Structure database (LMSD)

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LM IDLMSP05010055
Common NameGlcCer(d18:2(4E,8Z)/22:0(2OH[R]))
Systematic NameN-(2R-hydroxydocosanoyl)-1-β-glucosyl-4E,8Z-octadecasphingadienine
Synonyms1-O-glucopyranosyl-2-N-2'-hydroxydocosanoyl-4,8-sphingadienine
Exact Mass
797.6381 (neutral)    Calculate m/z:
FormulaC46H87NO9
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassSimple Glc series [SP0501]
PubChem CID134812549
InChIKeyAARQIJVWMWVDNS-GOCRKQSQSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C46H87NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35-40(50
)45(54)47-38(37-55-46-44(53)43(52)42(51)41(36-48)56-46)39(49)34-32-30-28-26-24-2
2-16-14-12-10-8-6-4-2/h24,26,32,34,38-44,46,48-53H,3-23,25,27-31,33,35-37H2,1-2H
3,(H,47,54)/b26-24-,34-32+/t38-,39+,40+,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)CCCCCCCCCCCCCCCCCCCC)=
O)[C@]([H])(O)/C=C/CC/C=C\CCCCCCCCC
StatusActive
ReferencesStructure determination and synthesis of a new cerebroside isolated from the traditional Chinese medicine Typhonium giganteum Engl. Xuesong ChenYu-Lin WuDihua Chen. Tetrahedron Letters. Volume 43. Issue 19. pp.3529-3532.

https://www.sciencedirect.com/science/article/pii/S004040390200583X
Calculated physicochemical properties (?):
 Heavy Atoms56Rings1Aromatic Rings0Rotatable Bonds38
 van der Waals
Molecular Volume
874.19Topological Polar
Surface Area
171.01Hydrogen
Bond Donors
7Hydrogen
Bond Acceptors
10
 logP11.34Molar
Refractivity
232.26