Structure database (LMSD)

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LM IDLMSP0507AA07
Common Name-
Systematic NameManα1-3Manβ1-4Glcβ-Cer(d18:1/24:1(15Z))
Synonyms-
Exact Mass
1133.7801 (neutral)    Calculate m/z:
FormulaC60H111NO18
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGlcNAcβ1-2Manα1-3Manβ1-4Glc- (Mollu series) [SP0507]
PubChem CID44261946
InChIKeyFRKCEXUCGHVIIU-HIWKCIBZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C60H111NO18/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-
36-38-48(66)61-43(44(65)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)42-74-58-54(72)
52(70)56(47(41-64)77-58)78-60-55(73)57(50(68)46(40-63)76-60)79-59-53(71)51(69)49
(67)45(39-62)75-59/h17-18,35,37,43-47,49-60,62-65,67-73H,3-16,19-34,36,38-42H2,1
-2H3,(H,61,66)/b18-17-,37-35+/t43-,44+,45?,46?,47?,49+,50+,51-,52+,53?,54?,55?,5
6+,57-,58+,59?,60-/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(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=
C/CCCCCCCCCCCCC
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms79Rings3Aromatic Rings0Rotatable Bonds46
 van der Waals
Molecular Volume
1170.78Topological Polar
Surface Area
313.22Hydrogen
Bond Donors
12Hydrogen
Bond Acceptors
18
 logP11.94Molar
Refractivity
310.96