Structure Database (LMSD)
Systematic Name
GalNAcα1-3Galβ1-3GlcNAcβ1-3(GalNAcα1-3Galβ1-3GlcNAcβ1-6)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0504BK04
Formula
Exact Mass
Calculate m/z
2447.266989
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)
TUPOHWWNLPGIIE-ZCRPLVNZSA-N
InChi (Click to copy)
InChI=1S/C110H194N6O53/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-70(132)116-58(59(131)40-38-36-34-32-30-28-21-19-17-15-13-11-9-2)51-150-106-88(145)87(144)93(68(50-125)160-106)162-107-89(146)99(83(140)65(47-122)157-107)168-104-75(115-57(7)130)96(80(137)64(46-121)155-104)165-110-92(149)100(169-105-74(114-56(6)129)95(79(136)63(45-120)156-105)164-109-91(148)98(82(139)67(49-124)159-109)167-103-72(112-54(4)127)86(143)77(134)61(43-118)154-103)84(141)69(161-110)52-151-101-73(113-55(5)128)94(78(135)62(44-119)152-101)163-108-90(147)97(81(138)66(48-123)158-108)166-102-71(111-53(3)126)85(142)76(133)60(42-117)153-102/h38,40,58-69,71-110,117-125,131,133-149H,8-37,39,41-52H2,1-7H3,(H,111,126)(H,112,127)(H,113,128)(H,114,129)(H,115,130)(H,116,132)/b40-38+/t58-,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-/m0/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]5NC(=O)C)[C@H]4O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
169
Rings
10
Aromatic Rings
0
Rotatable Bonds
71
Van der Waals Molecular Volume
2301.35
Topological Polar Surface Area
926.11
Hydrogen Bond Donors
33
Hydrogen Bond Acceptors
53
logP
8.89
Molar Refractivity
609.59
Admin
Created at
-
Updated at
26th Jul 2021