Structure Database (LMSD)
Systematic Name
Galα1-3Galα1-3Galβ1-4Glcβ-Cer(d18:1/26:0)
Synonyms
LM ID
LMSP0506BD06
Formula
Exact Mass
Calculate m/z
1325.879894
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)
MWKTUQMDEAQTFZ-NZYXQYSYSA-N
InChi (Click to copy)
InChI=1S/C68H127NO23/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-52(75)69-46(47(74)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)45-85-65-59(82)57(80)62(51(44-73)89-65)90-67-60(83)64(55(78)49(42-71)87-67)92-68-61(84)63(54(77)50(43-72)88-68)91-66-58(81)56(79)53(76)48(41-70)86-66/h37,39,46-51,53-68,70-74,76-84H,3-36,38,40-45H2,1-2H3,(H,69,75)/b39-37+/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]4O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
92
Rings
4
Aromatic Rings
0
Rotatable Bonds
52
Van der Waals Molecular Volume
1343.41
Topological Polar Surface Area
394.44
Hydrogen Bond Donors
15
Hydrogen Bond Acceptors
24
logP
12.49
Molar Refractivity
355.97
Admin
Created at
-
Updated at
24th Jan 2023