Structure Database (LMSD)
Systematic Name
KDNα2-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0601GE02
Formula
Exact Mass
Calculate m/z
1504.850113
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)
GRPQNBGRIRMIML-HNODVNBHSA-N
InChi (Click to copy)
InChI=1S/C71H128N2O31/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-50(83)73-42(43(80)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)40-95-67-58(90)57(89)62(49(39-78)99-67)101-68-59(91)63(54(86)46(36-75)96-68)102-66-51(72-41(3)79)56(88)61(48(38-77)98-66)100-69-60(92)65(55(87)47(37-76)97-69)104-71(70(93)94)34-44(81)52(84)64(103-71)53(85)45(82)35-74/h30,32,42-49,51-69,74-78,80-82,84-92H,4-29,31,33-40H2,1-3H3,(H,72,79)(H,73,83)(H,93,94)/b32-30+/t42-,43+,44-,45+,46+,47+,48+,49+,51+,52+,53+,54-,55-,56+,57+,58+,59+,60+,61+,62+,63-,64+,65-,66-,67+,68-,69-,71-/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]4O[C@H](CO)[C@H](O)[C@H](O[C@]5(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](O)[C@@H](O)C5)C(O)=O)[C@H]4O)[C@H](O)[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
104
Rings
5
Aromatic Rings
0
Rotatable Bonds
51
Van der Waals Molecular Volume
1458.99
Topological Polar Surface Area
542.06
Hydrogen Bond Donors
20
Hydrogen Bond Acceptors
31
logP
8.54
Molar Refractivity
384.03
Admin
Created at
-
Updated at
26th Jul 2021