Structure Database (LMSD)

Systematic Name
Galβ1-4(NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0601DC04
Formula
C69H126N2O26
Exact Mass
Calculate m/z
1398.859888
Sum Composition
Hex(3)-NeuAc-Cer 40:1;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)
MYQQYGFKONUBOA-KFWUJLFLSA-N
InChi (Click to copy)
InChI=1S/C69H126N2O26/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-52(80)71-45(46(77)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)43-90-65-59(86)57(84)61(50(41-74)92-65)94-67-60(87)64(62(51(42-75)93-67)95-66-58(85)56(83)55(82)49(40-73)91-66)97-69(68(88)89)38-47(78)53(70-44(3)76)63(96-69)54(81)48(79)39-72/h34,36,45-51,53-67,72-75,77-79,81-87H,4-33,35,37-43H2,1-3H3,(H,70,76)(H,71,80)(H,88,89)/b36-34+/t45-,46+,47-,48+,49+,50+,51+,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]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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
44262575

Calculated Physicochemical Properties

Heavy Atoms 97
Rings 4
Aromatic Rings 0
Rotatable Bonds 52
Van der Waals Molecular Volume 1392.80
Topological Polar Surface Area 460.84
Hydrogen Bond Donors 17
Hydrogen Bond Acceptors 26
logP 10.56
Molar Refractivity 366.82

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Created at
-
Updated at
26th Jul 2021