Structure Database (LMSD)
Systematic Name
Galα1-3Galα1-3Galα1-3Galα1-3Galα1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0502AY03
Formula
Exact Mass
Calculate m/z
1889.997294
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)
DGWXLEHRYJENSG-PNJVMFPLSA-N
InChi (Click to copy)
InChI=1S/C86H155NO43/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-54(97)87-44(45(96)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2)43-115-79-65(108)62(105)72(52(41-94)122-79)124-81-66(109)63(106)73(53(42-95)123-81)125-82-67(110)75(57(100)47(36-89)117-82)127-84-69(112)77(59(102)49(38-91)119-84)129-86-71(114)78(60(103)51(40-93)121-86)130-85-70(113)76(58(101)50(39-92)120-85)128-83-68(111)74(56(99)48(37-90)118-83)126-80-64(107)61(104)55(98)46(35-88)116-80/h31,33,44-53,55-86,88-96,98-114H,3-30,32,34-43H2,1-2H3,(H,87,97)/b33-31+/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]8O)[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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
130
Rings
8
Aromatic Rings
0
Rotatable Bonds
58
Van der Waals Molecular Volume
1781.17
Topological Polar Surface Area
719.32
Hydrogen Bond Donors
27
Hydrogen Bond Acceptors
43
logP
8.31
Molar Refractivity
471.00
Admin
Created at
-
Updated at
26th Jul 2021