Structure database (LMSD)

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LM IDLMSP0503AE02
Common Name-
Systematic NameGlcNAcβ1-3Galβ1-3GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms-
Exact Mass
1457.8606 (neutral)    Calculate m/z:
FormulaC70H127N3O28
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalNAcβ1-4Galβ1-4Glc- (Ganglio series) [SP0503]
PubChem CID44260517
InChIKeyLQWGTPSMMOZZBQ-HRFYBWDTSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C70H127N3O28/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-50(82)73-43(44(81)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)40-92-68-59(89)57(87)63(48(38-77)96-68)99-69-60(90)58(88)62(49(39-78)97-69)98-67-52(72-42(4)80)64(54(84)46(36-75)94-67)100-70-61(91)65(55(85)47(37-76)95-70)101-66-51(71-41(3)79)56(86)53(83)45(35-74)93-66/h31,33,43-49,51-70,74-78,81,83-91H,5-30,32,34-40H2,1-4H3,(H,71,79)(H,72,80)(H,73,82)/b33-31+/t43-,44+,45?,46?,47?,48?,49?,51?,52?,53+,54-,55-,56+,57+,58+,59?,60?,61?,62-,63+,64+,65-,66-,67-,68+,69-,70-/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](O)C5NC(=O)C)C4O)C3NC(=O)C)[C@H](O)C2O)[C@H](O)C1O)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
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StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms101Rings5Aromatic Rings0Rotatable Bonds49
 van der Waals
Molecular Volume
1426.32Topological Polar
Surface Area
493.40Hydrogen
Bond Donors
18Hydrogen
Bond Acceptors
28
 logP9.19Molar
Refractivity
377.91