Structure Database (LMSD)
Systematic Name
NeuGcα2-8NeuGcα2-3Galβ1-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0601AG04
Formula
Exact Mass
Calculate m/z
2087.077336
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)
YHDYCXFVQKRYPX-KTQXTMHDSA-N
InChi (Click to copy)
InChI=1S/C94H166N4O46/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-62(113)96-51(52(109)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)49-131-87-75(123)73(121)79(60(45-104)135-87)137-88-76(124)74(122)80(61(46-105)136-88)138-89-77(125)84(70(118)57(42-101)133-89)140-86-67(95-50(3)108)81(69(117)56(41-100)132-86)139-90-78(126)85(71(119)58(43-102)134-90)144-94(92(129)130)39-54(111)66(98-64(115)48-107)83(143-94)72(120)59(44-103)141-93(91(127)128)38-53(110)65(97-63(114)47-106)82(142-93)68(116)55(112)40-99/h34,36,51-61,65-90,99-107,109-112,116-126H,4-33,35,37-49H2,1-3H3,(H,95,108)(H,96,113)(H,97,114)(H,98,115)(H,127,128)(H,129,130)/b36-34+/t51-,52+,53-,54-,55+,56+,57+,58+,59+,60+,61+,65+,66+,67+,68+,69-,70-,71-,72+,73+,74+,75+,76+,77+,78+,79+,80-,81+,82+,83+,84-,85-,86-,87+,88-,89+,90-,93+,94-/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@]6(O[C@@]([H])([C@H](O)[C@H](O[C@]7(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)CO)[C@@H](O)C7)C(O)=O)CO)[C@H](NC(=O)CO)[C@@H](O)C6)C(O)=O)[C@H]5O)[C@H]4NC(=O)C)[C@H]3O)[C@H](O)[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
144
Rings
7
Aromatic Rings
0
Rotatable Bonds
68
Van der Waals Molecular Volume
1978.10
Topological Polar Surface Area
820.23
Hydrogen Bond Donors
30
Hydrogen Bond Acceptors
50
logP
7.48
Molar Refractivity
518.58
Admin
Created at
-
Updated at
24th Aug 2021