Structure Database (LMSD)
Systematic Name
Galβ1-4(Fucα1-3)GlcNAcβ1-3Galα1-3Galβ1-4Glcβ-Cer(d18:1/24:0)
Synonyms
LM ID
LMSP0506AW05
Formula
Exact Mass
Calculate m/z
1646.985878
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
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
RMZYGJBKDZMZJK-FTMDDDCWSA-N
InChi (Click to copy)
InChI=1S/C80H146N2O32/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-56(90)82-49(50(89)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)46-103-76-67(100)64(97)70(54(44-86)109-76)110-79-69(102)74(61(94)53(43-85)106-79)114-80-68(101)73(60(93)52(42-84)107-80)113-75-57(81-48(4)88)72(112-77-65(98)62(95)58(91)47(3)104-77)71(55(45-87)108-75)111-78-66(99)63(96)59(92)51(41-83)105-78/h37,39,47,49-55,57-80,83-87,89,91-102H,5-36,38,40-46H2,1-4H3,(H,81,88)(H,82,90)/b39-37+/t47-,49+,50-,51-,52-,53-,54-,55-,57-,58-,59+,60+,61+,62-,63+,64-,65+,66-,67-,68-,69-,70-,71-,72-,73+,74+,75+,76-,77-,78+,79+,80-/m1/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](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O[C@H]5O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(=O)C)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
114
Rings
6
Aromatic Rings
0
Rotatable Bonds
56
Van der Waals Molecular Volume
1613.76
Topological Polar Surface Area
545.52
Hydrogen Bond Donors
20
Hydrogen Bond Acceptors
32
logP
11.67
Molar Refractivity
427.80
Admin
Created at
-
Updated at
26th Jul 2021