Structure Database (LMSD)

Systematic Name
NeuAcα2-6Galβ1-4GlcNAcβ1-3(GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/24:0)
Synonyms
LM ID
LMSP0601FD05
Formula
Exact Mass
Calculate m/z
1833.049936
Sum Composition
Status
Active (generated by computational methods)

Classification

String Representations

InChiKey (Click to copy)
VQDCSLOZCZQBIV-VWCVBDPWSA-N
InChi (Click to copy)
InChI=1S/C87H156N4O36/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-62(102)91-53(54(99)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)47-116-83-75(112)73(110)78(59(46-95)121-83)125-85-76(113)80(69(106)60(122-85)48-117-81-64(89-51(4)97)70(107)67(104)57(44-93)119-81)126-82-65(90-52(5)98)71(108)77(58(45-94)120-82)124-84-74(111)72(109)68(105)61(123-84)49-118-87(86(114)115)42-55(100)63(88-50(3)96)79(127-87)66(103)56(101)43-92/h38,40,53-61,63-85,92-95,99-101,103-113H,6-37,39,41-49H2,1-5H3,(H,88,96)(H,89,97)(H,90,98)(H,91,102)(H,114,115)/b40-38+/t53-,54+,55-,56+,57+,58+,59+,60+,61+,63+,64+,65+,66+,67+,68-,69-,70+,71+,72-,73+,74+,75+,76+,77+,78+,79+,80-,81+,82-,83+,84-,85-,87+/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]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(=O)C)[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(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 127
Rings 6
Aromatic Rings 0
Rotatable Bonds 62
Van der Waals Molecular Volume 1784.10
Topological Polar Surface Area 641.02
Hydrogen Bond Donors 23
Hydrogen Bond Acceptors 36
logP 10.71
Molar Refractivity 470.61

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Created at
-
Updated at
26th Jul 2021