Structure Database (LMSD)
Systematic Name
GalNAcβ1-3Galα1-3Galα1-3Galα1-3Galα1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0502AX02
Formula
Exact Mass
Calculate m/z
1902.992543
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)
OZICUWMJONJJHQ-CKOIAEAASA-N
InChi (Click to copy)
InChI=1S/C86H154N2O43/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-54(99)88-44(45(98)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)42-116-80-65(109)63(107)72(52(40-95)123-80)125-81-66(110)64(108)73(53(41-96)124-81)126-82-68(112)75(58(102)48(36-91)118-82)128-84-70(114)77(60(104)50(38-93)120-84)130-86-71(115)78(61(105)51(39-94)122-86)131-85-69(113)76(59(103)49(37-92)121-85)129-83-67(111)74(57(101)47(35-90)119-83)127-79-55(87-43(3)97)62(106)56(100)46(34-89)117-79/h30,32,44-53,55-86,89-96,98,100-115H,4-29,31,33-42H2,1-3H3,(H,87,97)(H,88,99)/b32-30+/t44-,45+,46+,47+,48+,49+,50+,51+,52+,53+,55+,56-,57-,58-,59-,60-,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+/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]6O[C@H](CO)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8NC(=O)C)[C@H]7O)[C@H]6O)[C@H]5O)[C@H]4O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
131
Rings
8
Aromatic Rings
0
Rotatable Bonds
57
Van der Waals Molecular Volume
1789.53
Topological Polar Surface Area
728.19
Hydrogen Bond Donors
27
Hydrogen Bond Acceptors
43
logP
7.67
Molar Refractivity
473.37
Admin
Created at
-
Updated at
26th Jul 2021