Structure Database (LMSD)

Common Name
SM(d16:0/24:0)
Systematic Name
N-(tetracosanoyl)-hexadecasphinganine-1-phosphocholine
Synonyms
LM ID
LMSP03010100
Formula
C45H93N2O6P
Exact Mass
Calculate m/z
788.677126
Sum Composition
SM 40:0;O2
Status
Active
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)
ZMOITSADWSCYPM-JCGOJSMZSA-N
InChi (Click to copy)
InChI=1S/C45H93N2O6P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-45(49)46-43(42-53-54(50,51)52-41-40-47(3,4)5)44(48)38-36-34-32-30-28-17-15-13-11-9-7-2/h43-44,48H,6-42H2,1-5H3,(H-,46,49,50,51)/t43-,44+/m0/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)CCCCCCCCCCCCC

Other Databases

PubChem CID
134784693
SwissLipids ID
SLM:000397941

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 0
Aromatic Rings 0
Rotatable Bonds 43
Van der Waals Molecular Volume 878.99
Topological Polar Surface Area 107.92
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 13.77
Molar Refractivity 231.17

Admin

Created at
4th Jun 2020
Updated at
4th Jun 2020