Structure Database (LMSD)
Systematic Name
GalNAcβ1-3Galα1-3(Fucα1-2)Galβ1-3GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0503AL04
Formula
Exact Mass
Calculate m/z
1822.033952
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)
PHFMTBMZNTXPGY-BLGPIGQYSA-N
InChi (Click to copy)
InChI=1S/C86H155N3O37/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-58(99)89-50(51(98)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)46-113-82-71(110)68(107)75(56(44-94)119-82)122-84-72(111)69(108)74(57(45-95)120-84)121-81-60(88-49(5)97)76(63(102)53(41-91)116-81)123-86-79(126-83-70(109)67(106)61(100)47(3)114-83)78(65(104)55(43-93)118-86)125-85-73(112)77(64(103)54(42-92)117-85)124-80-59(87-48(4)96)66(105)62(101)52(40-90)115-80/h36,38,47,50-57,59-86,90-95,98,100-112H,6-35,37,39-46H2,1-5H3,(H,87,96)(H,88,97)(H,89,99)/b38-36+/t47-,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+/m1/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]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6NC(=O)C)[C@H]5O)[C@H]4O[C@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[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
126
Rings
7
Aromatic Rings
0
Rotatable Bonds
58
Van der Waals Molecular Volume
1757.51
Topological Polar Surface Area
635.61
Hydrogen Bond Donors
23
Hydrogen Bond Acceptors
37
logP
10.58
Molar Refractivity
465.85
Admin
Created at
-
Updated at
26th Jul 2021