Structure Database (LMSD)
Common Name
Cytolipin R(d18:1/26:1(17Z))
Systematic Name
GalNAcβ1-3Galα1-3Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
Synonyms
LM ID
LMSP0506AR08
Formula
Exact Mass
Calculate m/z
1364.890793
Status
Active (generated by computational methods)
3D model of Cytolipin R(d18:1/26:1(17Z))
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)
HLCPCXOUIILVKN-CEGPBRRUSA-N
InChi (Click to copy)
InChI=1S/C70H128N2O23/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-54(79)72-48(49(78)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)46-88-68-61(85)60(84)64(53(45-76)92-68)93-69-63(87)66(58(82)52(44-75)90-69)95-70-62(86)65(57(81)51(43-74)91-70)94-67-55(71-47(3)77)59(83)56(80)50(42-73)89-67/h18-19,38,40,48-53,55-70,73-76,78,80-87H,4-17,20-37,39,41-46H2,1-3H3,(H,71,77)(H,72,79)/b19-18-,40-38+/t48-,49+,50+,51+,52+,53+,55+,56-,57-,58-,59+,60+,61+,62+,63+,64+,65-,66-,67-,68+,69-,70+/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](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(=O)C)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
95
Rings
4
Aromatic Rings
0
Rotatable Bonds
52
Van der Waals Molecular Volume
1383.73
Topological Polar Surface Area
403.31
Hydrogen Bond Donors
15
Hydrogen Bond Acceptors
23
logP
12.41
Molar Refractivity
367.47
Admin
Created at
-
Updated at
26th Jul 2021