Structure Database (LMSD)

Systematic Name
GalNAcβ1-3(Galβ1-3GalNAcβ1-4)Galα1-4Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms
LM ID
LMSP0502BL01
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1591.882142
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)
KNCMKWZXXUYEGC-FBJVUXOKSA-N
InChi (Click to copy)
InChI=1S/C74H133N3O33/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-43(86)42(77-50(87)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)39-99-71-61(96)58(93)64(47(36-81)103-71)106-73-62(97)59(94)65(48(37-82)104-73)107-74-63(98)68(110-69-51(75-40(3)84)56(91)53(88)44(33-78)100-69)66(49(38-83)105-74)108-70-52(76-41(4)85)67(55(90)46(35-80)101-70)109-72-60(95)57(92)54(89)45(34-79)102-72/h29,31,42-49,51-74,78-83,86,88-98H,5-28,30,32-39H2,1-4H3,(H,75,84)(H,76,85)(H,77,87)/b31-29+/t42-,43+,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-,71+,72-,73-,74+/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(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

References

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 110
Rings 6
Aromatic Rings 0
Rotatable Bonds 50
Van der Waals Molecular Volume 1527.11
Topological Polar Surface Area 574.62
Hydrogen Bond Donors 21
Hydrogen Bond Acceptors 33
logP 7.95
Molar Refractivity 404.36

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Created at
-
Updated at
26th Jul 2021