Structure Database (LMSD)
Systematic Name
Galβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
Synonyms
LM ID
LMSP0502AO08
Formula
Exact Mass
Calculate m/z
1323.864244
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)
NQHUBFHZLCOVIG-LJYHCCPFSA-N
InChi (Click to copy)
InChI=1S/C68H125NO23/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-52(75)69-46(47(74)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)45-85-65-59(82)56(79)62(50(43-72)88-65)90-67-60(83)57(80)63(51(44-73)89-67)91-68-61(84)64(54(77)49(42-71)87-68)92-66-58(81)55(78)53(76)48(41-70)86-66/h17-18,37,39,46-51,53-68,70-74,76-84H,3-16,19-36,38,40-45H2,1-2H3,(H,69,75)/b18-17-,39-37+/t46-,47+,48+,49+,50+,51+,53-,54-,55-,56+,57+,58+,59+,60+,61+,62+,63-,64-,65+,66-,67-,68+/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/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
92
Rings
4
Aromatic Rings
0
Rotatable Bonds
51
Van der Waals Molecular Volume
1340.77
Topological Polar Surface Area
394.44
Hydrogen Bond Donors
15
Hydrogen Bond Acceptors
23
logP
12.26
Molar Refractivity
355.88
Admin
Created at
-
Updated at
26th Jul 2021