Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP0507AA08
Common Name-
Systematic NameManα1-3Manβ1-4Glcβ-Cer(d18:1/26:1(17Z))
Synonyms-
Exact Mass
1161.8114 (neutral)    Calculate m/z:
FormulaC62H115NO18
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGlcNAcβ1-2Manα1-3Manβ1-4Glc- (Mollu series) [SP0507]
PubChem CID44261947
InChIKeyXZFVPVBIKHNEBG-FGHZAHAUSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C62H115NO18/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-
34-36-38-40-50(68)63-45(46(67)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)44-76-60-
56(74)54(72)58(49(43-66)79-60)80-62-57(75)59(52(70)48(42-65)78-62)81-61-55(73)53
(71)51(69)47(41-64)77-61/h17-18,37,39,45-49,51-62,64-67,69-75H,3-16,19-36,38,40-
44H2,1-2H3,(H,63,68)/b18-17-,39-37+/t45-,46+,47?,48?,49?,51+,52+,53-,54+,55?,56?
,57?,58+,59-,60+,61?,62-/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)C3O)C2O)[C@H](O)C1O)([H])(NC(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/
C=C/CCCCCCCCCCCCC
MS Spectra-     
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms81Rings3Aromatic Rings0Rotatable Bonds48
 van der Waals
Molecular Volume
1205.38Topological Polar
Surface Area
313.22Hydrogen
Bond Donors
12Hydrogen
Bond Acceptors
18
 logP12.72Molar
Refractivity
320.19