Structure Database (LMSD)

Common Name
SM(d17:1/26:1)
Systematic Name
N-(17Z-hexacosenoyl)-heptadecasphing-4-enine-1-phosphocholine
Synonyms
LM ID
LMSP03010082
Formula
C48H95N2O6P
Exact Mass
Calculate m/z
826.692776
Sum Composition
SM 43:2;O2
Abbrev Chains
SM 17:1;O2/26:1
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Phosphosphingolipids [SP03]
Ceramide phosphocholines (sphingomyelins) [SP0301]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Lipidomics reveals a remarkable diversity of lipids in human plasma,
J Lipid Res, 2010
Pubmed ID: 20671299

String Representations

InChiKey (Click to copy)
MFOZKYNROBQPRM-VKGJADIPSA-N
InChi (Click to copy)
InChI=1S/C48H95N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-48(52)49-46(45-56-57(53,54)55-44-43-50(3,4)5)47(51)41-39-37-35-33-31-19-17-15-13-11-9-7-2/h20-21,39,41,46-47,51H,6-19,22-38,40,42-45H2,1-5H3,(H-,49,52,53,54)/b21-20-,41-39+/t46-,47+/m0/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCC

Other Databases

PubChem CID
52931219

Calculated Physicochemical Properties

Heavy Atoms 57
Rings 0
Aromatic Rings 0
Rotatable Bonds 44
Van der Waals Molecular Volume 925.61
Topological Polar Surface Area 107.92
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 14.49
Molar Refractivity 244.83

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Created at
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Updated at
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