Structure Database (LMSD)

Common Name
SM(d18:1/18:1(9Z))
Systematic Name
N-(9Z-octadecenoyl)-sphing-4-enine-1-phosphocholine
Synonyms
  • C18:1 Sphingomyelin
LM ID
LMSP03010029
Formula
C41H81N2O6P
Exact Mass
Calculate m/z
728.583226
Sum Composition
SM 36:2;O2
Abbrev Chains
SM 18:1;O2/18:1
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)
NBEADXWAAWCCDG-QDDWGVBQSA-N
InChi (Click to copy)
InChI=1S/C41H81N2O6P/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/h20-21,32,34,39-40,44H,6-19,22-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/b21-20-,34-32+/t39-,40+/m0/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

HMDB ID
HMDB0012101
CHEBI ID
84487
PubChem CID
6443882
SwissLipids ID
SLM:000395254

Calculated Physicochemical Properties

Heavy Atoms 50
Rings 0
Aromatic Rings 0
Rotatable Bonds 37
Van der Waals Molecular Volume 804.51
Topological Polar Surface Area 107.92
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 11.76
Molar Refractivity 212.51

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Updated at
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