Structure Database (LMSD)

Systematic Name
NeuGcα2-3Galβ1-4GlcNAcβ1-3Galβ1-3GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0601BP04
Formula
C91H162N4O42
Exact Mass
Calculate m/z
1983.066376
Sum Composition
Hex(4)-HexNAc(2)-NeuGc-Cer 40:1;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)
WACSTKDGKZPAJU-QXTNRPRMSA-N
InChi (Click to copy)
InChI=1S/C91H162N4O42/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-61(109)94-51(52(106)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)48-124-86-73(118)71(116)79(59(45-101)129-86)133-87-74(119)72(117)78(60(46-102)130-87)131-85-65(93-50(4)105)80(67(112)55(41-97)125-85)134-88-75(120)82(68(113)56(42-98)126-88)135-84-64(92-49(3)104)70(115)77(58(44-100)128-84)132-89-76(121)83(69(114)57(43-99)127-89)137-91(90(122)123)39-53(107)63(95-62(110)47-103)81(136-91)66(111)54(108)40-96/h35,37,51-60,63-89,96-103,106-108,111-121H,5-34,36,38-48H2,1-4H3,(H,92,104)(H,93,105)(H,94,109)(H,95,110)(H,122,123)/b37-35+/t51-,52+,53-,54+,55+,56+,57+,58+,59+,60+,63+,64+,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-,91-/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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
44262295

Calculated Physicochemical Properties

Heavy Atoms 137
Rings 7
Aromatic Rings 0
Rotatable Bonds 64
Van der Waals Molecular Volume 1893.68
Topological Polar Surface Area 742.47
Hydrogen Bond Donors 27
Hydrogen Bond Acceptors 42
logP 8.73
Molar Refractivity 498.96

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Created at
-
Updated at
26th Jul 2021