Structure Database (LMSD)
Systematic Name
GlcNAcβ1-3Galβ1-4GlcNAcβ1-3(Galα1-3Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
Synonyms
LM ID
LMSP0505BP08
Formula
Exact Mass
Calculate m/z
2460.28739
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)
PBDSAUIAHMTUSR-GJTAQMNGSA-N
InChi (Click to copy)
InChI=1S/C112H197N5O53/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-72(132)117-60(61(131)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)54-151-107-90(146)88(144)98(70(53-126)161-107)166-111-92(148)100(80(136)65(48-121)157-111)168-105-75(115-58(5)129)86(142)97(69(52-125)159-105)165-112-94(150)102(169-106-76(116-59(6)130)85(141)96(68(51-124)160-106)164-109-91(147)99(79(135)64(47-120)155-109)167-104-73(113-56(3)127)83(139)77(133)62(45-118)153-104)82(138)71(162-112)55-152-103-74(114-57(4)128)84(140)95(67(50-123)158-103)163-110-93(149)101(81(137)66(49-122)156-110)170-108-89(145)87(143)78(134)63(46-119)154-108/h21-22,41,43,60-71,73-112,118-126,131,133-150H,7-20,23-40,42,44-55H2,1-6H3,(H,113,127)(H,114,128)(H,115,129)(H,116,130)(H,117,132)/b22-21-,43-41+/t60-,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-/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](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/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
170
Rings
10
Aromatic Rings
0
Rotatable Bonds
73
Van der Waals Molecular Volume
2324.95
Topological Polar Surface Area
917.24
Hydrogen Bond Donors
33
Hydrogen Bond Acceptors
53
logP
10.08
Molar Refractivity
616.37
Admin
Created at
-
Updated at
26th Jul 2021