Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP0504AB02
Common Nameiso-LM1(d18:1/18:0)
Systematic NameGalβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms-
Exact Mass
1254.7812 (neutral)    Calculate m/z:
FormulaC62H114N2O23
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalβ1-3GlcNAcβ1-3Galβ1-4Glc- (Lacto series) [SP0504]
PubChem CID44260621
InChIKeyDXEIUPYBTUZQCH-UOBJQNGASA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C62H114N2O23/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-46(71)64-4
0(41(70)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)38-80-60-54(78)52(76)56(45(37-6
8)84-60)85-62-55(79)58(50(74)44(36-67)83-62)87-59-47(63-39(3)69)57(49(73)43(35-6
6)81-59)86-61-53(77)51(75)48(72)42(34-65)82-61/h30,32,40-45,47-62,65-68,70,72-79
H,4-29,31,33-38H2,1-3H3,(H,63,69)(H,64,71)/b32-30+/t40-,41+,42?,43?,44?,45?,47?,
48-,49+,50-,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[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)C3NC(=O)C)C2O)[C@H](O)C1O)([H])(NC(CCCCCCC
CCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms87Rings4Aromatic Rings0Rotatable Bonds45
 van der Waals
Molecular Volume
1247.97Topological Polar
Surface Area
403.31Hydrogen
Bond Donors
15Hydrogen
Bond Acceptors
23
 logP9.51Molar
Refractivity
330.63