Structure Database (LMSD)

Common Name
LacCer(d18:1/14:0)
Systematic Name
N-(tetradecanoyl)-1-β-lactosyl-sphing-4-enine
Synonyms
LM ID
LMSP0501AB12
Formula
C44H83NO13
Exact Mass
Calculate m/z
833.586444
Sum Composition
Hex2Cer 32:1;O2
Abbrev Chains
LacCer 18:1;O2/14:0
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]

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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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)
JUDDTKPKWSMGFS-BJVHSUDMSA-N
InChi (Click to copy)
InChI=1S/C44H83NO13/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-33(48)32(45-36(49)28-26-24-22-20-17-14-12-10-8-6-4-2)31-55-43-41(54)39(52)42(35(30-47)57-43)58-44-40(53)38(51)37(50)34(29-46)56-44/h25,27,32-35,37-44,46-48,50-54H,3-24,26,28-31H2,1-2H3,(H,45,49)/b27-25+/t32-,33+,34+,35+,37-,38-,39+,40+,41+,42+,43+,44-/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(CCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

CHEBI ID
91034
PubChem CID
118796895
SwissLipids ID
SLM:000395352

Calculated Physicochemical Properties

Heavy Atoms 58
Rings 2
Aromatic Rings 0
Rotatable Bonds 34
Van der Waals Molecular Volume 865.03
Topological Polar Surface Area 232.00
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 14
logP 8.72
Molar Refractivity 229.20

Admin

Created at
-
Updated at
27th Jul 2021