Structure Database (LMSD)

Systematic Name
Galβ1-3GalNAcβ1-4(NeuGcα2-3)Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0601CJ02
Formula
C73H131N3O32
Exact Mass
Calculate m/z
1561.871577
Sum Composition
Hex(3)-HexNAc-NeuGc-Cer 36:1;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)
RENOIHAOPWZALJ-UWJSZWDNSA-N
InChi (Click to copy)
InChI=1S/C73H131N3O32/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-51(87)75-43(44(84)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)41-99-69-61(95)59(93)63(49(38-80)102-69)104-71-62(96)67(108-73(72(97)98)34-45(85)53(76-52(88)40-82)66(107-73)55(89)46(86)35-77)64(50(39-81)103-71)105-68-54(74-42(3)83)65(57(91)48(37-79)100-68)106-70-60(94)58(92)56(90)47(36-78)101-70/h30,32,43-50,53-71,77-82,84-86,89-96H,4-29,31,33-41H2,1-3H3,(H,74,83)(H,75,87)(H,76,88)(H,97,98)/b32-30+/t43-,44+,45-,46+,47+,48+,49+,50+,53+,54+,55+,56-,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]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
44262437

Calculated Physicochemical Properties

Heavy Atoms 108
Rings 5
Aromatic Rings 0
Rotatable Bonds 53
Van der Waals Molecular Volume 1510.74
Topological Polar Surface Area 571.16
Hydrogen Bond Donors 21
Hydrogen Bond Acceptors 32
logP 7.94
Molar Refractivity 397.53

Admin

Created at
-
Updated at
26th Jul 2021