Structure Database (LMSD)
Systematic Name
GalNAcα1-3(Fucα1-2)Galβ1-3GlcNAcβ1-3(GalNAcα1-3Galβ1-3GlcNAcβ1-6)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0504BN03
Formula
Exact Mass
Calculate m/z
2565.293599
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)
XJZFQIZPKCLANO-MCITXYMNSA-N
InChi (Click to copy)
InChI=1S/C114H200N6O57/c1-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-70(136)120-58(59(135)39-37-35-33-31-29-27-22-20-18-16-14-12-10-2)50-156-109-91(152)89(150)95(68(49-129)167-109)169-111-92(153)100(83(144)65(46-126)164-111)174-107-74(118-56(7)133)97(80(141)63(44-124)162-107)171-113-94(155)101(85(146)69(168-113)51-157-104-73(117-55(6)132)96(79(140)62(43-123)159-104)170-112-93(154)99(82(143)66(47-127)165-112)173-105-71(115-53(4)130)86(147)77(138)60(41-121)160-105)175-108-75(119-57(8)134)98(81(142)64(45-125)163-108)172-114-103(177-110-90(151)88(149)76(137)52(3)158-110)102(84(145)67(48-128)166-114)176-106-72(116-54(5)131)87(148)78(139)61(42-122)161-106/h37,39,52,58-69,71-114,121-129,135,137-155H,9-36,38,40-51H2,1-8H3,(H,115,130)(H,116,131)(H,117,132)(H,118,133)(H,119,134)(H,120,136)/b39-37+/t52-,58+,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,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-,111+,112+,113+,114+/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]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7NC(=O)C)[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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
177
Rings
11
Aromatic Rings
0
Rotatable Bonds
71
Van der Waals Molecular Volume
2393.35
Topological Polar Surface Area
987.10
Hydrogen Bond Donors
35
Hydrogen Bond Acceptors
57
logP
8.39
Molar Refractivity
634.14
Admin
Created at
-
Updated at
26th Jul 2021