Structure Database (LMSD)
Systematic Name
Galα1-3Galβ1-4GlcNAcβ1-3(Galα1-3Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:0)
Synonyms
LM ID
LMSP0505BY06
Formula
Exact Mass
Calculate m/z
2786.40869
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)
YVLKMXDQSABVEH-HFODGPCGSA-N
InChi (Click to copy)
InChI=1S/C124H219N5O63/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-76(146)129-62(63(145)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)56-169-117-97(163)94(160)107(74(55-140)181-117)187-123-99(165)109(84(150)67(48-133)176-123)189-114-78(126-59(4)142)89(155)104(71(52-137)178-114)184-120-98(164)108(83(149)66(47-132)173-120)188-115-79(127-60(5)143)91(157)106(73(54-139)179-115)186-124-102(168)112(190-116-80(128-61(6)144)90(156)105(72(53-138)180-116)185-122-101(167)111(86(152)69(50-135)175-122)192-119-96(162)93(159)82(148)65(46-131)172-119)87(153)75(182-124)57-170-113-77(125-58(3)141)88(154)103(70(51-136)177-113)183-121-100(166)110(85(151)68(49-134)174-121)191-118-95(161)92(158)81(147)64(45-130)171-118/h41,43,62-75,77-124,130-140,145,147-168H,7-40,42,44-57H2,1-6H3,(H,125,141)(H,126,142)(H,127,143)(H,128,144)(H,129,146)/b43-41+/t62-,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,77+,78+,79+,80+,81-,82-,83-,84-,85-,86-,87-,88+,89+,90+,91+,92-,93-,94+,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108-,109-,110-,111-,112-,113+,114-,115-,116-,117+,118+,119+,120-,121-,122-,123-,124-/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]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O[C@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9O)[C@H]8O)[C@H](O)[C@H]7NC(=O)C)[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]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9O)[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(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
192
Rings
12
Aromatic Rings
0
Rotatable Bonds
80
Van der Waals Molecular Volume
2598.37
Topological Polar Surface Area
1079.68
Hydrogen Bond Donors
39
Hydrogen Bond Acceptors
63
logP
9.39
Molar Refractivity
687.83
Admin
Created at
-
Updated at
26th Jul 2021