Structure Database (LMSD)

Systematic Name
Galβ1-4(NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
Synonyms
LM ID
LMSP0601DC08
Formula
C73H132N2O26
Exact Mass
Calculate m/z
1452.906838
Sum Composition
Hex(3)-NeuAc-Cer 44:2;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)
IJLIGLOTGDXRSK-IIOMNELZSA-N
InChi (Click to copy)
InChI=1S/C73H132N2O26/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-56(84)75-49(50(81)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)47-94-69-63(90)61(88)65(54(45-78)96-69)98-71-64(91)68(66(55(46-79)97-71)99-70-62(89)60(87)59(86)53(44-77)95-70)101-73(72(92)93)42-51(82)57(74-48(3)80)67(100-73)58(85)52(83)43-76/h18-19,38,40,49-55,57-71,76-79,81-83,85-91H,4-17,20-37,39,41-47H2,1-3H3,(H,74,80)(H,75,84)(H,92,93)/b19-18-,40-38+/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@H](O)[C@H](O)[C@H]3O)[C@H](O[C@]3(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C3)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
44262579

Calculated Physicochemical Properties

Heavy Atoms 101
Rings 4
Aromatic Rings 0
Rotatable Bonds 55
Van der Waals Molecular Volume 1459.36
Topological Polar Surface Area 460.84
Hydrogen Bond Donors 17
Hydrogen Bond Acceptors 26
logP 11.90
Molar Refractivity 385.19

Admin

Created at
-
Updated at
26th Jul 2021