In-Silico Structure Database (LMISSD)
Systematic Name
GalNAcα1-3GalNAcβ1-3(Galβ1-3GalNAcβ1-4)Galα1-4Galβ1-4Glcβ-Cer(d18:1/20:0)
LM ID
LMSP0502AT03
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1851.024116
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)
JATZDPGJTCDPQC-PVNBTJDESA-N
InChi (Click to copy)
InChI=1S/C86H154N4O38/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-58(102)90-49(50(101)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)45-115-83-71(112)68(109)74(55(42-95)120-83)123-85-72(113)69(110)75(56(43-96)121-85)124-86-73(114)79(128-82-60(88-47(4)99)77(64(105)53(40-93)118-82)126-80-59(87-46(3)98)66(107)62(103)51(38-91)116-80)76(57(44-97)122-86)125-81-61(89-48(5)100)78(65(106)54(41-94)117-81)127-84-70(111)67(108)63(104)52(39-92)119-84/h34,36,49-57,59-86,91-97,101,103-114H,6-33,35,37-45H2,1-5H3,(H,87,98)(H,88,99)(H,89,100)(H,90,102)/b36-34+/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)
CC(=O)NC1[C@@H](OC(CO)[C@@H](O)[C@H]1O)O[C@H]1C(NC(C)=O)[C@H](OC(CO)[C@H]1O)O[C@@H]1[C@H](O[C@H]2OC(CO)[C@@H](O)[C@@H](O[C@H]3OC(CO)[C@@H](O)[C@@H](O)C3O)C2NC(C)=O)C(CO)O[C@H](O[C@@H]2C(CO)O[C@H](O[C@H]3C(CO)O[C@H](OC[C@@H](NC(=O)CCCCCCCCCCCCCCCCCCC)[C@@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@@H]3O)C(O)[C@@H]2O)C1O
References
Calculated Physicochemical Properties
Heavy Atoms
128
Rings
7
Aromatic Rings
0
Rotatable Bonds
58
Van der Waals Molecular Volume
1774.66
Topological Polar Surface Area
664.71
Hydrogen Bond Donors
24
Hydrogen Bond Acceptors
38
logP
9.20
Molar Refractivity
470.11