Structure Database (LMSD)

Common Name
SM(d17:0/22:0)
Systematic Name
N-(docosanoyl)-heptadecasphinganine-1-phosphocholine
Synonyms
LM ID
LMSP03010098
Formula
C44H91N2O6P
Exact Mass
Calculate m/z
774.661476
Sum Composition
SM 39:0;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)
LQOTYQRKCHNIJD-WZYYJWNZSA-N
InChi (Click to copy)
InChI=1S/C44H91N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-44(48)45-42(41-52-53(49,50)51-40-39-46(3,4)5)43(47)37-35-33-31-29-27-19-17-15-13-11-9-7-2/h42-43,47H,6-41H2,1-5H3,(H-,45,48,49,50)/t42-,43+/m0/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)CCCCCCCCCCCCCC

Other Databases

PubChem CID
134747621

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 0
Aromatic Rings 0
Rotatable Bonds 42
Van der Waals Molecular Volume 861.69
Topological Polar Surface Area 107.92
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 13.38
Molar Refractivity 226.55

Admin

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