Structure database (LMSD)

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LM IDLMSP0506AA03
Common Name-
Systematic NameFucα1-2Galα1-3Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms-
Exact Mass
1225.7911 (neutral)    Calculate m/z:
FormulaC62H115NO22
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalα1-3Galβ1-4Glc- (Isoglobo series) [SP0506]
PubChem CID44261854
InChIKeyJNTHZNAMZORTJP-NIAFZECOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C62H115NO22/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-46(68
)63-41(42(67)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2)39-78-59-54(76)52(74)56(45
(38-66)82-59)83-61-55(77)57(49(71)44(37-65)80-61)84-62-58(51(73)48(70)43(36-64)8
1-62)85-60-53(75)50(72)47(69)40(3)79-60/h32,34,40-45,47-62,64-67,69-77H,4-31,33,
35-39H2,1-3H3,(H,63,68)/b34-32+/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)C3O[C@@H]3OC(C)[C@@H](O)C(O)[C@@H]3O)C2O)[C@H](O)C1O)([H])(NC(CCCCCCCCCCCCCC
CCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms85Rings4Aromatic Rings0Rotatable Bonds45
 van der Waals
Molecular Volume
1230.82Topological Polar
Surface Area
374.21Hydrogen
Bond Donors
14Hydrogen
Bond Acceptors
23
 logP10.89Molar
Refractivity
326.37