Structure Database (LMSD)
Systematic Name
Manβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0501AD04
Formula
Exact Mass
Calculate m/z
945.711644
Sum Composition
Status
Active (generated by computational methods)
3D model of
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
QYWVASPEUXEHSY-MVPOMHBDSA-N
InChi (Click to copy)
InChI=1S/C52H99NO13/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-44(57)53-40(41(56)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2)39-63-51-49(62)47(60)50(43(38-55)65-51)66-52-48(61)46(59)45(58)42(37-54)64-52/h33,35,40-43,45-52,54-56,58-62H,3-32,34,36-39H2,1-2H3,(H,53,57)/b35-33+/t40-,41+,42+,43+,45+,46-,47+,48-,49+,50+,51+,52-/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]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
66
Rings
2
Aromatic Rings
0
Rotatable Bonds
42
Van der Waals Molecular Volume
1003.43
Topological Polar Surface Area
232.00
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
13
logP
11.84
Molar Refractivity
266.14
Admin
Created at
-
Updated at
26th Jul 2021