Structure Database (LMSD)
Systematic Name
GalNAcβ1-3Galα1-3(GalNAcβ1-4Galβ1-4GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0506AJ03
Formula
Exact Mass
Calculate m/z
1851.024116
Sum Composition
Status
Active (generated by computational methods)
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)
CDKBGZMMJLAMGR-GVWWDCNOSA-N
InChi (Click to copy)
InChI=1S/C86H154N4O38/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-58(101)90-49(50(100)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)44-115-83-71(111)69(109)77(55(42-95)121-83)126-86-74(114)79(128-85-73(113)78(64(104)53(40-93)119-85)127-82-60(88-47(4)98)67(107)63(103)52(39-92)118-82)65(105)57(123-86)45-116-80-61(89-48(5)99)68(108)75(54(41-94)120-80)125-84-72(112)70(110)76(56(43-96)122-84)124-81-59(87-46(3)97)66(106)62(102)51(38-91)117-81/h34,36,49-57,59-86,91-96,100,102-114H,6-33,35,37-45H2,1-5H3,(H,87,97)(H,88,98)(H,89,99)(H,90,101)/b36-34+/t49-,50+,51+,52+,53+,54+,55+,56+,57+,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-,85+,86-/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]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(=O)C)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(=O)C)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(=O)C)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
128
Rings
7
Aromatic Rings
0
Rotatable Bonds
58
Van der Waals Molecular Volume
1774.66
Topological Polar Surface Area
664.71
Hydrogen Bond Donors
24
Hydrogen Bond Acceptors
38
logP
9.20
Molar Refractivity
470.11
Admin
Created at
-
Updated at
26th Jul 2021