Structure Database (LMSD)
Systematic Name
GlcNAcβ1-3Galβ1-4GlcNAcβ1-3(Galα1-3Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:0)
Synonyms
LM ID
LMSP0505BP06
Formula
Exact Mass
Calculate m/z
2462.30304
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)
NVUSWCHDGGYHJY-KFIJKFPPSA-N
InChi (Click to copy)
InChI=1S/C112H199N5O53/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/h41,43,60-71,73-112,118-126,131,133-150H,7-40,42,44-55H2,1-6H3,(H,113,127)(H,114,128)(H,115,129)(H,116,130)(H,117,132)/b43-41+/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(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
170
Rings
10
Aromatic Rings
0
Rotatable Bonds
74
Van der Waals Molecular Volume
2327.59
Topological Polar Surface Area
917.24
Hydrogen Bond Donors
33
Hydrogen Bond Acceptors
53
logP
10.31
Molar Refractivity
616.46
Admin
Created at
-
Updated at
26th Jul 2021