Structure Database (LMSD)

NH H OH H O HO OH HO O O HO OH HO HO O O
Common Name
LacCer(d16:0/18:0)
Systematic Name
N-(octadecanoyl)-1-β-lactosyl-hexadecasphinganine
Synonyms
LM ID
LMSP05010120
Formula
C46H89NO13
Exact Mass
Calculate m/z
863.633394
Sum Composition
Hex2Cer 34:0;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
QUKUWLFCNYNEOZ-XZBGNQMMSA-N
InChi (Click to copy)
InChI=1S/C46H89NO13/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-38(51)47-34(35(50)29-27-25-23-21-19-14-12-10-8-6-4-2)33-57-45-43(56)41(54)44(37(32-49)59-45)60-46-42(55)40(53)39(52)36(31-48)58-46/h34-37,39-46,48-50,52-56H,3-33H2,1-2H3,(H,47,51)/t34-,35+,36+,37+,39-,40-,41+,42+,43+,44+,45+,46-/m0/s1
SMILES (Click to copy)
O(C[C@]([H])(NC(=O)CCCCCCCCCCCCCCCCC)[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

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

Other Databases

PubChem CID
145717164

Calculated Physicochemical Properties

Heavy Atoms 60
Rings 2
Aromatic Rings 0
Rotatable Bonds 37
Van der Waals Molecular Volume 902.27
Topological Polar Surface Area 232.00
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 14
logP 9.73
Molar Refractivity 238.53

Admin

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