Structure Database (LMSD)

Systematic Name
Galβ1-4(NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/24:0)
Synonyms
LM ID
LMSP0601DC05
Formula
C71H130N2O26
Exact Mass
Calculate m/z
1426.891188
Sum Composition
Hex(3)-NeuAc-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)
KEDIEYYLOIWTNG-HILRMORXSA-N
InChi (Click to copy)
InChI=1S/C71H130N2O26/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-54(82)73-47(48(79)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)45-92-67-61(88)59(86)63(52(43-76)94-67)96-69-62(89)66(64(53(44-77)95-69)97-68-60(87)58(85)57(84)51(42-75)93-68)99-71(70(90)91)40-49(80)55(72-46(3)78)65(98-71)56(83)50(81)41-74/h36,38,47-53,55-69,74-77,79-81,83-89H,4-35,37,39-45H2,1-3H3,(H,72,78)(H,73,82)(H,90,91)/b38-36+/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@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(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
44262576

Calculated Physicochemical Properties

Heavy Atoms 99
Rings 4
Aromatic Rings 0
Rotatable Bonds 54
Van der Waals Molecular Volume 1427.40
Topological Polar Surface Area 460.84
Hydrogen Bond Donors 17
Hydrogen Bond Acceptors 26
logP 11.34
Molar Refractivity 376.05

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Created at
-
Updated at
26th Jul 2021