Structure Database (LMSD)
Systematic Name
GalNAcα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-3(GalNAcα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:0)
Synonyms
LM ID
LMSP0505CR05
Formula
Exact Mass
Calculate m/z
2767.414109
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)
VKOWLFYAGJHBEH-LYKVVQKUSA-N
InChi (Click to copy)
InChI=1S/C124H218N6O61/c1-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-76(146)130-64(65(145)44-42-40-38-36-34-32-23-21-19-17-15-13-11-2)55-168-118-100(165)97(162)106(74(54-139)180-118)183-121-101(166)107(86(151)68(48-133)174-121)186-116-80(128-62(8)143)93(158)103(72(52-137)178-116)182-122-102(167)108(187-117-81(129-63(9)144)94(159)105(73(53-138)179-117)185-124-112(191-120-99(164)96(161)83(148)58(4)171-120)110(88(153)70(50-135)176-124)189-115-78(126-60(6)141)91(156)85(150)67(47-132)173-115)89(154)75(181-122)56-169-113-79(127-61(7)142)92(157)104(71(51-136)177-113)184-123-111(190-119-98(163)95(160)82(147)57(3)170-119)109(87(152)69(49-134)175-123)188-114-77(125-59(5)140)90(155)84(149)66(46-131)172-114/h42,44,57-58,64-75,77-124,131-139,145,147-167H,10-41,43,45-56H2,1-9H3,(H,125,140)(H,126,141)(H,127,142)(H,128,143)(H,129,144)(H,130,146)/b44-42+/t57-,58-,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+/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](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[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]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@H]5NC(=O)C)[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]6O[C@H](C)[C@@H](O)[C@@H](O)[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(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
191
Rings
12
Aromatic Rings
0
Rotatable Bonds
77
Van der Waals Molecular Volume
2589.15
Topological Polar Surface Area
1048.09
Hydrogen Bond Donors
37
Hydrogen Bond Acceptors
61
logP
10.24
Molar Refractivity
686.39
Admin
Created at
-
Updated at
26th Jul 2021