Structure Database (LMSD)
Common Name
Cytolipin R(d18:1/16:0)
Systematic Name
GalNAcβ1-3Galα1-3Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms
LM ID
LMSP0506AR01
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1226.749943
Formula
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
DJPFSNIGMPPGIW-RFVYXJKGSA-N
InChi (Click to copy)
InChI=1S/C60H110N2O23/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-39(68)38(62-44(69)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)36-78-58-51(75)50(74)54(43(35-66)82-58)83-59-53(77)56(48(72)42(34-65)80-59)85-60-52(76)55(47(71)41(33-64)81-60)84-57-45(61-37(3)67)49(73)46(70)40(32-63)79-57/h28,30,38-43,45-60,63-66,68,70-77H,4-27,29,31-36H2,1-3H3,(H,61,67)(H,62,69)/b30-28+/t38-,39+,40+,41+,42+,43+,45+,46-,47-,48-,49+,50+,51+,52+,53+,54+,55-,56-,57-,58+,59-,60+/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(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
85
Rings
4
Aromatic Rings
0
Rotatable Bonds
43
Van der Waals Molecular Volume
1213.37
Topological Polar Surface Area
403.31
Hydrogen Bond Donors
15
Hydrogen Bond Acceptors
23
logP
8.73
Molar Refractivity
321.40
Admin
Created at
-
Updated at
26th Jul 2021