Structure database (LMSD)

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LM IDLMSP0503AC04
Common Name-
Systematic NameGalNAcβ1-3Galβ1-3GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms-
Exact Mass
1513.9232 (neutral)    Calculate m/z:
FormulaC74H135N3O28
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalNAcβ1-4Galβ1-4Glc- (Ganglio series) [SP0503]
PubChem CID44260503
InChIKeyTYVUHZBZRRTVCR-VQAJDSSDSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C74H135N3O28/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-54(86)77-47(48(85)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)44-96-72-63(93)61(91)67(52(42-81)100-72)103-73-64(94)62(92)66(53(43-82)101-73)102-71-56(76-46(4)84)68(58(88)50(40-79)98-71)104-74-65(95)69(59(89)51(41-80)99-74)105-70-55(75-45(3)83)60(90)57(87)49(39-78)97-70/h35,37,47-53,55-74,78-82,85,87-95H,5-34,36,38-44H2,1-4H3,(H,75,83)(H,76,84)(H,77,86)/b37-35+/t47-,48+,49?,50?,51?,52?,53?,55?,56?,57-,58-,59-,60+,61+,62+,63?,64?,65?,66-,67+,68+,69-,70-,71-,72+,73-,74-/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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
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StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms105Rings5Aromatic Rings0Rotatable Bonds53
 van der Waals
Molecular Volume
1495.52Topological Polar
Surface Area
493.40Hydrogen
Bond Donors
18Hydrogen
Bond Acceptors
28
 logP10.75Molar
Refractivity
396.38