Structure Database (LMSD)
Common Name
dimeric Lex(d18:1/16:0)
Systematic Name
Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms
LM ID
LMSP0505BC01
Formula
Exact Mass
Calculate m/z
2249.130161
Sum Composition
Status
Active (generated by computational methods)
3D model of dimeric Lex(d18:1/16:0)
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)
IGFZECSWTVHEGQ-KNTZOJJLSA-N
InChi (Click to copy)
InChI=1S/C100H176N4O51/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-51(116)50(104-60(117)35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)44-136-94-78(132)74(128)83(57(41-110)146-94)148-99-79(133)88(67(121)53(37-106)141-99)153-91-61(101-47(5)113)70(124)82(56(40-109)143-91)147-98-80(134)89(68(122)54(38-107)140-98)154-93-63(103-49(7)115)87(152-96-76(130)72(126)65(119)46(4)138-96)85(59(43-112)145-93)150-100-81(135)90(69(123)55(39-108)142-100)155-92-62(102-48(6)114)86(151-95-75(129)71(125)64(118)45(3)137-95)84(58(42-111)144-92)149-97-77(131)73(127)66(120)52(36-105)139-97/h32,34,45-46,50-59,61-100,105-112,116,118-135H,8-31,33,35-44H2,1-7H3,(H,101,113)(H,102,114)(H,103,115)(H,104,117)/b34-32+/t45-,46-,50+,51-,52-,53-,54-,55-,56-,57-,58-,59-,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-,87-,88+,89+,90+,91+,92+,93+,94-,95-,96-,97+,98+,99+,100+/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](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O)[C@H](O[C@H]8O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]8O)[C@H]7NC(=O)C)[C@H]6O)[C@H](O[C@H]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]5NC(=O)C)[C@H]4O)[C@H](O)[C@H]3NC(=O)C)[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
155
Rings
10
Aromatic Rings
0
Rotatable Bonds
61
Van der Waals Molecular Volume
2094.05
Topological Polar Surface Area
867.91
Hydrogen Bond Donors
31
Hydrogen Bond Acceptors
51
logP
7.75
Molar Refractivity
554.89
Admin
Created at
-
Updated at
26th Jul 2021