Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP0503AC05
Common Name-
Systematic NameGalNAcβ1-3Galβ1-3GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/24:0)
Synonyms-
Exact Mass
1541.9545 (neutral)    Calculate m/z:
FormulaC76H139N3O28
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalNAcβ1-4Galβ1-4Glc- (Ganglio series) [SP0503]
PubChem CID44260504
InChIKeyYTOXXMBYPWLMEK-YCMSYSKPSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C76H139N3O28/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-56(88)79-49(50(87)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)46-98-74-65(95)63(93)69(54(44-83)102-74)105-75-66(96)64(94)68(55(45-84)103-75)104-73-58(78-48(4)86)70(60(90)52(42-81)100-73)106-76-67(97)71(61(91)53(43-82)101-76)107-72-57(77-47(3)85)62(92)59(89)51(41-80)99-72/h37,39,49-55,57-76,80-84,87,89-97H,5-36,38,40-46H2,1-4H3,(H,77,85)(H,78,86)(H,79,88)/b39-37+/t49-,50+,51?,52?,53?,54?,55?,57?,58?,59-,60-,61-,62+,63+,64+,65?,66?,67?,68-,69+,70+,71-,72-,73-,74+,75-,76-/m0/s1
Click to highlight InChI
SMILES
[C@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[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)C4O)C3NC(=O)C)[C@H](O)C2O)[C@H](O)C1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Click to highlight SMILES
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms107Rings5Aromatic Rings0Rotatable Bonds55
 van der Waals
Molecular Volume
1530.12Topological Polar
Surface Area
493.40Hydrogen
Bond Donors
18Hydrogen
Bond Acceptors
28
 logP11.53Molar
Refractivity
405.62