Structure Database (LMSD)

Systematic Name
NeuAcα2-6Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0601ED02
Formula
C73H131N3O31
Exact Mass
Calculate m/z
1545.876662
Sum Composition
Hex(3)-HexNAc-NeuAc-Cer 36:1;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)
NJUIOTXLOYBVBS-HAQRXNOUSA-N
InChi (Click to copy)
InChI=1S/C73H131N3O31/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(86)76-44(45(83)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)40-98-69-62(94)60(92)65(50(39-80)102-69)105-71-63(95)67(57(89)48(37-78)100-71)106-68-54(75-43(4)82)58(90)64(49(38-79)101-68)104-70-61(93)59(91)56(88)51(103-70)41-99-73(72(96)97)35-46(84)53(74-42(3)81)66(107-73)55(87)47(85)36-77/h31,33,44-51,53-71,77-80,83-85,87-95H,5-30,32,34-41H2,1-4H3,(H,74,81)(H,75,82)(H,76,86)(H,96,97)/b33-31+/t44-,45+,46-,47+,48+,49+,50+,51+,53+,54+,55+,56-,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](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@]5(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C5)C(O)=O)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
44262773

Calculated Physicochemical Properties

Heavy Atoms 107
Rings 5
Aromatic Rings 0
Rotatable Bonds 52
Van der Waals Molecular Volume 1501.95
Topological Polar Surface Area 550.93
Hydrogen Bond Donors 20
Hydrogen Bond Acceptors 31
logP 8.69
Molar Refractivity 395.63

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Created at
-
Updated at
26th Jul 2021