Structure Database (LMSD)

Systematic Name
NeuAcα2-6GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/24:0)
Synonyms
LM ID
LMSP0601EK05
Formula
C73H133N3O26
Exact Mass
Calculate m/z
1467.917737
Sum Composition
Hex(2)-HexNAc-NeuAc-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]

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)
TVFXUGPULJMCPZ-MSFCMWILSA-N
InChi (Click to copy)
InChI=1S/C73H133N3O26/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-56(85)76-49(50(82)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)45-95-70-64(91)62(89)67(53(43-78)97-70)101-71-65(92)63(90)66(54(44-79)98-71)100-69-58(75-48(4)81)61(88)60(87)55(99-69)46-96-73(72(93)94)41-51(83)57(74-47(3)80)68(102-73)59(86)52(84)42-77/h37,39,49-55,57-71,77-79,82-84,86-92H,5-36,38,40-46H2,1-4H3,(H,74,80)(H,75,81)(H,76,85)(H,93,94)/b39-37+/t49-,50+,51-,52+,53+,54+,55+,57+,58+,59+,60-,61+,62+,63+,64+,65+,66-,67+,68+,69-,70+,71-,73+/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(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
44262832

Calculated Physicochemical Properties

Heavy Atoms 102
Rings 4
Aromatic Rings 0
Rotatable Bonds 55
Van der Waals Molecular Volume 1470.36
Topological Polar Surface Area 469.71
Hydrogen Bond Donors 17
Hydrogen Bond Acceptors 26
logP 11.48
Molar Refractivity 387.65

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Created at
-
Updated at
26th Jul 2021