Structure Database (LMSD)
Systematic Name
Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
Synonyms
LM ID
LMSP0505BE08
Formula
Exact Mass
Calculate m/z
2095.155191
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
String Representations
InChiKey (Click to copy)
SXDKCHUMYCTLHR-XUSXPDPNSA-N
InChi (Click to copy)
InChI=1S/C98H174N4O43/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-66(115)102-56(57(114)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)52-130-94-80(126)78(124)87(65(51-110)138-94)142-98-83(129)90(73(119)61(47-106)134-98)145-93-69(101-55(5)113)76(122)86(64(50-109)137-93)141-97-82(128)89(72(118)60(46-105)133-97)144-92-68(100-54(4)112)75(121)85(63(49-108)136-92)140-96-81(127)88(71(117)59(45-104)132-96)143-91-67(99-53(3)111)74(120)84(62(48-107)135-91)139-95-79(125)77(123)70(116)58(44-103)131-95/h20-21,40,42,56-65,67-98,103-110,114,116-129H,6-19,22-39,41,43-52H2,1-5H3,(H,99,111)(H,100,112)(H,101,113)(H,102,115)/b21-20-,42-40+/t56-,57+,58+,59+,60+,61+,62+,63+,64+,65+,67+,68+,69+,70-,71-,72-,73-,74+,75+,76+,77-,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,88-,89-,90-,91-,92-,93-,94+,95-,96-,97-,98-/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]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O)[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(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
145
Rings
8
Aromatic Rings
0
Rotatable Bonds
66
Van der Waals Molecular Volume
2011.21
Topological Polar Surface Area
745.93
Hydrogen Bond Donors
27
Hydrogen Bond Acceptors
43
logP
10.86
Molar Refractivity
533.40
Admin
Created at
-
Updated at
26th Jul 2021