Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP0507AA02
Common Name-
Systematic NameManα1-3Manβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms-
Exact Mass
1051.7019 (neutral)    Calculate m/z:
FormulaC54H101NO18
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGlcNAcβ1-2Manα1-3Manβ1-4Glc- (Mollu series) [SP0507]
PubChem CID44261941
InChIKeySBJWPDBWSODSFG-YVPKOPEISA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C54H101NO18/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-42(60)55-37(
38(59)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)36-68-52-48(66)46(64)50(41(35-58)
71-52)72-54-49(67)51(44(62)40(34-57)70-54)73-53-47(65)45(63)43(61)39(33-56)69-53
/h29,31,37-41,43-54,56-59,61-67H,3-28,30,32-36H2,1-2H3,(H,55,60)/b31-29+/t37-,38
+,39?,40?,41?,43+,44+,45-,46+,47?,48?,49?,50+,51-,52+,53?,54-/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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCC
CCCCCC
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms73Rings3Aromatic Rings0Rotatable Bonds41
 van der Waals
Molecular Volume
1069.62Topological Polar
Surface Area
313.22Hydrogen
Bond Donors
12Hydrogen
Bond Acceptors
18
 logP9.82Molar
Refractivity
283.35