Structure Database (LMSD)

Systematic Name
GlcNAcβ1-4Manβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0508AA02
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1092.728418
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)
FOCMISOLVPZNSV-BHJXCRSSSA-N
InChi (Click to copy)
InChI=1S/C56H104N2O18/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-44(64)58-39(40(63)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)37-71-55-50(69)48(67)53(42(35-60)73-55)76-56-51(70)49(68)52(43(36-61)74-56)75-54-45(57-38(3)62)47(66)46(65)41(34-59)72-54/h30,32,39-43,45-56,59-61,63,65-70H,4-29,31,33-37H2,1-3H3,(H,57,62)(H,58,64)/b32-30+/t39-,40+,41+,42+,43+,45+,46+,47+,48+,49+,50+,51-,52+,53+,54-,55+,56-/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]3NC(=O)C)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

References

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 76
Rings 3
Aromatic Rings 0
Rotatable Bonds 42
Van der Waals Molecular Volume 1112.58
Topological Polar Surface Area 322.09
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 18
logP 9.97
Molar Refractivity 294.95

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Created at
-
Updated at
26th Jul 2021