Structure Database (LMSD)
Systematic Name
Galα1-3(NeuAcα2-3(GalNAcβ1-4)Galβ1-4GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0601GR03
Formula
Exact Mass
Calculate m/z
1939.040161
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)
KUCKXCJUWAHHOX-PZYAFYTMSA-N
InChi (Click to copy)
InChI=1S/C89H158N4O41/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-60(106)93-50(51(103)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)45-121-84-73(116)71(114)77(57(43-98)126-84)130-86-74(117)80(132-85-72(115)70(113)66(109)55(41-96)124-85)67(110)59(128-86)46-122-82-63(92-49(5)102)69(112)76(56(42-97)125-82)129-87-75(118)81(78(58(44-99)127-87)131-83-62(91-48(4)101)68(111)65(108)54(40-95)123-83)134-89(88(119)120)38-52(104)61(90-47(3)100)79(133-89)64(107)53(105)39-94/h34,36,50-59,61-87,94-99,103-105,107-118H,6-33,35,37-46H2,1-5H3,(H,90,100)(H,91,101)(H,92,102)(H,93,106)(H,119,120)/b36-34+/t50-,51+,52-,53+,54+,55+,56+,57+,58+,59+,61+,62+,63+,64+,65-,66-,67-,68+,69+,70-,71+,72+,73+,74+,75+,76+,77+,78-,79+,80-,81+,82+,83-,84+,85+,86-,87-,89-/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]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(=O)C)[C@H](O[C@]5(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C5)C(O)=O)[C@H]4O)[C@H](O)[C@H]3NC(=O)C)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[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
134
Rings
7
Aromatic Rings
0
Rotatable Bonds
61
Van der Waals Molecular Volume
1850.29
Topological Polar Surface Area
722.24
Hydrogen Bond Donors
26
Hydrogen Bond Acceptors
41
logP
8.69
Molar Refractivity
487.83
Admin
Created at
-
Updated at
26th Jul 2021