Structure Database (LMSD)
Systematic Name
GalNAcβ1-3Galβ1-3GalNAcβ1-4(NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0601CO03
Formula
Exact Mass
Calculate m/z
1776.987336
Sum Composition
Status
Computationally Generated
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
Biological Context
String Representations
InChiKey (Click to copy)
JBDMXJUDMIAMJB-YMTWDKPKSA-N
InChi (Click to copy)
InChI=1S/C83H148N4O36/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-58(100)87-49(50(97)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)45-112-79-68(107)67(106)71(56(43-92)116-79)118-81-70(109)76(123-83(82(110)111)38-51(98)59(84-46(3)94)74(122-83)62(101)52(99)39-88)72(57(44-93)117-81)119-78-61(86-48(5)96)73(64(103)54(41-90)114-78)120-80-69(108)75(65(104)55(42-91)115-80)121-77-60(85-47(4)95)66(105)63(102)53(40-89)113-77/h34,36,49-57,59-81,88-93,97-99,101-109H,6-33,35,37-45H2,1-5H3,(H,84,94)(H,85,95)(H,86,96)(H,87,100)(H,110,111)/b36-34+/t49-,50+,51-,52+,53+,54+,55+,56+,57+,59+,60+,61+,62+,63-,64-,65-,66+,67+,68+,69+,70+,71+,72-,73+,74+,75-,76+,77-,78-,79+,80-,81-,83-/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]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(=O)C)[C@H]4O)[C@H]3NC(=O)C)[C@H](O[C@]3(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C3)C(O)=O)[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
123
Rings
6
Aromatic Rings
0
Rotatable Bonds
58
Van der Waals Molecular Volume
1714.90
Topological Polar Surface Area
641.02
Hydrogen Bond Donors
23
Hydrogen Bond Acceptors
36
logP
9.15
Molar Refractivity
452.14
Admin
Created at
-
Updated at
21st Jul 2021