Structure Database (LMSD)
Systematic Name
GlcNAcβ1-4Manβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0508AA04
Formula
Exact Mass
Calculate m/z
1148.791018
Sum Composition
Status
Computationally Generated
3D model of
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Arthropoda
(#6656)
Derived from http://www.sphingomap.org/
String Representations
InChiKey (Click to copy)
WEORQUFMQXRODD-WFAZPPDOSA-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)
[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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
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
Admin
Created at
-
Updated at
21st Jul 2021