In-Silico Structure Database (LMISSD)
Systematic Name
Galα1-4Galβ-Cer(d18:1/22:0)
LM ID
LMSP0509AA04
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
945.711644
Formula
Main
Classification
Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Gal- (Gala series) [SP0509]
String Representations
InChiKey (Click to copy)
QYWVASPEUXEHSY-LUTSZVLRSA-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)
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1OC(CO)[C@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O)[C@H](O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCC
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