Structure database (LMSD)

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LM IDLMSP0506AJ03
Common Name-
Systematic NameGalNAcβ1-3Galα1-3(GalNAcβ1-4Galβ1-4GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms-
Exact Mass
1851.0241 (neutral)    Calculate m/z:
FormulaC86H154N4O38
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalα1-3Galβ1-4Glc- (Isoglobo series) [SP0506]
PubChem CID44261886
InChIKeyCDKBGZMMJLAMGR-QFPLKAFESA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C86H154N4O38/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-58(
101)90-49(50(100)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)44-115-83-71(111)69(1
09)77(55(42-95)121-83)126-86-74(114)79(128-85-73(113)78(64(104)53(40-93)119-85)1
27-82-60(88-47(4)98)67(107)63(103)52(39-92)118-82)65(105)57(123-86)45-116-80-61(
89-48(5)99)68(108)75(54(41-94)120-80)125-84-72(112)70(110)76(56(43-96)122-84)124
-81-59(87-46(3)97)66(106)62(102)51(38-91)117-81/h34,36,49-57,59-86,91-96,100,102
-114H,6-33,35,37-45H2,1-5H3,(H,87,97)(H,88,98)(H,89,99)(H,90,101)/b36-34+/t49-,5
0+,51?,52?,53?,54?,55?,56?,57?,59?,60?,61?,62-,63-,64-,65-,66+,67+,68+,69+,70+,7
1?,72?,73?,74?,75+,76-,77+,78-,79-,80+,81-,82-,83+,84-,85?,86-/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]5OC(CO)[C@H](O)[C@H](O)C5NC(=O)C)[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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms128Rings7Aromatic Rings0Rotatable Bonds58
 van der Waals
Molecular Volume
1774.66Topological Polar
Surface Area
664.71Hydrogen
Bond Donors
24Hydrogen
Bond Acceptors
38
 logP9.20Molar
Refractivity
470.11