Structure Database (LMSD)
Common Name
Bleb(d18:1/24:1(15Z))
Systematic Name
Galα1-3(Fucα1-2)Galβ1-3(Fucα1-4)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))
Synonyms
LM ID
LMSP0504AG07
Formula
Exact Mass
Calculate m/z
1791.028138
Sum Composition
Status
Active (generated by computational methods)
3D model of Bleb(d18:1/24:1(15Z))
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)
HXGQGPOKHJOHKN-PEKWGDTQSA-N
InChi (Click to copy)
InChI=1S/C86H154N2O36/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-58(96)88-51(52(95)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)47-111-81-72(109)68(105)74(56(45-92)118-81)119-85-73(110)77(63(100)54(43-90)115-85)122-80-59(87-50(5)94)76(75(57(46-93)117-80)120-82-69(106)65(102)60(97)48(3)112-82)121-86-79(124-83-70(107)66(103)61(98)49(4)113-83)78(64(101)55(44-91)116-86)123-84-71(108)67(104)62(99)53(42-89)114-84/h20-21,38,40,48-49,51-57,59-86,89-93,95,97-110H,6-19,22-37,39,41-47H2,1-5H3,(H,87,94)(H,88,96)/b21-20-,40-38+/t48-,49-,51+,52-,53-,54-,55-,56-,57-,59-,60-,61-,62+,63+,64+,65-,66-,67+,68-,69+,70+,71-,72-,73-,74-,75-,76-,77+,78+,79-,80+,81-,82-,83-,84-,85+,86+/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]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[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]5O)[C@H]4O[C@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
124
Rings
7
Aromatic Rings
0
Rotatable Bonds
57
Van der Waals Molecular Volume
1737.72
Topological Polar Surface Area
606.51
Hydrogen Bond Donors
22
Hydrogen Bond Acceptors
36
logP
11.73
Molar Refractivity
461.49
Admin
Created at
-
Updated at
26th Jul 2021