Structure Database (LMSD)
Systematic Name
Galα1-3Galβ1-4GlcNAcβ1-3(Fucα1-2(Galα1-3)Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:0)
Synonyms
LM ID
LMSP0505ED06
Formula
Exact Mass
Calculate m/z
2567.334401
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)
NPISZFJJLQKMSZ-AOJYZKHCSA-N
InChi (Click to copy)
InChI=1S/C116H206N4O57/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-72(134)120-60(61(133)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)54-156-109-93(152)89(148)100(70(53-129)167-109)171-114-94(153)101(79(138)64(47-123)162-114)173-107-74(118-58(5)131)85(144)98(69(52-128)165-107)170-115-96(155)103(174-108-75(119-59(6)132)84(143)97(68(51-127)166-108)169-113-95(154)102(80(139)65(48-124)161-113)175-111-91(150)87(146)77(136)62(45-121)159-111)82(141)71(168-115)55-157-106-73(117-57(4)130)83(142)99(67(50-126)164-106)172-116-105(177-110-90(149)86(145)76(135)56(3)158-110)104(81(140)66(49-125)163-116)176-112-92(151)88(147)78(137)63(46-122)160-112/h41,43,56,60-71,73-116,121-129,133,135-155H,7-40,42,44-55H2,1-6H3,(H,117,130)(H,118,131)(H,119,132)(H,120,134)/b43-41+/t56-,60+,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]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]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[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(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
177
Rings
11
Aromatic Rings
0
Rotatable Bonds
75
Van der Waals Molecular Volume
2411.23
Topological Polar Surface Area
969.36
Hydrogen Bond Donors
35
Hydrogen Bond Acceptors
57
logP
10.45
Molar Refractivity
638.65
Admin
Created at
-
Updated at
26th Jul 2021