Structure Database (LMSD)

Common Name
SM(d16:1/16:0)
Systematic Name
N-(hexadecanoyl)-hexadecasphing-4-enine-1-phosphocholine
Synonyms
LM ID
LMSP03010035
Status
Active
Exact Mass
Calculate m/z
674.536276
Formula
C37H75N2O6P
Abbrev
SM 32:1;O2
Abbrev Chains
SM 16:1;O2/16:0
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MDLMOL SDF CSV TSV
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Main

Classification

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

String Representations

InChiKey (Click to copy)
RPTUKVYGSPDHGQ-PSALXKTOSA-N
InChi (Click to copy)
InChI=1S/C37H75N2O6P/c1-6-8-10-12-14-16-18-19-21-23-25-27-29-31-37(41)38-35(34-45-46(42,43)44-33-32-39(3,4)5)36(40)30-28-26-24-22-20-17-15-13-11-9-7-2/h28,30,35-36,40H,6-27,29,31-34H2,1-5H3,(H-,38,41,42,43)/b30-28+/t35-,36+/m0/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCCCCCCCCCCCCCC)=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
133171
PubChem CID
52931133
SwissLipids ID
SLM:000398013

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 0
Aromatic Rings 0
Rotatable Bonds 34
Van der Waals Molecular Volume 737.95
Topological Polar Surface Area 107.92
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 10.43
Molar Refractivity 194.14

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Updated at
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