Structure database (LMSD)

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LM IDLMSP0505AC02
Common Name-
Systematic NameGalα1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms-
Exact Mass
1416.8341 (neutral)    Calculate m/z:
FormulaC68H124N2O28
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalβ1-4GlcNAcβ1-3Galβ1-4Glc- (Neolacto series) [SP0505]
PubChem CID44260989
InChIKeyRXEWNPVORGBCBP-OLIWZUDLSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C68H124N2O28/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-48(78)70-41(42(77)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)39-89-65-57(86)55(84)61(47(38-75)94-65)96-68-58(87)62(51(80)44(35-72)92-68)97-64-49(69-40(3)76)53(82)60(46(37-74)93-64)95-67-59(88)63(52(81)45(36-73)91-67)98-66-56(85)54(83)50(79)43(34-71)90-66/h30,32,41-47,49-68,71-75,77,79-88H,4-29,31,33-39H2,1-3H3,(H,69,76)(H,70,78)/b32-30+/t41-,42+,43?,44?,45?,46?,47?,49?,50-,51-,52-,53+,54-,55+,56?,57?,58?,59?,60+,61+,62-,63-,64-,65+,66?,67-,68-/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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
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StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms98Rings5Aromatic Rings0Rotatable Bonds48
 van der Waals
Molecular Volume
1383.36Topological Polar
Surface Area
484.53Hydrogen
Bond Donors
18Hydrogen
Bond Acceptors
28
 logP9.05Molar
Refractivity
366.32