Structure Database (LMSD)
Systematic Name
GalNAcα1-3Galβ1-4GlcNAcβ1-3(Fucα1-2(GalNAcα1-3)Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0505DZ04
Formula
Exact Mass
Calculate m/z
2593.324899
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)
OJZUHNLIJVKIOM-ZVOLZPSMSA-N
InChi (Click to copy)
InChI=1S/C116H204N6O57/c1-9-11-13-15-17-19-21-23-24-25-26-27-28-30-32-34-36-38-40-42-72(138)122-60(61(137)41-39-37-35-33-31-29-22-20-18-16-14-12-10-2)52-158-111-93(154)91(152)100(70(51-131)169-111)173-114-95(156)102(82(143)65(46-126)164-114)176-109-76(120-58(7)135)89(150)98(69(50-130)167-109)172-115-96(157)103(177-110-77(121-59(8)136)88(149)97(68(49-129)168-110)171-113-94(155)101(81(142)64(45-125)163-113)175-107-73(117-55(4)132)85(146)79(140)62(43-123)161-107)84(145)71(170-115)53-159-106-75(119-57(6)134)87(148)99(67(48-128)166-106)174-116-105(179-112-92(153)90(151)78(139)54(3)160-112)104(83(144)66(47-127)165-116)178-108-74(118-56(5)133)86(147)80(141)63(44-124)162-108/h39,41,54,60-71,73-116,123-131,137,139-157H,9-38,40,42-53H2,1-8H3,(H,117,132)(H,118,133)(H,119,134)(H,120,135)(H,121,136)(H,122,138)/b41-39+/t54-,60+,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,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-,99-,100-,101+,102+,103+,104+,105-,106-,107-,108-,109+,110+,111-,112-,113+,114+,115+,116+/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](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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
179
Rings
11
Aromatic Rings
0
Rotatable Bonds
73
Van der Waals Molecular Volume
2427.95
Topological Polar Surface Area
987.10
Hydrogen Bond Donors
35
Hydrogen Bond Acceptors
57
logP
9.17
Molar Refractivity
643.37
Admin
Created at
-
Updated at
26th Jul 2021