In-Silico Structure Database (LMISSD)
Systematic Name
Galα1-3Galα1-3Galα1-3Galα1-3Galα1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/20:0)
LM ID
LMSP0502AY03
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1889.997294
Formula
Main
Classification
Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Galalpha1-4Galbeta1-4Glc- (Globo series) [SP0502]
String Representations
InChiKey (Click to copy)
DGWXLEHRYJENSG-PNTFZUMKSA-N
InChi (Click to copy)
InChI=1S/C86H155NO43/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-54(97)87-44(45(96)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2)43-115-79-65(108)62(105)72(52(41-94)122-79)124-81-66(109)63(106)73(53(42-95)123-81)125-82-67(110)75(57(100)47(36-89)117-82)127-84-69(112)77(59(102)49(38-91)119-84)129-86-71(114)78(60(103)51(40-93)121-86)130-85-70(113)76(58(101)50(39-92)120-85)128-83-68(111)74(56(99)48(37-90)118-83)126-80-64(107)61(104)55(98)46(35-88)116-80/h31,33,44-53,55-86,88-96,98-114H,3-30,32,34-43H2,1-2H3,(H,87,97)/b33-31+/t44-,45+,46?,47?,48?,49?,50?,51?,52?,53?,55-,56-,57-,58-,59-,60-,61-,62+,63+,64?,65?,66?,67?,68?,69?,70?,71?,72+,73-,74-,75-,76-,77-,78-,79+,80?,81-,82?,83?,84?,85?,86?/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]3OC(CO)[C@H](O)[C@H](O[C@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O[C@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O[C@H]8OC(CO)[C@H](O)[C@H](O)C8O)C7O)C6O)C5O)C4O)C3O)[C@H](O)C2O)[C@H](O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
130
Rings
8
Aromatic Rings
0
Rotatable Bonds
58
Van der Waals Molecular Volume
1781.17
Topological Polar Surface Area
719.32
Hydrogen Bond Donors
27
Hydrogen Bond Acceptors
43
logP
8.31
Molar Refractivity
471.00