In-Silico Structure Database (LMISSD)

Systematic Name
Galα1-3Galα1-3Galα1-3Galα1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
LM ID
LMSP0502AW08
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1810.022719
Formula

Download as...
MDLMOL SDF CSV TSV PNG
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Galalpha1-4Galbeta1-4Glc- (Globo series) [SP0502]

String Representations

InChiKey (Click to copy)
XRKSHUREPIXVDC-KTMGFPSXSA-N
InChi (Click to copy)
InChI=1S/C86H155NO38/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-58(96)87-49(50(95)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)48-112-80-68(106)65(103)74(56(46-93)118-80)120-82-69(107)66(104)75(57(47-94)119-82)121-83-70(108)77(61(99)52(42-89)114-83)123-85-72(110)79(63(101)54(44-91)116-85)125-86-73(111)78(62(100)55(45-92)117-86)124-84-71(109)76(60(98)53(43-90)115-84)122-81-67(105)64(102)59(97)51(41-88)113-81/h17-18,37,39,49-57,59-86,88-95,97-111H,3-16,19-36,38,40-48H2,1-2H3,(H,87,96)/b18-17-,39-37+/t49-,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?/m0/s1
SMILES (Click to copy)
CCCCCCCC/C=C\CCCCCCCCCCCCCCCC(=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)C7O)C6O)C5O)C4O)C3O)[C@H](O)C2O)[C@H](O)C1O)[C@H](O)/C=C/CCCCCCCCCCCCC

References

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 125
Rings 7
Aromatic Rings 0
Rotatable Bonds 60
Van der Waals Molecular Volume 1746.94
Topological Polar Surface Area 638.10
Hydrogen Bond Donors 24
Hydrogen Bond Acceptors 38
logP 10.88
Molar Refractivity 462.93