Structure Database (LMSD)
Systematic Name
NeuAcα2-3Galβ1-4GlcNAcβ1-3(NeuAcα2-3Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0601FB03
Formula
Exact Mass
Calculate m/z
2595.267779
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)
QETNQOYLQDOQJG-NNRNDXMWSA-N
InChi (Click to copy)
InChI=1S/C114H198N6O59/c1-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-72(140)120-58(59(135)38-36-34-32-30-28-26-21-19-17-15-13-11-9-2)51-160-106-88(151)87(150)96(70(50-129)168-106)173-107-89(152)99(80(143)64(44-123)162-107)174-104-76(118-56(6)133)85(148)94(68(48-127)166-104)170-108-90(153)100(175-105-77(119-57(7)134)86(149)95(69(49-128)167-105)172-110-92(155)102(82(145)66(46-125)164-110)179-114(112(158)159)41-61(137)74(116-54(4)131)98(177-114)79(142)63(139)43-122)83(146)71(169-108)52-161-103-75(117-55(5)132)84(147)93(67(47-126)165-103)171-109-91(154)101(81(144)65(45-124)163-109)178-113(111(156)157)40-60(136)73(115-53(3)130)97(176-113)78(141)62(138)42-121/h36,38,58-71,73-110,121-129,135-139,141-155H,8-35,37,39-52H2,1-7H3,(H,115,130)(H,116,131)(H,117,132)(H,118,133)(H,119,134)(H,120,140)(H,156,157)(H,158,159)/b38-36+/t58-,59+,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-,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@]7(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C7)C(O)=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@]7(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C7)C(O)=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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
179
Rings
10
Aromatic Rings
0
Rotatable Bonds
75
Van der Waals Molecular Volume
2418.01
Topological Polar Surface Area
1041.17
Hydrogen Bond Donors
37
Hydrogen Bond Acceptors
59
logP
7.09
Molar Refractivity
635.79
Admin
Created at
-
Updated at
26th Jul 2021