LIPID MAPS

Structure Database (LMSD)

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Common Name

SM(d16:0/23:0)

Systematic Name

N-(tricosanoyl)-hexadecasphinganine-1-phosphocholine

Synonyms

LM ID

LMSP03010099

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

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)

QDPWUWRNYPXCDR-WZYYJWNZSA-N

InChi (Click to copy)

InChI=1S/C44H91N2O6P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-44(48)45-42(41-52-53(49,50)51-40-39-46(3,4)5)43(47)37-35-33-31-29-27-17-15-13-11-9-7-2/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(CCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)CCCCCCCCCCCCC

Other Databases

PubChem CID

134760380

SwissLipids ID

SLM:000487550

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