In-Silico Structure Database (LMISSD)
Systematic Name
GalNAcβ1-3Galα1-3(Fucα1-2)Galβ1-3GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/22:0)
LM ID
LMSP0503AL04
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1822.033952
Formula
Main
Classification
Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
GalNAcbeta1-4Galbeta1-4Glc- (Ganglio series) [SP0503]
String Representations
InChiKey (Click to copy)
PHFMTBMZNTXPGY-ODUGESCESA-N
InChi (Click to copy)
InChI=1S/C86H155N3O37/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-58(99)89-50(51(98)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)46-113-82-71(110)68(107)75(56(44-94)119-82)122-84-72(111)69(108)74(57(45-95)120-84)121-81-60(88-49(5)97)76(63(102)53(41-91)116-81)123-86-79(126-83-70(109)67(106)61(100)47(3)114-83)78(65(104)55(43-93)118-86)125-85-73(112)77(64(103)54(42-92)117-85)124-80-59(87-48(4)96)66(105)62(101)52(40-90)115-80/h36,38,47,50-57,59-86,90-95,98,100-112H,6-35,37,39-46H2,1-5H3,(H,87,96)(H,88,97)(H,89,99)/b38-36+/t47?,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)
CC1O[C@@H](OC2[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@@H](O[C@H]4OC(CO)[C@@H](O)[C@@H](O)C4NC(C)=O)C3O)[C@H](O)C(CO)O[C@@H]2O[C@H]2C(NC(C)=O)[C@H](OC(CO)[C@H]2O)O[C@@H]2C(CO)O[C@H](O[C@H]3C(CO)O[C@H](OC[C@@H](NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@@H]3O)C(O)[C@@H]2O)[C@H](O)C(O)[C@H]1O
References
Calculated Physicochemical Properties
Heavy Atoms
126
Rings
7
Aromatic Rings
0
Rotatable Bonds
58
Van der Waals Molecular Volume
1757.51
Topological Polar Surface Area
635.61
Hydrogen Bond Donors
23
Hydrogen Bond Acceptors
37
logP
10.58
Molar Refractivity
465.85