Structure Database (LMSD)

Systematic Name
Galβ1-3GalNAcβ1-4(NeuGcα2-3)Galβ1-4Glcβ-Cer(d18:1/26:0)
Synonyms
LM ID
LMSP0601CJ06
Formula
C81H147N3O32
Exact Mass
Calculate m/z
1673.996777
Sum Composition
Hex(3)-HexNAc-NeuGc-Cer 44:1;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)
LLFAXEGRLRPUIV-VOFUYGFGSA-N
InChi (Click to copy)
InChI=1S/C81H147N3O32/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-59(95)83-51(52(92)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)49-107-77-69(103)67(101)71(57(46-88)110-77)112-79-70(104)75(116-81(80(105)106)42-53(93)61(84-60(96)48-90)74(115-81)63(97)54(94)43-85)72(58(47-89)111-79)113-76-62(82-50(3)91)73(65(99)56(45-87)108-76)114-78-68(102)66(100)64(98)55(44-86)109-78/h38,40,51-58,61-79,85-90,92-94,97-104H,4-37,39,41-49H2,1-3H3,(H,82,91)(H,83,95)(H,84,96)(H,105,106)/b40-38+/t51-,52+,53-,54+,55+,56+,57+,58+,61+,62+,63+,64-,65-,66-,67+,68+,69+,70+,71+,72-,73+,74+,75+,76-,77+,78-,79-,81-/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(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
44262441

Calculated Physicochemical Properties

Heavy Atoms 116
Rings 5
Aromatic Rings 0
Rotatable Bonds 61
Van der Waals Molecular Volume 1649.14
Topological Polar Surface Area 571.16
Hydrogen Bond Donors 21
Hydrogen Bond Acceptors 32
logP 11.06
Molar Refractivity 434.47

Admin

Created at
-
Updated at
26th Jul 2021