Structure Database (LMSD)

Systematic Name
GalNAcβ1-4(NeuGcα2-3)Galβ1-4Glcβ-Cer(d18:1/24:0)
Synonyms
LM ID
LMSP0601CI05
Formula
C73H133N3O27
Exact Mass
Calculate m/z
1483.912652
Sum Composition
Hex(2)-HexNAc-NeuGc-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]

String Representations

InChiKey (Click to copy)
CCIHVNFWDUAUEV-VAPZZCSHSA-N
InChi (Click to copy)
InChI=1S/C73H133N3O27/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-55(86)75-48(49(83)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)46-96-70-63(92)62(91)65(53(43-79)98-70)100-71-64(93)68(66(54(44-80)99-71)101-69-58(74-47(3)82)61(90)60(89)52(42-78)97-69)103-73(72(94)95)40-50(84)57(76-56(87)45-81)67(102-73)59(88)51(85)41-77/h36,38,48-54,57-71,77-81,83-85,88-93H,4-35,37,39-46H2,1-3H3,(H,74,82)(H,75,86)(H,76,87)(H,94,95)/b38-36+/t48-,49+,50-,51+,52+,53+,54+,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@H](O)[C@H](O)[C@H]3NC(=O)C)[C@H](O[C@]3(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)CO)[C@@H](O)C3)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
52931293

Calculated Physicochemical Properties

Heavy Atoms 103
Rings 4
Aromatic Rings 0
Rotatable Bonds 56
Van der Waals Molecular Volume 1479.15
Topological Polar Surface Area 489.94
Hydrogen Bond Donors 18
Hydrogen Bond Acceptors 27
logP 10.74
Molar Refractivity 389.55

Admin

Created at
-
Updated at
26th Jul 2021