Structure Database (LMSD)

Systematic Name
NeuGcα2-3Galβ1-4GlcNAcβ1-3Galβ1-3GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/24:0)
Synonyms
LM ID
LMSP0601BP05
Formula
C93H166N4O42
Exact Mass
Calculate m/z
2011.097676
Sum Composition
Hex(4)-HexNAc(2)-NeuGc-Cer 42:1;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)
VMDSLDLACDNKLV-DGGZWFALSA-N
InChi (Click to copy)
InChI=1S/C93H166N4O42/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-63(111)96-53(54(108)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)50-126-88-75(120)73(118)81(61(47-103)131-88)135-89-76(121)74(119)80(62(48-104)132-89)133-87-67(95-52(4)107)82(69(114)57(43-99)127-87)136-90-77(122)84(70(115)58(44-100)128-90)137-86-66(94-51(3)106)72(117)79(60(46-102)130-86)134-91-78(123)85(71(116)59(45-101)129-91)139-93(92(124)125)41-55(109)65(97-64(112)49-105)83(138-93)68(113)56(110)42-98/h37,39,53-62,65-91,98-105,108-110,113-123H,5-36,38,40-50H2,1-4H3,(H,94,106)(H,95,107)(H,96,111)(H,97,112)(H,124,125)/b39-37+/t53-,54+,55-,56+,57+,58+,59+,60+,61+,62+,65+,66+,67+,68+,69-,70-,71-,72+,73+,74+,75+,76+,77+,78+,79+,80-,81+,82+,83+,84-,85-,86-,87-,88+,89-,90-,91-,93-/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]3O[C@H](CO)[C@H](O)[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]6O[C@H](CO)[C@H](O)[C@H](O[C@]7(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)CO)[C@@H](O)C7)C(O)=O)[C@H]6O)[C@H](O)[C@H]5NC(=O)C)[C@H]4O)[C@H]3NC(=O)C)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
44262296

Calculated Physicochemical Properties

Heavy Atoms 139
Rings 7
Aromatic Rings 0
Rotatable Bonds 66
Van der Waals Molecular Volume 1928.28
Topological Polar Surface Area 742.47
Hydrogen Bond Donors 27
Hydrogen Bond Acceptors 42
logP 9.51
Molar Refractivity 508.20

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Created at
-
Updated at
26th Jul 2021