LIPID MAPS

Structure Database (LMSD)

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Common Name

SM(d16:0/16:0)

Systematic Name

N-(hexadecanoyl)-hexadecasphinganine-1-phosphocholine

Synonyms

LM ID

LMSP03010094

Formula

C₃₇H₇₇N₂O₆P

Exact Mass

Calculate m/z

676.551926

Sum Composition

SM 32:0;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)

MUKWTVAUVKVVGS-MPQUPPDSSA-N

InChi (Click to copy)

InChI=1S/C37H77N2O6P/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/h35-36,40H,6-34H2,1-5H3,(H-,38,41,42,43)/t35-,36+/m0/s1

SMILES (Click to copy)

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

Other Databases

PubChem CID

134750859

SwissLipids ID

SLM:000397933

Calculated Physicochemical Properties

Heavy Atoms 46

Rings 0

Aromatic Rings 0

Rotatable Bonds 35

Van der Waals Molecular Volume 740.59

Topological Polar Surface Area 107.92

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 8

logP 10.65

Molar Refractivity 194.23

Admin

Created at

3rd Jun 2020

Updated at