Structure database (LMSD)

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LM IDLMSP0506AK01
Common Name-
Systematic NameGalNAcβ1-3Galα1-3(Galβ1-4GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms-
Exact Mass
1591.8821 (neutral)    Calculate m/z:
FormulaC74H133N3O33
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalα1-3Galβ1-4Glc- (Isoglobo series) [SP0506]
PubChem CID44261892
InChIKeyOWSIQOHHSJRYQP-OLTQQYHOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C74H133N3O33/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-43(85)42(77-50(8
6)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)38-99-71-62(96)60(94)66(48(37-82)105
-71)108-74-64(98)68(110-73-63(97)67(55(89)46(35-80)103-73)109-70-51(75-40(3)83)5
7(91)53(87)44(33-78)101-70)56(90)49(106-74)39-100-69-52(76-41(4)84)58(92)65(47(3
6-81)104-69)107-72-61(95)59(93)54(88)45(34-79)102-72/h29,31,42-49,51-74,78-82,85
,87-98H,5-28,30,32-39H2,1-4H3,(H,75,83)(H,76,84)(H,77,86)/b31-29+/t42-,43+,44?,4
5?,46?,47?,48?,49?,51?,52?,53-,54-,55-,56-,57+,58+,59-,60+,61?,62?,63?,64?,65+,6
6+,67-,68-,69+,70-,71+,72-,73?,74-/m0/s1
SMILES[C@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](
O)[C@H](O)C4O)[C@H](O)C3NC(=O)C)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]
4OC(CO)[C@H](O)[C@H](O)C4NC(=O)C)C3O)C2O)[C@H](O)C1O)([H])(NC(CCCCCCCCCCCCCCC)=O
)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
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