Structure Database (LMSD)
Systematic Name
GlcNAcβ1-3Galα1-3Galβ1-4Glcβ-Cer(d18:1/24:0)
Synonyms
LM ID
LMSP0506AT05
Formula
Exact Mass
Calculate m/z
1338.875143
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)
YVMIKTOHQQXDMG-LSENDDMFSA-N
InChi (Click to copy)
InChI=1S/C68H126N2O23/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-52(77)70-46(47(76)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)44-86-66-59(83)58(82)62(51(43-74)90-66)91-67-61(85)64(56(80)50(42-73)88-67)93-68-60(84)63(55(79)49(41-72)89-68)92-65-53(69-45(3)75)57(81)54(78)48(40-71)87-65/h36,38,46-51,53-68,71-74,76,78-85H,4-35,37,39-44H2,1-3H3,(H,69,75)(H,70,77)/b38-36+/t46-,47+,48+,49+,50+,51+,53+,54+,55-,56-,57+,58+,59+,60+,61+,62+,63-,64-,65-,66+,67-,68+/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]4NC(=O)C)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
93
Rings
4
Aromatic Rings
0
Rotatable Bonds
51
Van der Waals Molecular Volume
1351.77
Topological Polar Surface Area
403.31
Hydrogen Bond Donors
15
Hydrogen Bond Acceptors
23
logP
11.85
Molar Refractivity
358.33
Admin
Created at
-
Updated at
26th Jul 2021