Structure database (LMSD)

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LM IDLMSP0601AF02
Common Name-
Systematic NameNeuGcα2-3Galβ1-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms-
Exact Mass
1723.9244 (neutral)    Calculate m/z:
FormulaC79H141N3O37
CategorySphingolipids [SP]
Main ClassAcidic glycosphingolipids [SP06]
Sub ClassGangliosides [SP0601]
PubChem CID44262005
InChIKeyMYTZSBPEIDFANA-WBZKMTQKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C79H141N3O37/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-53(94)81-4
4(45(91)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)42-108-74-63(102)61(100)67(51(3
9-87)112-74)114-75-64(103)62(101)68(52(40-88)113-75)115-76-65(104)71(59(98)49(37
-85)110-76)117-73-56(80-43(3)90)69(58(97)48(36-84)109-73)116-77-66(105)72(60(99)
50(38-86)111-77)119-79(78(106)107)34-46(92)55(82-54(95)41-89)70(118-79)57(96)47(
93)35-83/h30,32,44-52,55-77,83-89,91-93,96-105H,4-29,31,33-42H2,1-3H3,(H,80,90)(
H,81,94)(H,82,95)(H,106,107)/b32-30+/t44-,45+,46?,47+,48?,49?,50?,51?,52?,55+,56
?,57+,58-,59-,60-,61+,62+,63?,64?,65?,66?,67+,68-,69+,70?,71-,72-,73-,74+,75-,76
?,77-,79-/m0/s1
SMILES-
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms119Rings6Aromatic Rings0Rotatable Bonds56
 van der Waals
Molecular Volume
1646.13Topological Polar
Surface Area
652.38Hydrogen
Bond Donors
24Hydrogen
Bond Acceptors
37
 logP7.48Molar
Refractivity
433.21