Structure Database (LMSD)
Systematic Name
GalNAcα1-3(Fucα1-2)Galβ1-3GlcNAcβ1-3(Fucα1-2Galβ1-3GlcNAcβ1-6)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:0)
Synonyms
LM ID
LMSP0504BM06
Formula
Exact Mass
Calculate m/z
2592.366035
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
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
KOFJMJTYPVIBES-ZLPVVCLMSA-N
InChi (Click to copy)
InChI=1S/C118H209N5O56/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)99(72(54-131)169-112)171-115-97(156)103(86(145)70(52-129)166-115)175-110-77(121-61(7)134)101(84(143)68(50-127)164-110)172-116-98(157)104(88(147)73(170-116)56-159-108-76(120-60(6)133)100(83(142)67(49-126)162-108)173-117-106(92(151)82(141)66(48-125)167-117)178-113-94(153)90(149)79(138)57(3)160-113)176-111-78(122-62(8)135)102(85(144)69(51-128)165-111)174-118-107(179-114-95(154)91(150)80(139)58(4)161-114)105(87(146)71(53-130)168-118)177-109-75(119-59(5)132)89(148)81(140)65(47-124)163-109/h43,45,57-58,63-73,75-118,124-131,136,138-157H,9-42,44,46-56H2,1-8H3,(H,119,132)(H,120,133)(H,121,134)(H,122,135)(H,123,137)/b45-43+/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](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]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]6O[C@H](C)[C@@H](O)[C@@H](O)[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(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
179
Rings
11
Aromatic Rings
0
Rotatable Bonds
75
Van der Waals Molecular Volume
2445.40
Topological Polar Surface Area
958.00
Hydrogen Bond Donors
34
Hydrogen Bond Acceptors
56
logP
11.33
Molar Refractivity
648.34
Admin
Created at
-
Updated at
26th Jul 2021