Structure database (LMSD)

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LM IDLMSP0507AA03
Common Name-
Systematic NameManα1-3Manβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms-
Exact Mass
1079.7332 (neutral)    Calculate m/z:
FormulaC56H105NO18
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGlcNAcβ1-2Manα1-3Manβ1-4Glc- (Mollu series) [SP0507]
PubChem CID44261942
InChIKeyBHUWZGFARMOALN-YKWUQTMKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C56H105NO18/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-44(62)
57-39(40(61)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2)38-70-54-50(68)48(66)52(43(
37-60)73-54)74-56-51(69)53(46(64)42(36-59)72-56)75-55-49(67)47(65)45(63)41(35-58
)71-55/h31,33,39-43,45-56,58-61,63-69H,3-30,32,34-38H2,1-2H3,(H,57,62)/b33-31+/t
39-,40+,41?,42?,43?,45+,46+,47-,48+,49?,50?,51?,52+,53-,54+,55?,56-/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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCC
CCCCCCCC
MS Spectra-     
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms75Rings3Aromatic Rings0Rotatable Bonds43
 van der Waals
Molecular Volume
1104.22Topological Polar
Surface Area
313.22Hydrogen
Bond Donors
12Hydrogen
Bond Acceptors
18
 logP10.60Molar
Refractivity
292.59