Structure Database (LMSD)
Common Name
LacCer(d18:0/18:1)
Systematic Name
N-(9Z-octadecenoyl)-1-β-lactosyl-sphinganine
Synonyms
- C18:1 DHLactosylceramide
- C18:1 DHLacCer
LM ID
LMSP0501AB22
Formula
Exact Mass
Calculate m/z
889.649044
Sum Composition
Abbrev Chains
LacCer 18:0;O2/18:1
Status
Active
3D model of LacCer(d18:0/18:1)
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Homo sapiens
(#9606)
Mammalia
(#40674)
Lipidomics reveals a remarkable diversity of lipids in human plasma,
J Lipid Res, 2010
J Lipid Res, 2010
Pubmed ID:
20671299
DOI:
10.1194/jlr.M009449
String Representations
InChiKey (Click to copy)
OGKIVFRPAMBUCD-FDVLAIJJSA-N
InChi (Click to copy)
InChI=1S/C48H91NO13/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(53)49-36(37(52)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)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/h17-18,36-39,41-48,50-52,54-58H,3-16,19-35H2,1-2H3,(H,49,53)/b18-17-/t36-,37+,38+,39+,41-,42-,43+,44+,45+,46+,47+,48-/m0/s1
SMILES (Click to copy)
[C@](CO[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)([H])(NC(CCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)CCCCCCCCCCCCCCC
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
62
Rings
2
Aromatic Rings
0
Rotatable Bonds
38
Van der Waals Molecular Volume
934.23
Topological Polar Surface Area
232.00
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
14
logP
10.28
Molar Refractivity
247.67
Admin
Created at
-
Updated at
27th Jul 2021