Structure Database (LMSD)

Systematic Name
NeuAcα2-6GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms
LM ID
LMSP0601EK01
Formula
C65H117N3O26
Exact Mass
Calculate m/z
1355.792537
Sum Composition
Hex(2)-HexNAc-NeuAc-Cer 34:1;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)
VJRKUQJJFXCQIM-FABRMEMQSA-N
InChi (Click to copy)
InChI=1S/C65H117N3O26/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-42(74)41(68-48(77)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)37-87-62-56(83)54(81)59(45(35-70)89-62)93-63-57(84)55(82)58(46(36-71)90-63)92-61-50(67-40(4)73)53(80)52(79)47(91-61)38-88-65(64(85)86)33-43(75)49(66-39(3)72)60(94-65)51(78)44(76)34-69/h29,31,41-47,49-63,69-71,74-76,78-84H,5-28,30,32-38H2,1-4H3,(H,66,72)(H,67,73)(H,68,77)(H,85,86)/b31-29+/t41-,42+,43-,44+,45+,46+,47+,49+,50+,51+,52-,53+,54+,55+,56+,57+,58-,59+,60+,61-,62+,63-,65+/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@]4(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C4)C(O)=O)[C@H](O)[C@H](O)[C@H]3NC(=O)C)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
44262828

Calculated Physicochemical Properties

Heavy Atoms 94
Rings 4
Aromatic Rings 0
Rotatable Bonds 47
Van der Waals Molecular Volume 1331.96
Topological Polar Surface Area 469.71
Hydrogen Bond Donors 17
Hydrogen Bond Acceptors 26
logP 8.36
Molar Refractivity 350.71

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Created at
-
Updated at
26th Jul 2021