Structure database (LMSD)

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LM IDLMSP0503AF01
Common Name-
Systematic NameGalβ1-4GlcNAcβ1-3Galβ1-3GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms-
Exact Mass
1591.8821 (neutral)    Calculate m/z:
FormulaC74H133N3O33
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalNAcβ1-4Galβ1-4Glc- (Ganglio series) [SP0503]
PubChem CID44260524
InChIKeyYAABOEHAJQPDHB-RFWAYEMXSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C74H133N3O33/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-43(86)42(77-50(87)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)39-99-71-61(96)58(93)66(48(37-82)104-71)108-73-62(97)59(94)65(49(38-83)105-73)106-70-52(76-41(4)85)67(54(89)45(34-79)100-70)109-74-63(98)68(55(90)46(35-80)102-74)110-69-51(75-40(3)84)56(91)64(47(36-81)103-69)107-72-60(95)57(92)53(88)44(33-78)101-72/h29,31,42-49,51-74,78-83,86,88-98H,5-28,30,32-39H2,1-4H3,(H,75,84)(H,76,85)(H,77,87)/b31-29+/t42-,43+,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-,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]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(=O)C)C4O)C3NC(=O)C)[C@H](O)C2O)[C@H](O)C1O)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
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StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms110Rings6Aromatic Rings0Rotatable Bonds50
 van der Waals
Molecular Volume
1527.11Topological Polar
Surface Area
574.62Hydrogen
Bond Donors
21Hydrogen
Bond Acceptors
33
 logP7.95Molar
Refractivity
404.36