Structure Database (LMSD)
Systematic Name
NeuAcα2-3Galβ1-3Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0601DV02
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)
UNYCPTAUMYLOPO-ZJEYCUGWSA-N
InChi (Click to copy)
InChI=1S/C79H141N3O36/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-54(94)82-45(46(91)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)42-107-74-63(101)62(100)67(53(41-88)112-74)113-75-64(102)70(59(97)50(38-85)109-75)115-73-56(81-44(4)90)68(58(96)49(37-84)108-73)114-76-65(103)71(60(98)51(39-86)110-76)116-77-66(104)72(61(99)52(40-87)111-77)118-79(78(105)106)35-47(92)55(80-43(3)89)69(117-79)57(95)48(93)36-83/h31,33,45-53,55-77,83-88,91-93,95-104H,5-30,32,34-42H2,1-4H3,(H,80,89)(H,81,90)(H,82,94)(H,105,106)/b33-31+/t45-,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-,79-/m0/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@]6(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C6)C(O)=O)[C@H]5O)[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
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