Structure Database (LMSD)
Systematic Name
NeuAcα2-3Galβ1-4GlcNAcα1-3(Fucα1-2Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0601FP04
Formula
Exact Mass
Calculate m/z
2478.26157
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)
LODNRWORQDDBIN-VXLMCFADSA-N
InChi (Click to copy)
InChI=1S/C111H195N5O55/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-70(132)116-58(59(129)40-38-36-34-32-30-28-21-19-17-15-13-11-9-2)51-152-104-88(146)86(144)95(68(50-124)161-104)165-106-89(147)97(78(136)63(45-119)155-106)167-102-73(114-56(6)127)82(140)92(66(48-122)159-102)163-107-90(148)98(80(138)69(162-107)52-153-101-72(113-55(5)126)81(139)94(65(47-121)158-101)166-109-100(85(143)77(135)62(44-118)157-109)169-105-87(145)84(142)75(133)53(3)154-105)168-103-74(115-57(7)128)83(141)93(67(49-123)160-103)164-108-91(149)99(79(137)64(46-120)156-108)171-111(110(150)151)42-60(130)71(112-54(4)125)96(170-111)76(134)61(131)43-117/h38,40,53,58-69,71-109,117-124,129-131,133-149H,8-37,39,41-52H2,1-7H3,(H,112,125)(H,113,126)(H,114,127)(H,115,128)(H,116,132)(H,150,151)/b40-38+/t53-,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+,111+/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]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@]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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
171
Rings
10
Aromatic Rings
0
Rotatable Bonds
72
Van der Waals Molecular Volume
2325.23
Topological Polar Surface Area
954.54
Hydrogen Bond Donors
34
Hydrogen Bond Acceptors
55
logP
8.98
Molar Refractivity
613.81
Admin
Created at
-
Updated at
26th Jul 2021