Structure Database (LMSD)
Systematic Name
GalNAcα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-3(GalNAcα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0505CR02
Formula
Exact Mass
Calculate m/z
2683.320209
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)
AGHFGPHPVMWZJD-IBTXQDAQSA-N
InChi (Click to copy)
InChI=1S/C118H206N6O61/c1-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-70(140)124-58(59(139)38-36-34-32-30-28-26-23-21-19-17-15-13-11-2)49-162-112-94(159)91(156)100(68(48-133)174-112)177-115-95(160)101(80(145)62(42-127)168-115)180-110-74(122-56(8)137)87(152)97(66(46-131)172-110)176-116-96(161)102(181-111-75(123-57(9)138)88(153)99(67(47-132)173-111)179-118-106(185-114-93(158)90(155)77(142)52(4)165-114)104(82(147)64(44-129)170-118)183-109-72(120-54(6)135)85(150)79(144)61(41-126)167-109)83(148)69(175-116)50-163-107-73(121-55(7)136)86(151)98(65(45-130)171-107)178-117-105(184-113-92(157)89(154)76(141)51(3)164-113)103(81(146)63(43-128)169-117)182-108-71(119-53(5)134)84(149)78(143)60(40-125)166-108/h36,38,51-52,58-69,71-118,125-133,139,141-161H,10-35,37,39-50H2,1-9H3,(H,119,134)(H,120,135)(H,121,136)(H,122,137)(H,123,138)(H,124,140)/b38-36+/t51-,52-,58+,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,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-,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]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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
185
Rings
12
Aromatic Rings
0
Rotatable Bonds
71
Van der Waals Molecular Volume
2485.35
Topological Polar Surface Area
1048.09
Hydrogen Bond Donors
37
Hydrogen Bond Acceptors
61
logP
7.90
Molar Refractivity
658.69
Admin
Created at
-
Updated at
26th Jul 2021