N-docosanoylsphingosine
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CAS Number 27888-44-4
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Catalog Number io-406846
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Molecular Weight 622.1000
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SMILES
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N-docosanoylsphingosine is a N-acylsphingosine in which the ceramide N-acyl group is specified as docosanoyl. It has a role as a mouse metabolite. It is a N-acylsphingosine and a Cer(d40:1). It is functionally related to a docosanoic acid.
| 1 | C22 Ceramide |
| 2 | N-docosanoylsphingosine |
| 3 | C22-Ceramide |
| 4 | C22 Cer |
| 5 | Cer(d18:1/22:0) |
| Molecular Formula | C40H79NO3 |
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| Canonical SMILES | |
| Isomeric SMILES | |
| Molecular Weight | 622.1000 |
| InChIKey | KEPQASGDXIEOIL-GLQCRSEXSA-N |
| InChI | InChI=1S/C40H79NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-40(44)41-38(37-42)39(43)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h33,35,38-39,42-43H,3-32,34,36-37H2,1-2H3,(H,41,44)/b35-33+/t38-,39+/m0/s1 |
| XLogP | 16.1000 |
| ExactMass | 621.6060 |
| MonoisotopicMass | 621.6060 |
| TPSA | 69.6000 |
| Complexity | 593.0000 |
| Charge | 0.0000 |
| HBondDonorCount | 3 |
| HBondAcceptorCount | 3 |
| RotatableBondCount | 36 |
| HeavyAtomCount | 44 |
| IsotopeAtomCount | 0 |
| AtomStereoCount | 2 |
| DefinedAtomStereoCount | 2 |
| UndefinedAtomStereoCount | 0 |
| BondStereoCount | 1 |
| DefinedBondStereoCount | 1 |
| UndefinedBondStereoCount | 0 |
| CovalentUnitCount | 1 |
| PatentCount | 196 |
| PatentFamilyCount | 71 |
| LiteratureCount | 65 |
