Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP0503AF04
Common Name-
Systematic NameGalβ1-4GlcNAcβ1-3Galβ1-3GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms-
Exact Mass
1675.9760 (neutral)    Calculate m/z:
FormulaC80H145N3O33
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalNAcβ1-4Galβ1-4Glc- (Ganglio series) [SP0503]
PubChem CID44260527
InChIKeyXEGTXEFOICSRCC-UDFJJASUSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C80H145N3O33/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-56(93)83-48(49(92)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)45-105-77-67(102)64(99)72(54(43-88)110-77)114-79-68(103)65(100)71(55(44-89)111-79)112-76-58(82-47(4)91)73(60(95)51(40-85)106-76)115-80-69(104)74(61(96)52(41-86)108-80)116-75-57(81-46(3)90)62(97)70(53(42-87)109-75)113-78-66(101)63(98)59(94)50(39-84)107-78/h35,37,48-55,57-80,84-89,92,94-104H,5-34,36,38-45H2,1-4H3,(H,81,90)(H,82,91)(H,83,93)/b37-35+/t48-,49+,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-,77+,78-,79-,80-/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]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(=O)C)C4O)C3NC(=O)C)[C@H](O)C2O)[C@H](O)C1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Click to highlight SMILES
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms116Rings6Aromatic Rings0Rotatable Bonds56
 van der Waals
Molecular Volume
1630.91Topological Polar
Surface Area
574.62Hydrogen
Bond Donors
21Hydrogen
Bond Acceptors
33
 logP10.29Molar
Refractivity
432.07