Structure database (LMSD)

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LM IDLMSP0507AA01
Common Name-
Systematic NameManα1-3Manβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms-
Exact Mass
1023.6706 (neutral)    Calculate m/z:
FormulaC52H97NO18
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGlcNAcβ1-2Manα1-3Manβ1-4Glc- (Mollu series) [SP0507]
PubChem CID44261940
InChIKeyOLNGQWNMMKYGTK-HIFGXMTRSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C52H97NO18/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(57)35(53-40(58)3
0-28-26-24-22-20-18-16-14-12-10-8-6-4-2)34-66-50-46(64)44(62)48(39(33-56)69-50)7
0-52-47(65)49(42(60)38(32-55)68-52)71-51-45(63)43(61)41(59)37(31-54)67-51/h27,29
,35-39,41-52,54-57,59-65H,3-26,28,30-34H2,1-2H3,(H,53,58)/b29-27+/t35-,36+,37?,3
8?,39?,41+,42+,43-,44+,45?,46?,47?,48+,49-,50+,51?,52-/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(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCC
CCCC
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms71Rings3Aromatic Rings0Rotatable Bonds39
 van der Waals
Molecular Volume
1035.02Topological Polar
Surface Area
313.22Hydrogen
Bond Donors
12Hydrogen
Bond Acceptors
18
 logP9.04Molar
Refractivity
274.12