Structure Database (LMSD)

Common Name
LacCer(d18:1/20:0)
Systematic Name
N-(eicosanoyl)-1-β-lactosyl-sphing-4-enine
Synonyms
LM ID
LMSP0501AB05
Formula
C50H95NO13
Exact Mass
Calculate m/z
917.680344
Sum Composition
Hex2Cer 38:1;O2
Abbrev Chains
LacCer 18:1;O2/20:0
Status
Active (generated by computational methods)
Show lipids differing only in stereochemistry/bond geometry

Classification

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

Reactions

Filter by species:
ⓘ 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.
Click on an edge to display the reaction(s).
Reactions graph legend

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
Pubmed ID: 20671299

String Representations

InChiKey (Click to copy)
FGJIXPPBZNPEHW-CRMMDXJYSA-N
InChi (Click to copy)
InChI=1S/C50H95NO13/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-42(55)51-38(39(54)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2)37-61-49-47(60)45(58)48(41(36-53)63-49)64-50-46(59)44(57)43(56)40(35-52)62-50/h31,33,38-41,43-50,52-54,56-60H,3-30,32,34-37H2,1-2H3,(H,51,55)/b33-31+/t38-,39+,40+,41+,43-,44-,45+,46+,47+,48+,49+,50-/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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

CHEBI ID
84761
PubChem CID
53481000
SwissLipids ID
SLM:000395339

Calculated Physicochemical Properties

Heavy Atoms 64
Rings 2
Aromatic Rings 0
Rotatable Bonds 40
Van der Waals Molecular Volume 968.83
Topological Polar Surface Area 232.00
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 14
logP 11.06
Molar Refractivity 256.90

Admin

Created at
-
Updated at
27th Jul 2021