Structure Database (LMSD)
Systematic Name
Fucα1-2Galβ1-4GlcNAcβ1-3(Fucα1-2(Galα1-3)Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0505EC03
Formula
Exact Mass
Calculate m/z
2467.245586
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)
GZEVVUHWOVIHHJ-PAZPLXAHSA-N
InChi (Click to copy)
InChI=1S/C110H194N4O56/c1-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-66(127)114-55(56(126)38-36-34-32-30-28-26-21-19-17-15-13-11-9-2)48-149-103-88(146)84(142)94(64(47-122)160-103)163-107-89(147)95(74(132)59(42-117)154-107)166-101-68(112-53(6)124)78(136)91(62(45-120)158-101)162-108-90(148)96(167-102-69(113-54(7)125)79(137)93(63(46-121)159-102)164-109-98(83(141)73(131)58(41-116)155-109)169-104-85(143)80(138)70(128)50(3)151-104)76(134)65(161-108)49-150-100-67(111-52(5)123)77(135)92(61(44-119)157-100)165-110-99(170-105-86(144)81(139)71(129)51(4)152-105)97(75(133)60(43-118)156-110)168-106-87(145)82(140)72(130)57(40-115)153-106/h36,38,50-51,55-65,67-110,115-122,126,128-148H,8-35,37,39-49H2,1-7H3,(H,111,123)(H,112,124)(H,113,125)(H,114,127)/b38-36+/t50-,51-,55+,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,67-,68-,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+,109+,110+/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]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[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]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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
170
Rings
11
Aromatic Rings
0
Rotatable Bonds
68
Van der Waals Molecular Volume
2298.64
Topological Polar Surface Area
949.13
Hydrogen Bond Donors
34
Hydrogen Bond Acceptors
56
logP
8.85
Molar Refractivity
609.04
Admin
Created at
-
Updated at
26th Jul 2021