Structure Database (LMSD)

OH OH OH H NH O O OH H O O HO OH OH O HO
Common Name
LacCer(d14:0/18:0)
Systematic Name
N-(octadecanoyl)-1-β-lactosyl-tetradecasphinganine
Synonyms
LM ID
LMSP0501AB23
Formula
C44H85NO13
Exact Mass
Calculate m/z
835.602094
Sum Composition
Hex2Cer 32:0;O2
Abbrev Chains
LacCer 14:0;O2/18:0
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
VQXHTKZZLDBMBR-BNARDXHQSA-N
InChi (Click to copy)
InChI=1S/C44H85NO13/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-36(49)45-32(33(48)27-25-23-21-19-12-10-8-6-4-2)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/h32-35,37-44,46-48,50-54H,3-31H2,1-2H3,(H,45,49)/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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)CCCCCCCCCCC

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Drosophila melanogaster (#7227)
Insecta (#50557)
Biochemical membrane lipidomics during Drosophila development.,
Dev Cell, 2013
Pubmed ID: 23260625

Other Databases

PubChem CID
70699263

Calculated Physicochemical Properties

Heavy Atoms 58
Rings 2
Aromatic Rings 0
Rotatable Bonds 35
Van der Waals Molecular Volume 867.67
Topological Polar Surface Area 232.00
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 14
logP 8.95
Molar Refractivity 229.29

Admin

Created at
-
Updated at
27th Jul 2021