Structure Database (LMSD)

Common Name
LacCer(d16:0/22:0)
Systematic Name
N-(docosanoyl)-1-β-lactosyl-hexadecasphinganine
Synonyms
LM ID
LMSP05010122
Formula
C50H97NO13
Exact Mass
Calculate m/z
919.695994
Sum Composition
Hex2Cer 38:0;O2
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Simple Glc series [SP0501]

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)
IQXDFYMZLXOKGL-PUWJUFCLSA-N
InChi (Click to copy)
InChI=1S/C50H97NO13/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-42(55)51-38(39(54)33-31-29-27-25-23-14-12-10-8-6-4-2)37-61-49-47(60)45(58)48(41(36-53)63-49)64-50-46(59)44(57)43(56)40(35-52)62-50/h38-41,43-50,52-54,56-60H,3-37H2,1-2H3,(H,51,55)/t38-,39+,40+,41+,43-,44-,45+,46+,47+,48+,49+,50-/m0/s1
SMILES (Click to copy)
O(C[C@]([H])(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@@](O)([H])CCCCCCCCCCCCC)[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O2)[C@@H](CO)O1

Other Databases

PubChem CID
145717168

Calculated Physicochemical Properties

Heavy Atoms 64
Rings 2
Aromatic Rings 0
Rotatable Bonds 41
Van der Waals Molecular Volume 971.47
Topological Polar Surface Area 232.00
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 14
logP 11.29
Molar Refractivity 257.00

Admin

Created at
5th Jun 2020
Updated at
5th Jun 2020