Structure Database (LMSD)

Common Name
SM(d16:1/18:0)
Systematic Name
N-(octadecanoyl)-hexadecasphing-4-enine-1-phosphocholine
Synonyms
LM ID
LMSP03010042
Status
Active
Exact Mass
Calculate m/z
702.567576
Formula
C39H79N2O6P
Abbrev
SM 34:1;O2
Abbrev Chains
SM 16:1;O2/18:0
Show lipids differing only in stereochemistry/bond geometry
View MoNA MS spectra
Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

String Representations

InChiKey (Click to copy)
OQCPQFVKIYWGRP-GWQJGLRPSA-N
InChi (Click to copy)
InChI=1S/C39H79N2O6P/c1-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-39(43)40-37(36-47-48(44,45)46-35-34-41(3,4)5)38(42)32-30-28-26-24-22-17-15-13-11-9-7-2/h30,32,37-38,42H,6-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/b32-30+/t37-,38+/m0/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCC

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
136273
PubChem CID
52931147
SwissLipids ID
SLM:000398017

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 0
Aromatic Rings 0
Rotatable Bonds 36
Van der Waals Molecular Volume 772.55
Topological Polar Surface Area 107.92
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 11.21
Molar Refractivity 203.37

Admin

Created at
-
Updated at
-