In-Silico Structure Database (LMISSD)

Systematic Name
GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/22:0)
LM ID
LMSP0503AA04
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1148.791018
Formula
C60H112N2O18
Download as...
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)
WEORQUFMQXRODD-NQZHURGZSA-N
InChi (Click to copy)
InChI=1S/C60H112N2O18/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-48(68)62-43(44(67)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)41-75-59-54(73)52(71)57(46(39-64)77-59)80-60-55(74)53(72)56(47(40-65)78-60)79-58-49(61-42(3)66)51(70)50(69)45(38-63)76-58/h34,36,43-47,49-60,63-65,67,69-74H,4-33,35,37-41H2,1-3H3,(H,61,66)(H,62,68)/b36-34+/t43-,44+,45?,46?,47?,49?,50-,51+,52+,53+,54?,55?,56-,57+,58-,59+,60-/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)CCCCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)OC1CO

References

Other Databases

PubChem CID
44260487

Calculated Physicochemical Properties

Heavy Atoms 80
Rings 3
Aromatic Rings 0
Rotatable Bonds 46
Van der Waals Molecular Volume 1181.78
Topological Polar Surface Area 322.09
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 18
logP 11.53
Molar Refractivity 313.42