Structure Database (LMSD)

Common Name
LacCer(d16:0/16:0)
Systematic Name
N-(hexadecanoyl)-1-β-lactosyl-hexadecasphinganine
Synonyms
LM ID
LMSP05010119
Formula
C44H85NO13
Exact Mass
Calculate m/z
835.602094
Sum Composition
Hex2Cer 32:0;O2
Status
Active
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)
BFXNRXLIVIKTCN-BNARDXHQSA-N
InChi (Click to copy)
InChI=1S/C44H85NO13/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-36(49)45-32(33(48)27-25-23-21-19-17-14-12-10-8-6-4-2)31-55-43-41(54)39(52)42(35(30-47)57-43)58-44-40(53)38(51)37(50)34(29-46)56-44/h32-35,37-44,46-48,50-54H,3-31H2,1-2H3,(H,45,49)/t32-,33+,34+,35+,37-,38-,39+,40+,41+,42+,43+,44-/m0/s1
SMILES (Click to copy)
O(C[C@]([H])(NC(=O)CCCCCCCCCCCCCCC)[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
145717162

Calculated Physicochemical Properties

Heavy Atoms 58
Rings 2
Aromatic Rings 0
Rotatable Bonds 35
Van der Waals Molecular Volume 867.67
Topological Polar Surface Area 232.00
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 14
logP 8.95
Molar Refractivity 229.29

Admin

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