Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP05010078
Common NameGlcCer(d16:0(15Me)/23:0(2OH[R]))
Systematic NameN-(2R-hydroxytricosanoyl)-1-β-glucopyranosyl-4R-hydroxy-15-methyl-
hexadecasphinganine
Synonyms-
Exact Mass
817.6643 (neutral)    Calculate m/z:
FormulaC46H91NO10
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassSimple Glc series [SP0501]
PubChem CID-
InChIKeySTXKTSCBVPWGIW-ICGJLQBXSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C46H91NO10/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-27-30-33-39(
50)45(55)47-37(35-56-46-44(54)43(53)42(52)40(34-48)57-46)41(51)38(49)32-29-26-23
-21-20-22-25-28-31-36(2)3/h36-44,46,48-54H,4-35H2,1-3H3,(H,47,55)/t37-,38+,39+,4
0+,41-,42+,43?,44?,46+/m0/s1
SMILES[C@](CO[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)([H])(NC([C@H](O)CCCCCCCCCCCCCCCCCCCCC)
=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 Atoms57Rings1Aromatic Rings0Rotatable Bonds39
 van der Waals
Molecular Volume
888.26Topological Polar
Surface Area
191.24Hydrogen
Bond Donors
8Hydrogen
Bond Acceptors
11
 logP10.90Molar
Refractivity
234.28