LIPID MAPS

Structure Database (LMSD)

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Common Name

SM(d16:0/18:0)

Systematic Name

N-(octadecanoyl)-hexadecasphinganine-1-phosphocholine

Synonyms

LM ID

LMSP03010095

Formula

C₃₉H₈₁N₂O₆P

Exact Mass

Calculate m/z

704.583226

Sum Composition

SM 34:0;O2

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

Classification

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)

OISAABFXTWOACM-QPPIDDCLSA-N

InChi (Click to copy)

InChI=1S/C39H81N2O6P/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/h37-38,42H,6-36H2,1-5H3,(H-,40,43,44,45)/t37-,38+/m0/s1

SMILES (Click to copy)

[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)CCCCCCCCCCCCC

Other Databases

PubChem CID

134755277

SwissLipids ID

SLM:000397937

Calculated Physicochemical Properties

Heavy Atoms 48

Rings 0

Aromatic Rings 0

Rotatable Bonds 37

Van der Waals Molecular Volume 775.19

Topological Polar Surface Area 107.92

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 8

logP 11.43

Molar Refractivity 203.47

Admin

Created at

3rd Jun 2020

Updated at