Structure Database (LMSD)

Systematic Name
GalNAcβ1-3(Galβ1-3GalNAcβ1-4)Galα1-4Galβ1-4Glcβ-Cer(d18:1/26:0)
Synonyms
LM ID
LMSP0502BL06
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1732.038642
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
IRRITZGKMSQZHV-ITNACBSGSA-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(97)87-52(53(96)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)49-109-81-71(106)68(103)74(57(46-91)113-81)116-83-72(107)69(104)75(58(47-92)114-83)117-84-73(108)78(120-79-61(85-50(3)94)66(101)63(98)54(43-88)110-79)76(59(48-93)115-84)118-80-62(86-51(4)95)77(65(100)56(45-90)111-80)119-82-70(105)67(102)64(99)55(44-89)112-82/h39,41,52-59,61-84,88-93,96,98-108H,5-38,40,42-49H2,1-4H3,(H,85,94)(H,86,95)(H,87,97)/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]4O[C@H](CO)[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](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[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

References

Other Databases

PubChem CID

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