Structure Database (LMSD)
Systematic Name
Galα1-3Galβ1-3GalNAcβ1-3Galα1-3Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0506BA02
Formula
Exact Mass
Calculate m/z
1578.886893
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)
PXTDFWLDDQSLBB-HZGISUDSSA-N
InChi (Click to copy)
InChI=1S/C74H134N2O33/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-50(85)76-42(43(84)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)40-98-70-60(94)58(92)64(49(39-82)104-70)105-72-62(96)68(56(90)47(37-80)101-72)109-74-61(95)66(54(88)46(36-79)103-74)107-69-51(75-41(3)83)65(53(87)45(35-78)99-69)106-73-63(97)67(55(89)48(38-81)102-73)108-71-59(93)57(91)52(86)44(34-77)100-71/h30,32,42-49,51-74,77-82,84,86-97H,4-29,31,33-40H2,1-3H3,(H,75,83)(H,76,85)/b32-30+/t42-,43+,44+,45+,46+,47+,48+,49+,51+,52-,53-,54-,55-,56-,57-,58+,59+,60+,61+,62+,63+,64+,65+,66-,67-,68-,69-,70+,71+,72-,73-,74+/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]5O[C@H](CO)[C@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@H]4NC(=O)C)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
109
Rings
6
Aromatic Rings
0
Rotatable Bonds
51
Van der Waals Molecular Volume
1518.75
Topological Polar Surface Area
565.75
Hydrogen Bond Donors
21
Hydrogen Bond Acceptors
33
logP
8.59
Molar Refractivity
402.00
Admin
Created at
-
Updated at
26th Jul 2021