Structure Database (LMSD)

Systematic Name
NeuAcα2-6GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0601EK04
Formula
C71H129N3O26
Exact Mass
Calculate m/z
1439.886437
Sum Composition
Hex(2)-HexNAc-NeuAc-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]

Reactions

Filter by species:
ⓘ 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.
Click on an edge to display the reaction(s).
Reactions graph legend

String Representations

InChiKey (Click to copy)
CVZIBTYMCYGYBN-HITILCCSSA-N
InChi (Click to copy)
InChI=1S/C71H129N3O26/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-54(83)74-47(48(80)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)43-93-68-62(89)60(87)65(51(41-76)95-68)99-69-63(90)61(88)64(52(42-77)96-69)98-67-56(73-46(4)79)59(86)58(85)53(97-67)44-94-71(70(91)92)39-49(81)55(72-45(3)78)66(100-71)57(84)50(82)40-75/h35,37,47-53,55-69,75-77,80-82,84-90H,5-34,36,38-44H2,1-4H3,(H,72,78)(H,73,79)(H,74,83)(H,91,92)/b37-35+/t47-,48+,49-,50+,51+,52+,53+,55+,56+,57+,58-,59+,60+,61+,62+,63+,64-,65+,66+,67-,68+,69-,71+/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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
44262831

Calculated Physicochemical Properties

Heavy Atoms 100
Rings 4
Aromatic Rings 0
Rotatable Bonds 53
Van der Waals Molecular Volume 1435.76
Topological Polar Surface Area 469.71
Hydrogen Bond Donors 17
Hydrogen Bond Acceptors 26
logP 10.70
Molar Refractivity 378.41

Admin

Created at
-
Updated at
26th Jul 2021