Structure Database (LMSD)
Systematic Name
Galα1-3Galβ1-4GlcNAcβ1-3(Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:0)
Synonyms
LM ID
LMSP0505BX06
Formula
Exact Mass
Calculate m/z
2624.355865
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)
IETLJKWMNCSGRN-DWAOQCBKSA-N
InChi (Click to copy)
InChI=1S/C118H209N5O58/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-74(139)123-61(62(138)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)55-160-112-94(155)91(152)103(72(54-133)171-112)177-117-96(157)105(82(143)66(48-127)166-117)179-109-76(120-58(4)135)86(147)100(69(51-130)168-109)174-115-95(156)104(81(142)65(47-126)164-115)178-110-77(121-59(5)136)88(149)102(71(53-132)169-110)176-118-98(159)107(84(145)73(172-118)56-161-108-75(119-57(3)134)85(146)99(68(50-129)167-108)173-113-92(153)89(150)79(140)63(45-124)162-113)180-111-78(122-60(6)137)87(148)101(70(52-131)170-111)175-116-97(158)106(83(144)67(49-128)165-116)181-114-93(154)90(151)80(141)64(46-125)163-114/h41,43,61-73,75-118,124-133,138,140-159H,7-40,42,44-56H2,1-6H3,(H,119,134)(H,120,135)(H,121,136)(H,122,137)(H,123,139)/b43-41+/t61-,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-/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](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7NC(=O)C)[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](O)[C@H]9O)[C@H]8O)[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
181
Rings
11
Aromatic Rings
0
Rotatable Bonds
77
Van der Waals Molecular Volume
2462.98
Topological Polar Surface Area
998.46
Hydrogen Bond Donors
36
Hydrogen Bond Acceptors
58
logP
9.85
Molar Refractivity
652.15
Admin
Created at
-
Updated at
26th Jul 2021