Structure database (LMSD)

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LM IDLMSP0505AC03
Common Name-
Systematic NameGalα1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms-
Exact Mass
1444.8654 (neutral)    Calculate m/z:
FormulaC70H128N2O28
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalβ1-4GlcNAcβ1-3Galβ1-4Glc- (Neolacto series) [SP0505]
PubChem CID44260990
InChIKeyNINMMASVOLIHCN-LOPKCJHJSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C70H128N2O28/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-50(80)72-43(44(79)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2)41-91-67-59(88)57(86)63(49(40-77)96-67)98-70-60(89)64(53(82)46(37-74)94-70)99-66-51(71-42(3)78)55(84)62(48(39-76)95-66)97-69-61(90)65(54(83)47(38-75)93-69)100-68-58(87)56(85)52(81)45(36-73)92-68/h32,34,43-49,51-70,73-77,79,81-90H,4-31,33,35-41H2,1-3H3,(H,71,78)(H,72,80)/b34-32+/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](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5O)C4O)[C@H](O)C3NC(=O)C)C2O)[C@H](O)C1O)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
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StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms100Rings5Aromatic Rings0Rotatable Bonds50
 van der Waals
Molecular Volume
1417.96Topological Polar
Surface Area
484.53Hydrogen
Bond Donors
18Hydrogen
Bond Acceptors
28
 logP9.83Molar
Refractivity
375.55