Structure Database (LMSD)
Systematic Name
GalNAcα1-3(Fucα1-2)Galβ1-3GlcNAcβ1-3(Fucα1-2Galβ1-3GlcNAcβ1-6)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))
Synonyms
LM ID
LMSP0504BM07
Formula
Exact Mass
Calculate m/z
2562.319085
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)
CVFMEAPFGQDULG-ZQFPZOANSA-N
InChi (Click to copy)
InChI=1S/C116H203N5O56/c1-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-72(135)121-61(62(134)43-41-39-37-35-33-31-22-20-18-16-14-12-10-2)53-156-110-94(153)91(150)97(70(52-129)167-110)169-113-95(154)101(84(143)68(50-127)164-113)173-108-75(119-59(7)132)99(82(141)66(48-125)162-108)170-114-96(155)102(86(145)71(168-114)54-157-106-74(118-58(6)131)98(81(140)65(47-124)160-106)171-115-104(90(149)80(139)64(46-123)165-115)176-111-92(151)88(147)77(136)55(3)158-111)174-109-76(120-60(8)133)100(83(142)67(49-126)163-109)172-116-105(177-112-93(152)89(148)78(137)56(4)159-112)103(85(144)69(51-128)166-116)175-107-73(117-57(5)130)87(146)79(138)63(45-122)161-107/h23-24,41,43,55-56,61-71,73-116,122-129,134,136-155H,9-22,25-40,42,44-54H2,1-8H3,(H,117,130)(H,118,131)(H,119,132)(H,120,133)(H,121,135)/b24-23-,43-41+/t55-,56-,61+,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,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-,111-,112-,113+,114+,115+,116+/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(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
177
Rings
11
Aromatic Rings
0
Rotatable Bonds
72
Van der Waals Molecular Volume
2408.16
Topological Polar Surface Area
958.00
Hydrogen Bond Donors
34
Hydrogen Bond Acceptors
56
logP
10.33
Molar Refractivity
639.01
Admin
Created at
-
Updated at
26th Jul 2021