Structure Database (LMSD)
Systematic Name
Fucα1-3GlcNAcβ1-3Galα1-3Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0506AV02
Formula
Exact Mass
Calculate m/z
1400.839153
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
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
ZWFJRXAEMQQLEF-WJUDJQPMSA-N
InChi (Click to copy)
InChI=1S/C68H124N2O27/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-48(77)70-42(43(76)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)39-88-65-57(85)55(83)60(47(38-74)93-65)94-67-59(87)63(53(81)46(37-73)91-67)97-68-58(86)62(52(80)45(36-72)92-68)96-64-49(69-41(4)75)61(51(79)44(35-71)90-64)95-66-56(84)54(82)50(78)40(3)89-66/h31,33,40,42-47,49-68,71-74,76,78-87H,5-30,32,34-39H2,1-4H3,(H,69,75)(H,70,77)/b33-31+/t40-,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-/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](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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
97
Rings
5
Aromatic Rings
0
Rotatable Bonds
47
Van der Waals Molecular Volume
1374.57
Topological Polar Surface Area
464.30
Hydrogen Bond Donors
17
Hydrogen Bond Acceptors
27
logP
9.79
Molar Refractivity
364.41
Admin
Created at
-
Updated at
26th Jul 2021