Structure Database (LMSD)

Systematic Name
Galβ1-3(GlcNAcβ1-6)GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/26:0)
Synonyms
LM ID
LMSP0502AF06
Formula
C84H153N3O33
Exact Mass
Calculate m/z
1732.038642
Sum Composition
Hex(4)-HexNAc(2)-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]
Neutral glycosphingolipids [SP05]
Galalpha1-4Galbeta1-4Glc- (Globo series) [SP0502]

Reactions

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Reactions graph legend

String Representations

InChiKey (Click to copy)
MJTITNAAGYDRMW-VLAFFOGESA-N
InChi (Click to copy)
InChI=1S/C84H153N3O33/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-60(96)87-52(53(95)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)48-109-81-72(106)69(103)75(57(46-91)114-81)117-83-73(107)70(104)76(58(47-92)115-83)118-84-74(108)78(65(99)56(45-90)113-84)120-80-62(86-51(4)94)77(119-82-71(105)68(102)64(98)55(44-89)112-82)66(100)59(116-80)49-110-79-61(85-50(3)93)67(101)63(97)54(43-88)111-79/h39,41,52-59,61-84,88-92,95,97-108H,5-38,40,42-49H2,1-4H3,(H,85,93)(H,86,94)(H,87,96)/b41-39+/t52-,53+,54+,55+,56+,57+,58+,59+,61+,62+,63+,64-,65-,66-,67+,68-,69+,70+,71+,72+,73+,74+,75+,76-,77+,78-,79+,80-,81+,82-,83-,84+/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]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(=O)C)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4NC(=O)C)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
44260209

Calculated Physicochemical Properties

Heavy Atoms 120
Rings 6
Aromatic Rings 0
Rotatable Bonds 60
Van der Waals Molecular Volume 1700.11
Topological Polar Surface Area 574.62
Hydrogen Bond Donors 21
Hydrogen Bond Acceptors 33
logP 11.85
Molar Refractivity 450.53

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Created at
-
Updated at
26th Jul 2021