In-Silico Structure Database (LMISSD)
Systematic Name
Galα1-3Galα1-3Galα1-3Galα1-3Galα1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))
LM ID
LMSP0502AY07
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1944.044244
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)
YDCNLLUHOVCGAO-RBLOJBDVSA-N
InChi (Click to copy)
InChI=1S/C90H161NO43/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-58(101)91-48(49(100)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)47-119-83-69(112)66(109)76(56(45-98)126-83)128-85-70(113)67(110)77(57(46-99)127-85)129-86-71(114)79(61(104)51(40-93)121-86)131-88-73(116)81(63(106)53(42-95)123-88)133-90-75(118)82(64(107)55(44-97)125-90)134-89-74(117)80(62(105)54(43-96)124-89)132-87-72(115)78(60(103)52(41-94)122-87)130-84-68(111)65(108)59(102)50(39-92)120-84/h17-18,35,37,48-57,59-90,92-100,102-118H,3-16,19-34,36,38-47H2,1-2H3,(H,91,101)/b18-17-,37-35+/t48-,49+,50?,51?,52?,53?,54?,55?,56?,57?,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?,87?,88?,89?,90?/m0/s1
SMILES (Click to copy)
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[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)[C@H](O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
134
Rings
8
Aromatic Rings
0
Rotatable Bonds
61
Van der Waals Molecular Volume
1847.73
Topological Polar Surface Area
719.32
Hydrogen Bond Donors
27
Hydrogen Bond Acceptors
43
logP
9.64
Molar Refractivity
489.38