Structure Database (LMSD)
Systematic Name
GalNAcβ1-3Galα1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0502AP02
Formula
Exact Mass
Calculate m/z
1416.834068
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)
UCNJKGICGRCBBH-YBOTWTJZSA-N
InChi (Click to copy)
InChI=1S/C68H124N2O28/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-48(78)70-41(42(77)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)39-89-65-56(85)54(83)60(46(37-74)93-65)95-66-57(86)55(84)61(47(38-75)94-66)96-67-59(88)63(52(81)45(36-73)91-67)98-68-58(87)62(51(80)44(35-72)92-68)97-64-49(69-40(3)76)53(82)50(79)43(34-71)90-64/h30,32,41-47,49-68,71-75,77,79-88H,4-29,31,33-39H2,1-3H3,(H,69,76)(H,70,78)/b32-30+/t41-,42+,43+,44+,45+,46+,47+,49+,50-,51-,52-,53+,54+,55+,56+,57+,58+,59+,60+,61-,62-,63-,64-,65+,66-,67+,68+/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]5NC(=O)C)[C@H]4O)[C@H]3O)[C@H](O)[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
98
Rings
5
Aromatic Rings
0
Rotatable Bonds
48
Van der Waals Molecular Volume
1383.36
Topological Polar Surface Area
484.53
Hydrogen Bond Donors
18
Hydrogen Bond Acceptors
28
logP
9.05
Molar Refractivity
366.32
Admin
Created at
-
Updated at
26th Jul 2021