Structure Database (LMSD)
Systematic Name
GalNAcα1-3Galβ1-3GlcNAcβ1-3(GalNAcα1-3(Fucα1-2)Galβ1-3GlcNAcβ1-6)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
Synonyms
LM ID
LMSP0504BL08
Formula
Exact Mass
Calculate m/z
2647.371849
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)
PJJKHUMETFPMBH-IHLFWUIUSA-N
InChi (Click to copy)
InChI=1S/C120H210N6O57/c1-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-46-76(142)126-64(65(141)45-43-41-39-37-35-33-22-20-18-16-14-12-10-2)56-162-115-97(158)95(156)101(74(55-135)173-115)175-117-98(159)106(89(150)71(52-132)170-117)180-113-81(125-63(8)140)104(87(148)70(51-131)168-113)177-119-100(161)107(181-114-80(124-62(7)139)103(86(147)69(50-130)169-114)176-118-99(160)105(88(149)72(53-133)171-118)179-111-77(121-59(4)136)92(153)83(144)66(47-127)166-111)91(152)75(174-119)57-163-110-79(123-61(6)138)102(85(146)68(49-129)165-110)178-120-109(183-116-96(157)94(155)82(143)58(3)164-116)108(90(151)73(54-134)172-120)182-112-78(122-60(5)137)93(154)84(145)67(48-128)167-112/h23-24,43,45,58,64-75,77-120,127-135,141,143-161H,9-22,25-42,44,46-57H2,1-8H3,(H,121,136)(H,122,137)(H,123,138)(H,124,139)(H,125,140)(H,126,142)/b24-23-,45-43+/t58-,64+,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,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+,115-,116-,117+,118+,119+,120+/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](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[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]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]5NC(=O)C)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[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]5NC(=O)C)[C@H]4O)[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
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
183
Rings
11
Aromatic Rings
0
Rotatable Bonds
76
Van der Waals Molecular Volume
2494.51
Topological Polar Surface Area
987.10
Hydrogen Bond Donors
35
Hydrogen Bond Acceptors
57
logP
10.51
Molar Refractivity
661.75
Admin
Created at
-
Updated at
26th Jul 2021