Structure Database (LMSD)
Systematic Name
Galα1-3(Fucα1-2)Galβ1-3GalNAcβ1-3Galα1-3Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))
Synonyms
LM ID
LMSP0506BC07
Formula
Exact Mass
Calculate m/z
1807.023053
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)
YFALLONIHIWZAF-JMIMBOERSA-N
InChi (Click to copy)
InChI=1S/C86H154N2O37/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-58(97)88-50(51(96)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)47-112-81-71(109)68(106)74(57(46-94)119-81)120-84-73(111)77(64(102)55(44-92)116-84)123-85-72(110)76(63(101)54(43-91)117-85)122-80-59(87-49(4)95)75(62(100)53(42-90)114-80)121-86-79(125-82-69(107)66(104)60(98)48(3)113-82)78(65(103)56(45-93)118-86)124-83-70(108)67(105)61(99)52(41-89)115-83/h19-20,37,39,48,50-57,59-86,89-94,96,98-111H,5-18,21-36,38,40-47H2,1-4H3,(H,87,95)(H,88,97)/b20-19-,39-37+/t48-,50+,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](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]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(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
125
Rings
7
Aromatic Rings
0
Rotatable Bonds
58
Van der Waals Molecular Volume
1746.51
Topological Polar Surface Area
626.74
Hydrogen Bond Donors
23
Hydrogen Bond Acceptors
37
logP
10.99
Molar Refractivity
463.39
Admin
Created at
-
Updated at
26th Jul 2021