Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP0506AD04
Common NameForssman-like iGb4(d18:1/22:0)
Systematic NameGalNAcα1-3GalNAcβ1-3Galα1-3Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms-
Exact Mass
1513.9232 (neutral)    Calculate m/z:
FormulaC74H135N3O28
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalα1-3Galβ1-4Glc- (Isoglobo series) [SP0506]
PubChem CID44261863
InChIKeyJVISYKCKWANGHK-USMUYRBKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C74H135N3O28/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-3
8-54(86)77-47(48(85)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)44-96-72-63(93)62(
92)66(53(43-82)101-72)102-73-65(95)69(60(90)52(42-81)99-73)105-74-64(94)68(59(89
)51(41-80)100-74)104-71-56(76-46(4)84)67(58(88)50(40-79)98-71)103-70-55(75-45(3)
83)61(91)57(87)49(39-78)97-70/h35,37,47-53,55-74,78-82,85,87-95H,5-34,36,38-44H2
,1-4H3,(H,75,83)(H,76,84)(H,77,86)/b37-35+/t47-,48+,49?,50?,51?,52?,53?,55?,56?,
57-,58-,59-,60-,61+,62+,63?,64?,65?,66+,67+,68-,69-,70?,71-,72+,73-,74?/m0/s1
SMILES[C@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H
](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5NC(=O)C)C4NC(=O)C)C
3O)C2O)[C@H](O)C1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCC
CCC
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms105Rings5Aromatic Rings0Rotatable Bonds53
 van der Waals
Molecular Volume
1495.52Topological Polar
Surface Area
493.40Hydrogen
Bond Donors
18Hydrogen
Bond Acceptors
28
 logP10.75Molar
Refractivity
396.38