Structure Database (LMSD)
Systematic Name
Galβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms
LM ID
LMSP0502AO01
Formula
Exact Mass
Calculate m/z
1185.723394
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
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
HXVBDFAFAYMHCF-MDOLQYMASA-N
InChi (Click to copy)
InChI=1S/C58H107NO23/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(64)36(59-42(65)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)35-75-55-49(72)46(69)52(40(33-62)78-55)80-57-50(73)47(70)53(41(34-63)79-57)81-58-51(74)54(44(67)39(32-61)77-58)82-56-48(71)45(68)43(66)38(31-60)76-56/h27,29,36-41,43-58,60-64,66-74H,3-26,28,30-35H2,1-2H3,(H,59,65)/b29-27+/t36-,37+,38+,39+,40+,41+,43-,44-,45-,46+,47+,48+,49+,50+,51+,52+,53-,54-,55+,56-,57-,58+/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]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@H](O)[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
82
Rings
4
Aromatic Rings
0
Rotatable Bonds
42
Van der Waals Molecular Volume
1170.41
Topological Polar Surface Area
394.44
Hydrogen Bond Donors
15
Hydrogen Bond Acceptors
23
logP
8.58
Molar Refractivity
309.80
Admin
Created at
-
Updated at
26th Jul 2021