Structure Database (LMSD)
Systematic Name
Fucα1-2Galβ1-3GalNAcβ1-4(NeuGcα2-3)Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0601CN02
Formula
Exact Mass
Calculate m/z
1707.929487
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)
FNGDHECBQSRFTR-BZMVBXOISA-N
InChi (Click to copy)
InChI=1S/C79H141N3O36/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-53(93)81-45(46(90)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)42-107-74-65(103)63(101)67(51(39-86)111-74)113-76-66(104)71(118-79(78(105)106)35-47(91)55(82-54(94)41-88)70(117-79)58(96)48(92)36-83)68(52(40-87)112-76)114-73-56(80-44(4)89)69(60(98)50(38-85)109-73)115-77-72(62(100)59(97)49(37-84)110-77)116-75-64(102)61(99)57(95)43(3)108-75/h31,33,43,45-52,55-77,83-88,90-92,95-104H,5-30,32,34-42H2,1-4H3,(H,80,89)(H,81,93)(H,82,94)(H,105,106)/b33-31+/t43-,45+,46-,47+,48-,49-,50-,51-,52-,55-,56-,57-,58-,59+,60+,61-,62+,63-,64+,65-,66-,67-,68+,69-,70-,71-,72-,73+,74-,75-,76+,77+,79+/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]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(=O)C)[C@H](O[C@]3(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)CO)[C@@H](O)C3)C(O)=O)[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
118
Rings
6
Aromatic Rings
0
Rotatable Bonds
55
Van der Waals Molecular Volume
1637.34
Topological Polar Surface Area
632.15
Hydrogen Bond Donors
23
Hydrogen Bond Acceptors
36
logP
8.23
Molar Refractivity
431.31
Admin
Created at
-
Updated at
26th Jul 2021