Structure Database (LMSD)

Systematic Name
GalNAcβ1-4(NeuGcα2-3)Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0601CI03
Formula
C69H125N3O27
Exact Mass
Calculate m/z
1427.850052
Sum Composition
Hex(2)-HexNAc-NeuGc-Cer 38:1;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)
JZUSYQNJDWSBJN-HTMLPFEYSA-N
InChi (Click to copy)
InChI=1S/C69H125N3O27/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-51(82)71-44(45(79)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2)42-92-66-59(88)58(87)61(49(39-75)94-66)96-67-60(89)64(62(50(40-76)95-67)97-65-54(70-43(3)78)57(86)56(85)48(38-74)93-65)99-69(68(90)91)36-46(80)53(72-52(83)41-77)63(98-69)55(84)47(81)37-73/h32,34,44-50,53-67,73-77,79-81,84-89H,4-31,33,35-42H2,1-3H3,(H,70,78)(H,71,82)(H,72,83)(H,90,91)/b34-32+/t44-,45+,46-,47+,48+,49+,50+,53+,54+,55+,56-,57+,58+,59+,60+,61+,62-,63+,64+,65-,66+,67-,69-/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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
52931291

Calculated Physicochemical Properties

Heavy Atoms 99
Rings 4
Aromatic Rings 0
Rotatable Bonds 52
Van der Waals Molecular Volume 1409.95
Topological Polar Surface Area 489.94
Hydrogen Bond Donors 18
Hydrogen Bond Acceptors 27
logP 9.18
Molar Refractivity 371.08

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Created at
-
Updated at
26th Jul 2021