Structure Database (LMSD)
Common Name
LacCer(d18:1/26:1(17Z))
Systematic Name
N-(17Z-hexacosenoyl)-1-b-lactosyl-sphing-4-enine
Synonyms
LM ID
LMSP0501AB10
Formula
Exact Mass
Calculate m/z
999.758594
Sum Composition
Abbrev Chains
LacCer 18:1;O2/26:1
Status
Active (generated by computational methods)
3D model of LacCer(d18:1/26:1(17Z))
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
Reactions
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Reactions are shown if the E.C. number of the enzyme catalysing it is annotated in the UniProt database for a species belonging to the selected taxonomic class.
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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)
ZUFRMROYCSRBIP-TWQSLPFBSA-N
InChi (Click to copy)
InChI=1S/C56H105NO13/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-48(61)57-44(45(60)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)43-67-55-53(66)51(64)54(47(42-59)69-55)70-56-52(65)50(63)49(62)46(41-58)68-56/h17-18,37,39,44-47,49-56,58-60,62-66H,3-16,19-36,38,40-43H2,1-2H3,(H,57,61)/b18-17-,39-37+/t44-,45+,46+,47+,49-,50-,51+,52+,53+,54+,55+,56-/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(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
70
Rings
2
Aromatic Rings
0
Rotatable Bonds
45
Van der Waals Molecular Volume
1069.99
Topological Polar Surface Area
232.00
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
14
logP
13.18
Molar Refractivity
284.51
Admin
Created at
-
Updated at
27th Jul 2021