Structure Database (LMSD)
Common Name
nLc4Cer(d18:1/16:0)
Systematic Name
Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms
LM ID
LMSP0505AA01
Formula
Exact Mass
Calculate m/z
1226.749943
Sum Composition
Status
Active (generated by computational methods)
3D model of nLc4Cer(d18:1/16:0)
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
Reactions
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String Representations
InChiKey (Click to copy)
SWEQYIMPZNQHLL-BRILTGHMSA-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)36-78-58-52(76)50(74)55(43(35-66)82-58)84-60-53(77)56(47(71)41(33-64)80-60)85-57-45(61-37(3)67)48(72)54(42(34-65)81-57)83-59-51(75)49(73)46(70)40(32-63)79-59/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]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
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