Structure Database (LMSD)

Systematic Name
NeuAcα2-3GalNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
Synonyms
LM ID
LMSP0601FX08
Formula
C89H158N4O36
Exact Mass
Calculate m/z
1859.065586
Sum Composition
Hex(3)-HexNAc(2)-NeuAc-Cer 44:2;O2
Status
Active (generated by computational methods)
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Acidic glycosphingolipids [SP06]
Gangliosides [SP0601]

String Representations

InChiKey (Click to copy)
IRZVKSZIKYUERE-SGEWKOBESA-N
InChi (Click to copy)
InChI=1S/C89H158N4O36/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-64(106)93-55(56(103)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)51-118-85-74(113)73(112)78(63(50-99)123-85)125-87-75(114)81(70(109)60(47-96)121-87)126-83-66(91-53(4)101)72(111)77(62(49-98)122-83)124-86-76(115)82(71(110)61(48-97)120-86)127-84-67(92-54(5)102)80(69(108)59(46-95)119-84)129-89(88(116)117)44-57(104)65(90-52(3)100)79(128-89)68(107)58(105)45-94/h20-21,40,42,55-63,65-87,94-99,103-105,107-115H,6-19,22-39,41,43-51H2,1-5H3,(H,90,100)(H,91,101)(H,92,102)(H,93,106)(H,116,117)/b21-20-,42-40+/t55-,56+,57-,58+,59+,60+,61+,62+,63+,65+,66+,67+,68+,69-,70-,71-,72+,73+,74+,75+,76+,77+,78+,79+,80+,81-,82-,83-,84-,85+,86-,87-,89-/m0/s1
SMILES (Click to copy)
[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@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@]6(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C6)C(O)=O)[C@H]5NC(=O)C)[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

Other Databases

PubChem CID
44263115

Calculated Physicochemical Properties

Heavy Atoms 129
Rings 6
Aromatic Rings 0
Rotatable Bonds 63
Van der Waals Molecular Volume 1816.06
Topological Polar Surface Area 641.02
Hydrogen Bond Donors 23
Hydrogen Bond Acceptors 36
logP 11.27
Molar Refractivity 479.75

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Created at
-
Updated at
26th Jul 2021