Structure Database (LMSD)

Common Name
SM(d16:0/25:0)
Systematic Name
N-(pentacosanoyl)-hexadecasphinganine-1-phosphocholine
Synonyms
LM ID
LMSP03010097
Formula
C46H95N2O6P
Exact Mass
Calculate m/z
802.692776
Sum Composition
SM 41:0;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)
ZYCLPFNVCKFJKE-YWPUXERESA-N
InChi (Click to copy)
InChI=1S/C46H95N2O6P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-46(50)47-44(43-54-55(51,52)53-42-41-48(3,4)5)45(49)39-37-35-33-31-29-17-15-13-11-9-7-2/h44-45,49H,6-43H2,1-5H3,(H-,47,50,51,52)/t44-,45+/m0/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)CCCCCCCCCCCCC

Other Databases

PubChem CID
134786013

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 0
Aromatic Rings 0
Rotatable Bonds 44
Van der Waals Molecular Volume 896.29
Topological Polar Surface Area 107.92
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 14.16
Molar Refractivity 235.78

Admin

Created at
3rd Jun 2020
Updated at
12th Jun 2020