Structure Database (LMSD)

Common Name
SM(d16:0/14:0)
Systematic Name
N-(tetradecanoyl)-hexadecasphinganine-1-phosphocholine
Synonyms
LM ID
LMSP03010093
Formula
C35H73N2O6P
Exact Mass
Calculate m/z
648.520626
Sum Composition
SM 30:0;O2
Status
Curated
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
Bos taurus (#9913)
Mammalia (#40674)
Comprehensive Characterization of Bovine Milk Lipids: Phospholipids, Sphingolipids, Glycolipids, and Ceramides.,
J Agric Food Chem, 2020
Pubmed ID: 32369354

String Representations

InChiKey (Click to copy)
DBFSACLFYLOTEQ-SZAHLOSFSA-N
InChi (Click to copy)
InChI=1S/C35H73N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-34(38)33(32-43-44(40,41)42-31-30-37(3,4)5)36-35(39)29-27-25-23-21-19-17-15-13-11-9-7-2/h33-34,38H,6-32H2,1-5H3,(H-,36,39,40,41)/t33-,34+/m0/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCCCCCCCCCCCC)=O)[C@]([H])(O)CCCCCCCCCCCCC

Other Databases

PubChem CID
134726026
SwissLipids ID
SLM:000397942

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 0
Aromatic Rings 0
Rotatable Bonds 33
Van der Waals Molecular Volume 705.99
Topological Polar Surface Area 107.92
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 9.87
Molar Refractivity 185.00

Admin

Created at
3rd Jun 2020
Updated at
11th Jun 2020