Structure Database (LMSD)
Systematic Name
GalNAcα1-3(Fucα1-2)Galβ1-3GalNAcα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
Synonyms
LM ID
LMSP0505AY08
Formula
Exact Mass
Calculate m/z
2590.350385
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)
JKMCGJKJIBBJLS-YKVFESDWSA-N
InChi (Click to copy)
InChI=1S/C118H207N5O56/c1-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-46-74(138)123-63(64(137)45-43-41-39-37-35-33-22-20-18-16-14-12-10-2)56-158-112-95(155)92(152)100(73(55-132)169-112)171-116-97(157)103(84(144)68(50-127)164-116)175-109-76(120-60(6)134)88(148)98(71(53-130)167-109)170-115-96(156)102(83(143)67(49-126)163-115)174-110-77(121-61(7)135)89(149)99(72(54-131)168-110)172-117-106(178-113-93(153)90(150)79(139)57(3)159-113)105(86(146)69(51-128)165-117)177-111-78(122-62(8)136)101(82(142)66(48-125)162-111)173-118-107(179-114-94(154)91(151)80(140)58(4)160-114)104(85(145)70(52-129)166-118)176-108-75(119-59(5)133)87(147)81(141)65(47-124)161-108/h23-24,43,45,57-58,63-73,75-118,124-132,137,139-157H,9-22,25-42,44,46-56H2,1-8H3,(H,119,133)(H,120,134)(H,121,135)(H,122,136)(H,123,138)/b24-23-,45-43+/t57-,58-,63+,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,75-,76-,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+/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](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]8O[C@H](CO)[C@H](O)[C@H](O[C@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9NC(=O)C)[C@H]8O[C@H]8O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]8O)[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(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
179
Rings
11
Aromatic Rings
0
Rotatable Bonds
74
Van der Waals Molecular Volume
2442.76
Topological Polar Surface Area
958.00
Hydrogen Bond Donors
34
Hydrogen Bond Acceptors
56
logP
11.11
Molar Refractivity
648.25
Admin
Created at
-
Updated at
26th Jul 2021