Structure Database (LMSD)
Systematic Name
Fucα1-2(GalNAcα1-3)Galβ1-4GlcNAcβ1-3(Fucα1-2Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))
Synonyms
LM ID
LMSP0505DX07
Formula
Exact Mass
Calculate m/z
2562.319085
Sum Composition
Status
Active (generated by computational methods)
No other lipid differing only in stereochemistry/bond geometry found
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)
VZCCAIZSQDXMCC-QCOHESGWSA-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)100(70(52-129)167-110)170-113-95(154)101(81(140)65(47-124)161-113)173-108-75(119-59(7)132)86(145)97(68(50-127)165-108)169-114-96(155)102(83(142)71(168-114)54-157-106-74(118-58(6)131)85(144)98(67(49-126)164-106)171-115-104(90(149)80(139)64(46-123)162-115)176-111-92(151)88(147)77(136)55(3)158-111)174-109-76(120-60(8)133)87(146)99(69(51-128)166-109)172-116-105(177-112-93(152)89(148)78(137)56(4)159-112)103(82(141)66(48-125)163-116)175-107-73(117-57(5)130)84(143)79(138)63(45-122)160-107/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]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(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
References
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