Structure Database (LMSD)
Systematic Name
Fucα1-2Galβ1-3GlcNAcβ1-3(Fucα1-2Galβ1-3GlcNAcβ1-6)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:0)
Synonyms
LM ID
LMSP0504AZ05
Formula
Exact Mass
Calculate m/z
2361.255361
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)
DJFWHCCJWVFTQQ-VDMOYXFRSA-N
InChi (Click to copy)
InChI=1S/C108H192N4O51/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-68(124)112-58(59(123)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)51-144-102-88(141)85(138)91(66(50-119)154-102)156-105-89(142)95(79(132)65(49-118)151-105)160-100-70(110-56(6)121)93(77(130)63(47-116)149-100)157-106-90(143)96(161-101-71(111-57(7)122)94(78(131)64(48-117)150-101)159-108-98(84(137)75(128)61(45-114)153-108)163-104-87(140)82(135)73(126)54(4)147-104)80(133)67(155-106)52-145-99-69(109-55(5)120)92(76(129)62(46-115)148-99)158-107-97(83(136)74(127)60(44-113)152-107)162-103-86(139)81(134)72(125)53(3)146-103/h40,42,53-54,58-67,69-108,113-119,123,125-143H,8-39,41,43-52H2,1-7H3,(H,109,120)(H,110,121)(H,111,122)(H,112,124)/b42-40+/t53-,54-,58+,59-,60-,61-,62-,63-,64-,65-,66-,67-,69-,70-,71-,72-,73-,74+,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+/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]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(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
163
Rings
10
Aromatic Rings
0
Rotatable Bonds
69
Van der Waals Molecular Volume
2232.45
Topological Polar Surface Area
867.91
Hydrogen Bond Donors
31
Hydrogen Bond Acceptors
51
logP
10.87
Molar Refractivity
591.83
Admin
Created at
-
Updated at
26th Jul 2021