Structure Database (LMSD)
Systematic Name
Galα1-3Galα1-3Galα1-3Galα1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0502AW03
Formula
Exact Mass
Calculate m/z
1727.944469
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)
CEDSDHDMUUAROA-GUWXSHHGSA-N
InChi (Click to copy)
InChI=1S/C80H145NO38/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-52(90)81-43(44(89)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2)42-106-74-62(100)59(97)68(50(40-87)112-74)114-76-63(101)60(98)69(51(41-88)113-76)115-77-64(102)71(55(93)46(36-83)108-77)117-79-66(104)73(57(95)48(38-85)110-79)119-80-67(105)72(56(94)49(39-86)111-80)118-78-65(103)70(54(92)47(37-84)109-78)116-75-61(99)58(96)53(91)45(35-82)107-75/h31,33,43-51,53-80,82-89,91-105H,3-30,32,34-42H2,1-2H3,(H,81,90)/b33-31+/t43-,44+,45+,46+,47+,48+,49+,50+,51+,53-,54-,55-,56-,57-,58-,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+,69-,70-,71-,72-,73-,74+,75+,76-,77+,78+,79+,80+/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@H]5O[C@H](CO)[C@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@H]5O)[C@H]4O)[C@H]3O)[C@H](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
119
Rings
7
Aromatic Rings
0
Rotatable Bonds
55
Van der Waals Molecular Volume
1645.78
Topological Polar Surface Area
638.10
Hydrogen Bond Donors
24
Hydrogen Bond Acceptors
38
logP
8.77
Molar Refractivity
435.32
Admin
Created at
-
Updated at
26th Jul 2021