Structure Database (LMSD)
Systematic Name
Fucα1-2Galβ1-3GlcNAcβ1-3Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0504AN02
Formula
Exact Mass
Calculate m/z
1765.971352
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)
SQHDGWZQCPPWCQ-RPNHQCSBSA-N
InChi (Click to copy)
InChI=1S/C82H147N3O37/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-54(95)85-46(47(94)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)42-109-78-67(106)65(104)70(53(41-91)116-78)117-80-68(107)73(61(100)51(39-89)113-80)120-76-55(83-44(4)92)71(59(98)49(37-87)111-76)118-81-69(108)74(62(101)52(40-90)114-81)121-77-56(84-45(5)93)72(60(99)50(38-88)112-77)119-82-75(64(103)58(97)48(36-86)115-82)122-79-66(105)63(102)57(96)43(3)110-79/h32,34,43,46-53,55-82,86-91,94,96-108H,6-31,33,35-42H2,1-5H3,(H,83,92)(H,84,93)(H,85,95)/b34-32+/t43-,46+,47-,48-,49-,50-,51-,52-,53-,55-,56-,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+/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]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]5NC(=O)C)[C@H]4O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
122
Rings
7
Aromatic Rings
0
Rotatable Bonds
54
Van der Waals Molecular Volume
1688.31
Topological Polar Surface Area
635.61
Hydrogen Bond Donors
23
Hydrogen Bond Acceptors
37
logP
9.02
Molar Refractivity
447.38
Admin
Created at
-
Updated at
26th Jul 2021