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
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)
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
26th Jul 2021