In-Silico Structure Database (LMISSD)

Systematic Name
GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/20:0)
LM ID
LMSP0503AA03
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1120.759718
Formula
C58H108N2O18
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MDLMOL SDF CSV TSV PNG
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
GalNAcbeta1-4Galbeta1-4Glc- (Ganglio series) [SP0503]

String Representations

InChiKey (Click to copy)
HLSJDAQSPFTWRE-WKYDEPASSA-N
InChi (Click to copy)
InChI=1S/C58H108N2O18/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-46(66)60-41(42(65)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2)39-73-57-52(71)50(69)55(44(37-62)75-57)78-58-53(72)51(70)54(45(38-63)76-58)77-56-47(59-40(3)64)49(68)48(67)43(36-61)74-56/h32,34,41-45,47-58,61-63,65,67-72H,4-31,33,35-39H2,1-3H3,(H,59,64)(H,60,66)/b34-32+/t41-,42+,43?,44?,45?,47?,48-,49+,50+,51+,52?,53?,54-,55+,56-,57+,58-/m0/s1
SMILES (Click to copy)
CC(=O)NC1[C@@H](O)[C@@H](O)C(CO)O[C@H]1O[C@@H]1[C@H](O)C(O)[C@@H](OC1CO)O[C@H]1[C@H](O)C(O)[C@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)OC1CO

References

Other Databases

PubChem CID
44260486

Calculated Physicochemical Properties

Heavy Atoms 78
Rings 3
Aromatic Rings 0
Rotatable Bonds 44
Van der Waals Molecular Volume 1147.18
Topological Polar Surface Area 322.09
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 18
logP 10.75
Molar Refractivity 304.18