Structure Database (LMSD)
Systematic Name
GalNAcβ1-3Galβ1-3GalNAcβ1-4(NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))
Synonyms
LM ID
LMSP0601CO07
Formula
Exact Mass
Calculate m/z
1831.034286
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)
KLZQZBFEOQAYJY-MLTFZUTLSA-N
InChi (Click to copy)
InChI=1S/C87H154N4O36/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-62(104)91-53(54(101)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)49-116-83-72(111)71(110)75(60(47-96)120-83)122-85-74(113)80(127-87(86(114)115)42-55(102)63(88-50(3)98)78(126-87)66(105)56(103)43-92)76(61(48-97)121-85)123-82-65(90-52(5)100)77(68(107)58(45-94)118-82)124-84-73(112)79(69(108)59(46-95)119-84)125-81-64(89-51(4)99)70(109)67(106)57(44-93)117-81/h20-21,38,40,53-61,63-85,92-97,101-103,105-113H,6-19,22-37,39,41-49H2,1-5H3,(H,88,98)(H,89,99)(H,90,100)(H,91,104)(H,114,115)/b21-20-,40-38+/t53-,54+,55-,56+,57+,58+,59+,60+,61+,63+,64+,65+,66+,67-,68-,69-,70+,71+,72+,73+,74+,75+,76-,77+,78+,79-,80+,81-,82-,83+,84-,85-,87-/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(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
127
Rings
6
Aromatic Rings
0
Rotatable Bonds
61
Van der Waals Molecular Volume
1781.46
Topological Polar Surface Area
641.02
Hydrogen Bond Donors
23
Hydrogen Bond Acceptors
36
logP
10.49
Molar Refractivity
470.52
Admin
Created at
-
Updated at
26th Jul 2021