Structure Database (LMSD)

H NH O O + N P _ O O O OH H
Common Name
SM(d18:2/14:0)
Systematic Name
N-(tetradecanoyl)-4E,14Z-sphingadienine-1-phosphocholine
Synonyms
LM ID
LMSP03010034
Formula
C37H73N2O6P
Exact Mass
Calculate m/z
672.520626
Sum Composition
SM 32:2;O2
Abbrev Chains
SM 18:2;O2/14:0
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
PEJGMBUENJSLLH-RHAKMSQVSA-N
InChi (Click to copy)
InChI=1S/C37H73N2O6P/c1-6-8-10-12-14-16-18-19-21-22-24-26-28-30-36(40)35(34-45-46(42,43)44-33-32-39(3,4)5)38-37(41)31-29-27-25-23-20-17-15-13-11-9-7-2/h10,12,28,30,35-36,40H,6-9,11,13-27,29,31-34H2,1-5H3,(H-,38,41,42,43)/b12-10-,30-28+/t35-,36+/m0/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCC/C=C\CCC

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

CHEBI ID
138576
PubChem CID
52931131

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 0
Aromatic Rings 0
Rotatable Bonds 33
Van der Waals Molecular Volume 735.31
Topological Polar Surface Area 107.92
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 10.20
Molar Refractivity 194.04

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Updated at
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