In-Silico Structure Database (LMISSD)
Systematic Name
Galα1-3(Fucα1-2)Galβ1-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
LM ID
LMSP0502AK08
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1835.054353
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)
NDUARHLGAUQMOG-HKIKZWMSSA-N
InChi (Click to copy)
InChI=1S/C88H158N2O37/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-60(99)90-52(53(98)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)49-114-83-73(111)69(107)76(58(47-95)120-83)122-86-74(112)70(108)77(59(48-96)121-86)123-87-75(113)79(65(103)56(45-93)118-87)125-82-61(89-51(4)97)78(64(102)55(44-92)116-82)124-88-81(127-84-71(109)67(105)62(100)50(3)115-84)80(66(104)57(46-94)119-88)126-85-72(110)68(106)63(101)54(43-91)117-85/h19-20,39,41,50,52-59,61-88,91-96,98,100-113H,5-18,21-38,40,42-49H2,1-4H3,(H,89,97)(H,90,99)/b20-19-,41-39+/t50?,52-,53+,54?,55?,56?,57?,58?,59?,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-/m0/s1
SMILES (Click to copy)
CC(=O)NC1[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O)C3O)C2O[C@H]2OC(C)[C@@H](O)C(O)[C@@H]2O)[C@@H](O)C(CO)O[C@H]1O[C@@H]1C(O)[C@H](O[C@@H]2[C@H](O)C(O)[C@H](O[C@H]3[C@H](O)C(O)[C@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCC/C=C\CCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)OC3CO)OC2CO)OC(CO)[C@@H]1O
References
Calculated Physicochemical Properties
Heavy Atoms
127
Rings
7
Aromatic Rings
0
Rotatable Bonds
60
Van der Waals Molecular Volume
1781.11
Topological Polar Surface Area
626.74
Hydrogen Bond Donors
23
Hydrogen Bond Acceptors
37
logP
11.77
Molar Refractivity
472.62