Structure Database (LMSD)
Systematic Name
GlcNAcβ1-4Manβ1-4Glcβ-Cer(d18:1/24:1(15Z))
Synonyms
LM ID
LMSP0508AA07
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1174.806668
Formula
Abbrev
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
FTTSKPNEBSLOLQ-WSNXPDRYSA-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)54(73)59(48(41-66)79-61)82-62-57(76)55(74)58(49(42-67)80-62)81-60-51(63-44(3)68)53(72)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]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(=O)C)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
References
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