Structure Database (LMSD)
Systematic Name
Galα1-3Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:0)
Synonyms
LM ID
LMSP0505BV05
Formula
Exact Mass
Calculate m/z
2231.192366
Sum Composition
Status
Active (generated by computational methods)
No other lipid differing only in stereochemistry/bond geometry found
3D model of
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
PBWQLVVCJKTCPV-RGSVJYGDSA-N
InChi (Click to copy)
InChI=1S/C102H182N4O48/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-66(120)106-55(56(119)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)51-137-97-81(132)79(130)89(65(50-115)146-97)150-102-84(135)92(73(124)60(45-110)142-102)153-96-68(104-53(4)117)76(127)87(63(48-113)144-96)148-100-82(133)90(71(122)58(43-108)140-100)151-94-67(103-52(3)116)75(126)86(62(47-112)143-94)147-99-83(134)91(72(123)59(44-109)139-99)152-95-69(105-54(5)118)77(128)88(64(49-114)145-95)149-101-85(136)93(74(125)61(46-111)141-101)154-98-80(131)78(129)70(121)57(42-107)138-98/h38,40,55-65,67-102,107-115,119,121-136H,6-37,39,41-51H2,1-5H3,(H,103,116)(H,104,117)(H,105,118)(H,106,120)/b40-38+/t55-,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,67+,68+,69+,70-,71-,72-,73-,74-,75+,76+,77+,78-,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90-,91-,92-,93-,94-,95-,96-,97+,98+,99-,100-,101-,102-/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](O[C@@H]3O[C@H](CO)[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]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O[C@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9O)[C@H]8O)[C@H](O)[C@H]7NC(=O)C)[C@H]6O)[C@H](O)[C@H]5NC(=O)C)[C@H]4O)[C@H](O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
154
Rings
9
Aromatic Rings
0
Rotatable Bonds
68
Van der Waals Molecular Volume
2114.64
Topological Polar Surface Area
827.15
Hydrogen Bond Donors
30
Hydrogen Bond Acceptors
48
logP
9.84
Molar Refractivity
559.95
Admin
Created at
-
Updated at
26th Jul 2021