Structure Database (LMSD)

Common Name
SM(d18:1/22:1)
Systematic Name
N-(13Z-docosenoyl)-sphing-4-enine-1-phosphocholine
Synonyms
LM ID
LMSP03010072
Formula
C45H89N2O6P
Exact Mass
Calculate m/z
784.645826
Sum Composition
SM 40:2;O2
Abbrev Chains
SM 18:1;O2/22:1
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

Reactions

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ⓘ Reactions are shown if the E.C. number of the enzyme catalysing it is annotated in the UniProt database for a species belonging to the selected taxonomic class.
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Reactions graph legend

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)
VBFKEZGCUWHGSK-ADSSWVSQSA-N
InChi (Click to copy)
InChI=1S/C45H89N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-45(49)46-43(42-53-54(50,51)52-41-40-47(3,4)5)44(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h20-21,36,38,43-44,48H,6-19,22-35,37,39-42H2,1-5H3,(H-,46,49,50,51)/b21-20-,38-36+/t43-,44+/m0/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

HMDB ID
HMDB0012104
CHEBI ID
74533
PubChem CID
52931203
SwissLipids ID
SLM:000395214

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 0
Aromatic Rings 0
Rotatable Bonds 41
Van der Waals Molecular Volume 873.71
Topological Polar Surface Area 107.92
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 13.32
Molar Refractivity 230.98

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Updated at
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