Structure Database (LMSD)

Systematic Name
GalNAcβ1-4(NeuGcα2-3)Galβ1-4Glcβ-Cer(d18:1/26:0)
Synonyms
LM ID
LMSP0601CI06
Formula
C75H137N3O27
Exact Mass
Calculate m/z
1511.943952
Sum Composition
Hex(2)-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)
QUHZMDMFYCGHAZ-VJMRSZEASA-N
InChi (Click to copy)
InChI=1S/C75H137N3O27/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-57(88)77-50(51(85)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)48-98-72-65(94)64(93)67(55(45-81)100-72)102-73-66(95)70(68(56(46-82)101-73)103-71-60(76-49(3)84)63(92)62(91)54(44-80)99-71)105-75(74(96)97)42-52(86)59(78-58(89)47-83)69(104-75)61(90)53(87)43-79/h38,40,50-56,59-73,79-83,85-87,90-95H,4-37,39,41-48H2,1-3H3,(H,76,84)(H,77,88)(H,78,89)(H,96,97)/b40-38+/t50-,51+,52-,53+,54+,55+,56+,59+,60+,61+,62-,63+,64+,65+,66+,67+,68-,69+,70+,71-,72+,73-,75-/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(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
52931294

Calculated Physicochemical Properties

Heavy Atoms 105
Rings 4
Aromatic Rings 0
Rotatable Bonds 58
Van der Waals Molecular Volume 1513.75
Topological Polar Surface Area 489.94
Hydrogen Bond Donors 18
Hydrogen Bond Acceptors 27
logP 11.52
Molar Refractivity 398.78

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Created at
-
Updated at
26th Jul 2021