Structure database (LMSD)

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LM IDLMSP0503AD08
Common Name-
Systematic NameGalβ1-4GalNAcβ1-3Galβ1-3GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
Synonyms-
Exact Mass
1730.0230 (neutral)    Calculate m/z:
FormulaC84H151N3O33
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalNAcβ1-4Galβ1-4Glc- (Ganglio series) [SP0503]
PubChem CID44260515
InChIKeyZIOBWMZVUOKVLM-UOZLMONMSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C84H151N3O33/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-60(97)87-52(53(96)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)49-109-81-71(106)68(103)76(58(47-92)114-81)118-83-72(107)69(104)75(59(48-93)115-83)116-80-62(86-51(4)95)77(64(99)55(44-89)110-80)119-84-73(108)78(65(100)56(45-90)112-84)120-79-61(85-50(3)94)66(101)74(57(46-91)113-79)117-82-70(105)67(102)63(98)54(43-88)111-82/h19-20,39,41,52-59,61-84,88-93,96,98-108H,5-18,21-38,40,42-49H2,1-4H3,(H,85,94)(H,86,95)(H,87,97)/b20-19-,41-39+/t52-,53+,54?,55?,56?,57?,58?,59?,61?,62?,63-,64-,65-,66+,67-,68+,69+,70?,71?,72?,73?,74-,75-,76+,77+,78-,79-,80-,81+,82-,83-,84-/m0/s1
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SMILES
[C@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(=O)C)C4O)C3NC(=O)C)[C@H](O)C2O)[C@H](O)C1O)([H])(NC(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
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StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms120Rings6Aromatic Rings0Rotatable Bonds59
 van der Waals
Molecular Volume
1697.47Topological Polar
Surface Area
574.62Hydrogen
Bond Donors
21Hydrogen
Bond Acceptors
33
 logP11.63Molar
Refractivity
450.44