Structure Database (LMSD)

Common Name
Gb3(d18:1/22:0)
Systematic Name
Galα1-4Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0502AA04
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1107.764469
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)
IPRFVQMZNCETMH-YDIFVNDFSA-N
InChi (Click to copy)
InChI=1S/C58H109NO18/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-46(64)59-41(42(63)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2)40-72-56-52(70)49(67)54(44(38-61)74-56)77-58-53(71)50(68)55(45(39-62)75-58)76-57-51(69)48(66)47(65)43(37-60)73-57/h33,35,41-45,47-58,60-63,65-71H,3-32,34,36-40H2,1-2H3,(H,59,64)/b35-33+/t41-,42+,43+,44+,45+,47-,48-,49+,50+,51+,52+,53+,54+,55-,56+,57+,58-/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]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

References

Other Databases

CHEBI ID
PubChem CID
SwissLipids ID

Calculated Physicochemical Properties

Heavy Atoms 77
Rings 3
Aromatic Rings 0
Rotatable Bonds 45
Van der Waals Molecular Volume 1138.82
Topological Polar Surface Area 313.22
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 18
logP 11.38
Molar Refractivity 301.82

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Created at
-
Updated at
26th Jul 2021