Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP05010079
Common NameGlcCer(d16:0(15Me)/21:0(2OH[R]))
Systematic NameN-(2R-hydroxyheneicosanoyl)-1-β-glucopyranosyl-4R-hydroxy-15-methyl-
hexadecasphinganine
Synonyms-
Exact Mass
789.6330 (neutral)    Calculate m/z:
FormulaC44H87NO10
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassSimple Glc series [SP0501]
PubChem CID-
InChIKeyQLUAQQQJKLZOCT-XJKBNHDSSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C44H87NO10/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-25-28-31-37(48)43(
53)45-35(33-54-44-42(52)41(51)40(50)38(32-46)55-44)39(49)36(47)30-27-24-21-19-18
-20-23-26-29-34(2)3/h34-42,44,46-52H,4-33H2,1-3H3,(H,45,53)/t35-,36+,37+,38+,39-
,40+,41?,42?,44+/m0/s1
SMILES[C@](CO[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)([H])(NC([C@H](O)CCCCCCCCCCCCCCCCCCC)=O
)[C@]([H])(O)[C@H](O)CCCCCCCCCCC(C)C
StatusActive
ReferencesNew Lipids from the Tunicate Cystodytes cf. dellechiajei, as PLA2 Inhibitors
A. Loukaci, V. Bultel-Poncé, A. Longeon, M. Guyot
J. Nat. Prod. (2000) 63, 6, 799-802
https://doi.org/10.1021/np990443k
Calculated physicochemical properties (?):
 Heavy Atoms55Rings1Aromatic Rings0Rotatable Bonds37
 van der Waals
Molecular Volume
853.66Topological Polar
Surface Area
191.24Hydrogen
Bond Donors
8Hydrogen
Bond Acceptors
11
 logP10.12Molar
Refractivity
225.05