Structure Database (LMSD)
Systematic Name
Galα1-3Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3(Galα1-3Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms
LM ID
LMSP0505BR01
Formula
Exact Mass
Calculate m/z
2646.25219
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
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
QIWJHMTYPJWUIK-LBYLZDALSA-N
InChi (Click to copy)
InChI=1S/C114H199N5O63/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-53(135)52(119-66(136)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)46-159-107-87(153)84(150)97(64(45-130)171-107)177-113-89(155)99(74(140)57(38-123)166-113)179-105-69(117-50(5)133)81(147)96(63(44-129)169-105)176-114-92(158)102(77(143)65(172-114)47-160-103-67(115-48(3)131)78(144)93(60(41-126)167-103)173-111-90(156)100(75(141)58(39-124)164-111)181-108-85(151)82(148)71(137)54(35-120)161-108)180-106-70(118-51(6)134)80(146)94(62(43-128)170-106)174-110-88(154)98(73(139)56(37-122)163-110)178-104-68(116-49(4)132)79(145)95(61(42-127)168-104)175-112-91(157)101(76(142)59(40-125)165-112)182-109-86(152)83(149)72(138)55(36-121)162-109/h31,33,52-65,67-114,120-130,135,137-158H,7-30,32,34-47H2,1-6H3,(H,115,131)(H,116,132)(H,117,133)(H,118,134)(H,119,136)/b33-31+/t52-,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,67+,68+,69+,70+,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-/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]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]7O)[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]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(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
182
Rings
12
Aromatic Rings
0
Rotatable Bonds
70
Van der Waals Molecular Volume
2425.37
Topological Polar Surface Area
1079.68
Hydrogen Bond Donors
39
Hydrogen Bond Acceptors
63
logP
5.49
Molar Refractivity
641.66
Admin
Created at
-
Updated at
26th Jul 2021