Structure Database (LMSD)
Systematic Name
Fucα1-2(GalNAcα1-3)Galβ1-4GlcNAcβ1-3(Fucα1-2Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
Synonyms
LM ID
LMSP0505DX08
Formula
Exact Mass
Calculate m/z
2590.350385
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)
PJPKOFNDXFLAJJ-IXROUVEBSA-N
InChi (Click to copy)
InChI=1S/C118H207N5O56/c1-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-46-74(137)123-63(64(136)45-43-41-39-37-35-33-22-20-18-16-14-12-10-2)55-158-112-96(155)93(152)102(72(54-131)169-112)172-115-97(156)103(83(142)67(49-126)163-115)175-110-77(121-61(7)134)88(147)99(70(52-129)167-110)171-116-98(157)104(85(144)73(170-116)56-159-108-76(120-60(6)133)87(146)100(69(51-128)166-108)173-117-106(92(151)82(141)66(48-125)164-117)178-113-94(153)90(149)79(138)57(3)160-113)176-111-78(122-62(8)135)89(148)101(71(53-130)168-111)174-118-107(179-114-95(154)91(150)80(139)58(4)161-114)105(84(143)68(50-127)165-118)177-109-75(119-59(5)132)86(145)81(140)65(47-124)162-109/h23-24,43,45,57-58,63-73,75-118,124-131,136,138-157H,9-22,25-42,44,46-56H2,1-8H3,(H,119,132)(H,120,133)(H,121,134)(H,122,135)(H,123,137)/b24-23-,45-43+/t57-,58-,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]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@H]6O[C@H](C)[C@@H](O)[C@@H](O)[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]6O[C@H](C)[C@@H](O)[C@@H](O)[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
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
179
Rings
11
Aromatic Rings
0
Rotatable Bonds
74
Van der Waals Molecular Volume
2442.76
Topological Polar Surface Area
958.00
Hydrogen Bond Donors
34
Hydrogen Bond Acceptors
56
logP
11.11
Molar Refractivity
648.25
Admin
Created at
-
Updated at
26th Jul 2021