Structure Database (LMSD)
Common Name
Lc3Cer(d18:1/18:0)
Systematic Name
GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0504AA02
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1092.728418
Formula
Abbrev
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
FPSVYYGGBZTSOO-ZZTSMZDOSA-N
InChi (Click to copy)
InChI=1S/C56H104N2O18/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-44(64)58-39(40(63)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)37-71-55-50(69)49(68)52(43(36-61)74-55)75-56-51(70)53(47(66)42(35-60)73-56)76-54-45(57-38(3)62)48(67)46(65)41(34-59)72-54/h30,32,39-43,45-56,59-61,63,65-70H,4-29,31,33-37H2,1-3H3,(H,57,62)(H,58,64)/b32-30+/t39-,40+,41+,42+,43+,45+,46+,47-,48+,49+,50+,51+,52+,53-,54-,55+,56-/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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
76
Rings
3
Aromatic Rings
0
Rotatable Bonds
42
Van der Waals Molecular Volume
1112.58
Topological Polar Surface Area
322.09
Hydrogen Bond Donors
12
Hydrogen Bond Acceptors
18
logP
9.97
Molar Refractivity
294.95
Admin
Created at
-
Updated at
26th Jul 2021