Structure Database (LMSD)

Systematic Name
NeuAcα2-8NeuAcα2-3Galβ1-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0601AE03
Formula
C92H162N4O44
Exact Mass
Calculate m/z
2027.056206
Sum Composition
Hex(4)-HexNAc-NeuAc(2)-Cer 38:1;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]

Reactions

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ⓘ Reactions are shown if the E.C. number of the enzyme catalysing it is annotated in the UniProt database for a species belonging to the selected taxonomic class.
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Reactions graph legend

String Representations

InChiKey (Click to copy)
HRBWTTDWKXZYCA-CLLDBZQYSA-N
InChi (Click to copy)
InChI=1S/C92H162N4O44/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-62(111)96-51(52(107)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)47-127-85-73(119)71(117)77(60(45-102)131-85)133-86-74(120)72(118)78(61(46-103)132-86)134-87-75(121)82(68(114)57(42-99)129-87)136-84-65(95-50(5)106)79(67(113)56(41-98)128-84)135-88-76(122)83(69(115)58(43-100)130-88)140-92(90(125)126)39-54(109)64(94-49(4)105)81(139-92)70(116)59(44-101)137-91(89(123)124)38-53(108)63(93-48(3)104)80(138-91)66(112)55(110)40-97/h34,36,51-61,63-88,97-103,107-110,112-122H,6-33,35,37-47H2,1-5H3,(H,93,104)(H,94,105)(H,95,106)(H,96,111)(H,123,124)(H,125,126)/b36-34+/t51-,52+,53-,54-,55+,56+,57+,58+,59+,60+,61+,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-,91+,92-/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](O[C@]6(O[C@@]([H])([C@H](O)[C@H](O[C@]7(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C7)C(O)=O)CO)[C@H](NC(=O)C)[C@@H](O)C6)C(O)=O)[C@H]5O)[C@H]4NC(=O)C)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
44261998

Calculated Physicochemical Properties

Heavy Atoms 140
Rings 7
Aromatic Rings 0
Rotatable Bonds 64
Van der Waals Molecular Volume 1925.92
Topological Polar Surface Area 779.77
Hydrogen Bond Donors 28
Hydrogen Bond Acceptors 48
logP 8.18
Molar Refractivity 505.54

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Created at
-
Updated at
24th Aug 2021