Structure Database (LMSD)

Common Name
LacCer(d18:1/24:0)
Systematic Name
N-(tetracosanoyl)-1-β-lactosyl-sphing-4-enine
Synonyms
LM ID
LMSP0501AB07
Formula
C54H103NO13
Exact Mass
Calculate m/z
973.742944
Sum Composition
Hex2Cer 42:1;O2
Abbrev Chains
LacCer 18:1;O2/24:0
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

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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)
KDEYEEYMIPNKIJ-OGIIFMLESA-N
InChi (Click to copy)
InChI=1S/C54H103NO13/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-46(59)55-42(43(58)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)41-65-53-51(64)49(62)52(45(40-57)67-53)68-54-50(63)48(61)47(60)44(39-56)66-54/h35,37,42-45,47-54,56-58,60-64H,3-34,36,38-41H2,1-2H3,(H,55,59)/b37-35+/t42-,43+,44+,45+,47-,48-,49+,50+,51+,52+,53+,54-/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(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

CHEBI ID
84764
PubChem CID
53481001
SwissLipids ID
SLM:000395351

Calculated Physicochemical Properties

Heavy Atoms 68
Rings 2
Aromatic Rings 0
Rotatable Bonds 44
Van der Waals Molecular Volume 1038.03
Topological Polar Surface Area 232.00
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 14
logP 12.62
Molar Refractivity 275.37

Admin

Created at
-
Updated at
27th Jul 2021