Structure Database (LMSD)
Systematic Name
Galα1-3Galα1-3Galα1-3Galα1-3Galα1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))
Synonyms
LM ID
LMSP0502AY07
Formula
Exact Mass
Calculate m/z
1944.044244
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)
YDCNLLUHOVCGAO-FRPXSIANSA-N
InChi (Click to copy)
InChI=1S/C90H161NO43/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-58(101)91-48(49(100)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)47-119-83-69(112)66(109)76(56(45-98)126-83)128-85-70(113)67(110)77(57(46-99)127-85)129-86-71(114)79(61(104)51(40-93)121-86)131-88-73(116)81(63(106)53(42-95)123-88)133-90-75(118)82(64(107)55(44-97)125-90)134-89-74(117)80(62(105)54(43-96)124-89)132-87-72(115)78(60(103)52(41-94)122-87)130-84-68(111)65(108)59(102)50(39-92)120-84/h17-18,35,37,48-57,59-90,92-100,102-118H,3-16,19-34,36,38-47H2,1-2H3,(H,91,101)/b18-17-,37-35+/t48-,49+,50+,51+,52+,53+,54+,55+,56+,57+,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+,87+,88+,89+,90+/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(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
134
Rings
8
Aromatic Rings
0
Rotatable Bonds
61
Van der Waals Molecular Volume
1847.73
Topological Polar Surface Area
719.32
Hydrogen Bond Donors
27
Hydrogen Bond Acceptors
43
logP
9.64
Molar Refractivity
489.38
Admin
Created at
-
Updated at
26th Jul 2021