weight 731.1000
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SMILES
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N-stearoylsphingosine-1-phosphocholine is a sphingomyelin d18:1 in which the ceramide N-acyl group is specified as stearoyl (octadecanoyl). It has a role as a mouse metabolite. It is a sphingomyelin 36:1 and a sphingomyelin d18:1. It is functionally related to an octadecanoic acid.
| 1 | N-stearoylsphingomyelin |
| 2 | 2,3-Sppc |
| 3 | C18 Sphingomyelin |
| 4 | stearoylsphingomyelin |
| 5 | N-stearoylsphingosine-1-phosphocholine |
| Molecular Formula | C41H83N2O6P |
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| Canonical SMILES | |
| Isomeric SMILES | |
| Molecular Weight | 731.1000 |
| InChIKey | 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 |
| XLogP | 13.4000 |
| ExactMass | 730.5989 |
| MonoisotopicMass | 730.5989 |
| TPSA | 108.0000 |
| Complexity | 826.0000 |
| Charge | 0.0000 |
| HBondDonorCount | 2 |
| HBondAcceptorCount | 6 |
| RotatableBondCount | 38 |
| HeavyAtomCount | 50 |
| IsotopeAtomCount | 0 |
| AtomStereoCount | 2 |
| DefinedAtomStereoCount | 2 |
| UndefinedAtomStereoCount | 0 |
| BondStereoCount | 1 |
| DefinedBondStereoCount | 1 |
| UndefinedBondStereoCount | 0 |
| CovalentUnitCount | 1 |
| PatentCount | 578 |
| PatentFamilyCount | 156 |
| LiteratureCount | 39 |
