Structure Database (LMSD)

Common Name
LacCer(d16:0/24:0)
Systematic Name
N-(tetracosanoyl)-1-β-lactosyl-hexadecasphinganine
Synonyms
LM ID
LMSP05010124
Formula
C52H101NO13
Exact Mass
Calculate m/z
947.727294
Sum Composition
Hex2Cer 40:0;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)
ZXLSIMMCQDWHDL-YYAQOZGWSA-N
InChi (Click to copy)
InChI=1S/C52H101NO13/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-36-44(57)53-40(41(56)35-33-31-29-27-25-14-12-10-8-6-4-2)39-63-51-49(62)47(60)50(43(38-55)65-51)66-52-48(61)46(59)45(58)42(37-54)64-52/h40-43,45-52,54-56,58-62H,3-39H2,1-2H3,(H,53,57)/t40-,41+,42+,43+,45-,46-,47+,48+,49+,50+,51+,52-/m0/s1
SMILES (Click to copy)
O(C[C@]([H])(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[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
145717170

Calculated Physicochemical Properties

Heavy Atoms 66
Rings 2
Aromatic Rings 0
Rotatable Bonds 43
Van der Waals Molecular Volume 1006.07
Topological Polar Surface Area 232.00
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 14
logP 12.07
Molar Refractivity 266.23

Admin

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