Structure Database (LMSD)
Systematic Name
Galα1-3(Fucα1-2)Galβ1-3GalNAcβ1-3Galα1-3Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms
LM ID
LMSP0506BC01
Formula
Exact Mass
Calculate m/z
1696.913503
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)
ZEBKXDQSXOGUGU-BLHRXLKSSA-N
InChi (Click to copy)
InChI=1S/C78H140N2O37/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-43(88)42(80-50(89)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)39-104-73-63(101)60(98)66(49(38-86)111-73)112-76-65(103)69(56(94)47(36-84)108-76)115-77-64(102)68(55(93)46(35-83)109-77)114-72-51(79-41(4)87)67(54(92)45(34-82)106-72)113-78-71(117-74-61(99)58(96)52(90)40(3)105-74)70(57(95)48(37-85)110-78)116-75-62(100)59(97)53(91)44(33-81)107-75/h29,31,40,42-49,51-78,81-86,88,90-103H,5-28,30,32-39H2,1-4H3,(H,79,87)(H,80,89)/b31-29+/t40-,42+,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-,75-,76+,77-,78+/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(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
117
Rings
7
Aromatic Rings
0
Rotatable Bonds
51
Van der Waals Molecular Volume
1610.75
Topological Polar Surface Area
626.74
Hydrogen Bond Donors
23
Hydrogen Bond Acceptors
37
logP
8.09
Molar Refractivity
426.55
Admin
Created at
-
Updated at
26th Jul 2021