Structure Database (LMSD)
Systematic Name
Galα1-3(Fucα1-2)Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0505CY04
Formula
Exact Mass
Calculate m/z
1765.012488
Sum Composition
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)
PHKSSXGNLZTGKI-UELTZRALSA-N
InChi (Click to copy)
InChI=1S/C84H152N2O36/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-56(94)86-49(50(93)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)45-109-79-70(107)66(103)72(54(43-90)116-79)117-83-71(108)75(61(98)52(41-88)113-83)120-78-57(85-48(5)92)74(119-80-67(104)63(100)58(95)46(3)110-80)73(55(44-91)115-78)118-84-77(122-81-68(105)64(101)59(96)47(4)111-81)76(62(99)53(42-89)114-84)121-82-69(106)65(102)60(97)51(40-87)112-82/h36,38,46-47,49-55,57-84,87-91,93,95-108H,6-35,37,39-45H2,1-5H3,(H,85,92)(H,86,94)/b38-36+/t46-,47-,49+,50-,51-,52-,53-,54-,55-,57-,58-,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+/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](O)[C@H]5O)[C@H]4O[C@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O[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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
122
Rings
7
Aromatic Rings
0
Rotatable Bonds
56
Van der Waals Molecular Volume
1705.76
Topological Polar Surface Area
606.51
Hydrogen Bond Donors
22
Hydrogen Bond Acceptors
36
logP
11.18
Molar Refractivity
452.35
Admin
Created at
-
Updated at
26th Jul 2021