Structure Database (LMSD)
Systematic Name
KDNα2-3Galβ1-3GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0601DD04
Formula
Exact Mass
Calculate m/z
1560.912713
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)
YXKDKTZYDBIIBS-LWMKKNNSSA-N
InChi (Click to copy)
InChI=1S/C75H136N2O31/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-54(87)77-46(47(84)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)44-99-71-62(94)60(92)66(52(42-81)102-71)105-72-63(95)61(93)65(53(43-82)103-72)104-70-55(76-45(3)83)67(58(90)50(40-79)100-70)106-73-64(96)69(59(91)51(41-80)101-73)108-75(74(97)98)38-48(85)56(88)68(107-75)57(89)49(86)39-78/h34,36,46-53,55-73,78-82,84-86,88-96H,4-33,35,37-44H2,1-3H3,(H,76,83)(H,77,87)(H,97,98)/b36-34+/t46-,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-,75-/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]3O[C@H](CO)[C@H](O)[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]3NC(=O)C)[C@H](O)[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
108
Rings
5
Aromatic Rings
0
Rotatable Bonds
55
Van der Waals Molecular Volume
1528.19
Topological Polar Surface Area
542.06
Hydrogen Bond Donors
20
Hydrogen Bond Acceptors
31
logP
10.10
Molar Refractivity
402.50
Admin
Created at
-
Updated at
26th Jul 2021