Structure Database (LMSD)

Common Name
LacCer(d18:1/22:0)
Systematic Name
N-(docosanoyl)-1-β-lactosyl-sphing-4-enine
Synonyms
LM ID
LMSP0501AB06
Formula
C52H99NO13
Exact Mass
Calculate m/z
945.711644
Sum Composition
Hex2Cer 40:1;O2
Abbrev Chains
LacCer 18:1;O2/22:0
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)
QYWVASPEUXEHSY-NNRNTGNWSA-N
InChi (Click to copy)
InChI=1S/C52H99NO13/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-44(57)53-40(41(56)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2)39-63-51-49(62)47(60)50(43(38-55)65-51)66-52-48(61)46(59)45(58)42(37-54)64-52/h33,35,40-43,45-52,54-56,58-62H,3-32,34,36-39H2,1-2H3,(H,53,57)/b35-33+/t40-,41+,42+,43+,45-,46-,47+,48+,49+,50+,51+,52-/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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

CHEBI ID
84762
PubChem CID
52921641
SwissLipids ID
SLM:000395337
PDB ID
3GD

Calculated Physicochemical Properties

Heavy Atoms 66
Rings 2
Aromatic Rings 0
Rotatable Bonds 42
Van der Waals Molecular Volume 1003.43
Topological Polar Surface Area 232.00
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 14
logP 11.84
Molar Refractivity 266.14

Admin

Created at
-
Updated at
27th Jul 2021