Structure Database (LMSD)
Systematic Name
Galβ1-4GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:0)
Synonyms
LM ID
LMSP0505CD06
Formula
Exact Mass
Calculate m/z
2608.36095
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)
ADOLOSCTEWMIPT-BBQCNCGOSA-N
InChi (Click to copy)
InChI=1S/C118H209N5O57/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-74(139)123-62(63(138)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)56-159-112-93(154)90(151)101(72(54-132)170-112)174-117-95(156)105(82(143)66(48-126)164-117)178-110-77(121-60(6)136)86(147)99(70(52-130)168-110)172-115-94(155)104(81(142)65(47-125)162-115)177-109-76(120-59(5)135)87(148)100(71(53-131)167-109)173-116-96(157)107(84(145)67(49-127)163-116)180-111-78(122-61(7)137)103(176-113-91(152)88(149)79(140)57(3)160-113)102(73(55-133)169-111)175-118-97(158)106(83(144)68(50-128)165-118)179-108-75(119-58(4)134)85(146)98(69(51-129)166-108)171-114-92(153)89(150)80(141)64(46-124)161-114/h42,44,57,62-73,75-118,124-133,138,140-158H,8-41,43,45-56H2,1-7H3,(H,119,134)(H,120,135)(H,121,136)(H,122,137)(H,123,139)/b44-42+/t57-,62+,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,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-,113-,114+,115+,116+,117+,118+/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](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]8O[C@H](CO)[C@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O[C@@H]%10O[C@H](CO)[C@H](O)[C@H](O)[C@H]%10O)[C@H](O)[C@H]9NC(=O)C)[C@H]8O)[C@H](O[C@H]8O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]8O)[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
180
Rings
11
Aromatic Rings
0
Rotatable Bonds
76
Van der Waals Molecular Volume
2454.19
Topological Polar Surface Area
978.23
Hydrogen Bond Donors
35
Hydrogen Bond Acceptors
57
logP
10.59
Molar Refractivity
650.24
Admin
Created at
-
Updated at
26th Jul 2021