Structure Database (LMSD)
Systematic Name
Galβ1-4(NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0601DC03
Formula
Exact Mass
Calculate m/z
1370.828588
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)
CALXFDRGKPTWJK-WEEDDNHJSA-N
InChi (Click to copy)
InChI=1S/C67H122N2O26/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-50(78)69-43(44(75)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2)41-88-63-57(84)55(82)59(48(39-72)90-63)92-65-58(85)62(60(49(40-73)91-65)93-64-56(83)54(81)53(80)47(38-71)89-64)95-67(66(86)87)36-45(76)51(68-42(3)74)61(94-67)52(79)46(77)37-70/h32,34,43-49,51-65,70-73,75-77,79-85H,4-31,33,35-41H2,1-3H3,(H,68,74)(H,69,78)(H,86,87)/b34-32+/t43-,44+,45-,46+,47+,48+,49+,51+,52+,53-,54-,55+,56+,57+,58+,59+,60-,61+,62+,63+,64-,65-,67-/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]3O)[C@H](O[C@]3(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C3)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
95
Rings
4
Aromatic Rings
0
Rotatable Bonds
50
Van der Waals Molecular Volume
1358.20
Topological Polar Surface Area
460.84
Hydrogen Bond Donors
17
Hydrogen Bond Acceptors
26
logP
9.78
Molar Refractivity
357.58
Admin
Created at
-
Updated at
26th Jul 2021