Structure Database (LMSD)
Common Name
Lc3Cer(d18:1/24:1(15Z))
Systematic Name
GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))
Synonyms
LM ID
LMSP0504AA07
Formula
Exact Mass
Calculate m/z
1174.806668
Sum Composition
Status
Active (generated by computational methods)
3D model of Lc3Cer(d18:1/24:1(15Z))
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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Reactions are shown if the E.C. number of the enzyme catalysing it is annotated in the UniProt database for a species belonging to the selected taxonomic class.
Click on an edge to display the reaction(s).
String Representations
InChiKey (Click to copy)
LPKGGQIIVKUKNJ-SOOAXSFUSA-N
InChi (Click to copy)
InChI=1S/C62H114N2O18/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-50(70)64-45(46(69)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)43-77-61-56(75)55(74)58(49(42-67)80-61)81-62-57(76)59(53(72)48(41-66)79-62)82-60-51(63-44(3)68)54(73)52(71)47(40-65)78-60/h18-19,36,38,45-49,51-62,65-67,69,71-76H,4-17,20-35,37,39-43H2,1-3H3,(H,63,68)(H,64,70)/b19-18-,38-36+/t45-,46+,47+,48+,49+,51+,52+,53-,54+,55+,56+,57+,58+,59-,60-,61+,62-/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]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
82
Rings
3
Aromatic Rings
0
Rotatable Bonds
47
Van der Waals Molecular Volume
1213.74
Topological Polar Surface Area
322.09
Hydrogen Bond Donors
12
Hydrogen Bond Acceptors
18
logP
12.08
Molar Refractivity
322.56
Admin
Created at
-
Updated at
26th Jul 2021