Structure Database (LMSD)

Common Name
SM(d18:1/18:0)
Systematic Name
N-(octadecanoyl)-sphing-4-enine-1-phosphocholine
Synonyms
  • C18 Sphingomyelin
LM ID
LMSP03010001
Status
Active
Exact Mass
Calculate m/z
730.598876
Formula
Abbrev
Abbrev Chains
SM 18:1;O2/18:0




Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
LKQLRGMMMAHREN-YJFXYUILSA-N
InChi (Click to copy)
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
SMILES (Click to copy)
O(P(=O)(OC[C@]([H])(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)/C=C/CCCCCCCCCCCCC)[O-])CC[N+](C)(C)C

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

Other Databases

HMDB ID
CHEBI ID
PubChem CID
SwissLipids ID
Cayman ID

Calculated Physicochemical Properties

Heavy Atoms 50
Rings 0
Aromatic Rings 0
Rotatable Bonds 38
Van der Waals Molecular Volume 807.15
Topological Polar Surface Area 107.92
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 11.99
Molar Refractivity 212.61

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Created at
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Updated at
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