Structure Database (LMSD)

Systematic Name
Galβ1-3GalNAcβ1-4Galα1-4Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0502BK03
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1444.865368
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)
TVTRGHYBELNEFL-ICAJNUIPSA-N
InChi (Click to copy)
InChI=1S/C70H128N2O28/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-50(80)72-43(44(79)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2)41-91-67-59(88)55(84)63(47(38-75)94-67)98-70-61(90)57(86)64(49(40-77)96-70)99-69-60(89)56(85)62(48(39-76)95-69)97-66-51(71-42(3)78)65(53(82)46(37-74)92-66)100-68-58(87)54(83)52(81)45(36-73)93-68/h32,34,43-49,51-70,73-77,79,81-90H,4-31,33,35-41H2,1-3H3,(H,71,78)(H,72,80)/b34-32+/t43-,44+,45+,46+,47+,48+,49+,51+,52-,53-,54-,55+,56+,57+,58+,59+,60+,61+,62-,63+,64-,65+,66-,67+,68-,69+,70-/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]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

References

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 100
Rings 5
Aromatic Rings 0
Rotatable Bonds 50
Van der Waals Molecular Volume 1417.96
Topological Polar Surface Area 484.53
Hydrogen Bond Donors 18
Hydrogen Bond Acceptors 28
logP 9.83
Molar Refractivity 375.55

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Created at
-
Updated at
26th Jul 2021