Structure Database (LMSD)

Common Name
LacCer(d16:0/20:0)
Systematic Name
N-(eicosanoyl)-1-β-lactosyl-hexadecasphinganine
Synonyms
LM ID
LMSP05010121
Formula
C48H93NO13
Exact Mass
Calculate m/z
891.664694
Sum Composition
Hex2Cer 36:0;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)
CXYBORFGILUYEP-HCABBPDASA-N
InChi (Click to copy)
InChI=1S/C48H93NO13/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-40(53)49-36(37(52)31-29-27-25-23-21-14-12-10-8-6-4-2)35-59-47-45(58)43(56)46(39(34-51)61-47)62-48-44(57)42(55)41(54)38(33-50)60-48/h36-39,41-48,50-52,54-58H,3-35H2,1-2H3,(H,49,53)/t36-,37+,38+,39+,41-,42-,43+,44+,45+,46+,47+,48-/m0/s1
SMILES (Click to copy)
O(C[C@]([H])(NC(=O)CCCCCCCCCCCCCCCCCCC)[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
145717166

Calculated Physicochemical Properties

Heavy Atoms 62
Rings 2
Aromatic Rings 0
Rotatable Bonds 39
Van der Waals Molecular Volume 936.87
Topological Polar Surface Area 232.00
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 14
logP 10.51
Molar Refractivity 247.76

Admin

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