Structure Database (LMSD)
Systematic Name
GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0505BF02
Formula
Exact Mass
Calculate m/z
1822.992816
Sum Composition
Status
Active (generated by computational methods)
No other lipid differing only in stereochemistry/bond geometry found
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
String Representations
InChiKey (Click to copy)
KMEBCGBBRMUDNT-DGFKZNTHSA-N
InChi (Click to copy)
InChI=1S/C84H150N4O38/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-56(100)88-47(48(99)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)43-113-81-68(109)67(108)74(55(42-95)120-81)123-84-71(112)77(63(104)52(39-92)117-84)126-80-59(87-46(5)98)66(107)73(54(41-94)119-80)122-83-70(111)76(62(103)51(38-91)116-83)125-79-58(86-45(4)97)65(106)72(53(40-93)118-79)121-82-69(110)75(61(102)50(37-90)115-82)124-78-57(85-44(3)96)64(105)60(101)49(36-89)114-78/h32,34,47-55,57-84,89-95,99,101-112H,6-31,33,35-43H2,1-5H3,(H,85,96)(H,86,97)(H,87,98)(H,88,100)/b34-32+/t47-,48+,49+,50+,51+,52+,53+,54+,55+,57+,58+,59+,60+,61-,62-,63-,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75-,76-,77-,78-,79-,80-,81+,82-,83-,84-/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](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7NC(=O)C)[C@H]6O)[C@H](O)[C@H]5NC(=O)C)[C@H]4O)[C@H](O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
126
Rings
7
Aromatic Rings
0
Rotatable Bonds
56
Van der Waals Molecular Volume
1740.06
Topological Polar Surface Area
664.71
Hydrogen Bond Donors
24
Hydrogen Bond Acceptors
38
logP
8.42
Molar Refractivity
460.88
Admin
Created at
-
Updated at
26th Jul 2021