Structure database (LMSD)

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LM IDLMSP0601FF08
Common Name-
Systematic NameNeuGcα2-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
Synonyms-
Exact Mass
1671.9811 (neutral)    Calculate m/z:
FormulaC81H145N3O32
CategorySphingolipids [SP]
Main ClassAcidic glycosphingolipids [SP06]
Sub ClassGangliosides [SP0601]
AbbrevHex(3)-HexNAc-NeuGc-Cer 44:2;O2
PubChem CID44262987
InChIKeyXWHIFRGKHMEHLR-GLNSHPKFSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C81H145N3O32/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-59(95)83-51(52(92)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)49-107-77-68(102)67(101)72(58(47-89)111-77)113-78-69(103)74(64(98)55(44-86)108-78)114-76-62(82-50(3)91)66(100)71(57(46-88)110-76)112-79-70(104)75(65(99)56(45-87)109-79)116-81(80(105)106)42-53(93)61(84-60(96)48-90)73(115-81)63(97)54(94)43-85/h18-19,38,40,51-58,61-79,85-90,92-94,97-104H,4-17,20-37,39,41-49H2,1-3H3,(H,82,91)(H,83,95)(H,84,96)(H,105,106)/b19-18-,40-38+/t51-,52+,53-,54+,55+,56+,57+,58+,61+,62+,63+,64-,65-,66+,67+,68+,69+,70+,71+,72+,73+,74-,75-,76-,77+,78-,79-,81-/m0/s1
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SMILES
[C@](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@]5(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)CO)[C@@H](O)C5)C(O)=O)[C@H]4O)[C@H](O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([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 Atoms116Rings5Aromatic Rings0Rotatable Bonds60
 van der Waals
Molecular Volume
1646.50Topological Polar
Surface Area
571.16Hydrogen
Bond Donors
21Hydrogen
Bond Acceptors
32
 logP10.84Molar
Refractivity
434.37