In-Silico Structure Database (LMISSD)
Systematic Name
GalNAcα1-3GalNAcβ1-3Galα1-3(Galβ1-4GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/18:0)
LM ID
LMSP0506AI02
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1822.992816
Formula
Main
Classification
Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Galalpha1-3Galbeta1-4Glc- (Isoglobo series) [SP0506]
String Representations
InChiKey (Click to copy)
BPOHKOPVYJTCME-MBUBLNBZSA-N
InChi (Click to copy)
InChI=1S/C84H150N4O38/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-56(99)88-47(48(98)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)42-113-81-70(110)68(108)74(54(41-94)120-81)123-84-72(112)77(64(104)55(121-84)43-114-78-58(86-45(4)96)66(106)73(53(40-93)119-78)122-82-69(109)67(107)61(101)50(37-90)117-82)126-83-71(111)76(63(103)52(39-92)118-83)125-80-59(87-46(5)97)75(62(102)51(38-91)116-80)124-79-57(85-44(3)95)65(105)60(100)49(36-89)115-79/h32,34,47-55,57-84,89-94,98,100-112H,6-31,33,35-43H2,1-5H3,(H,85,95)(H,86,96)(H,87,97)(H,88,99)/b34-32+/t47-,48+,49?,50?,51?,52?,53?,54?,55?,57?,58?,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-/m0/s1
SMILES (Click to copy)
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)[C@H](O)C3NC(C)=O)[C@H](O)[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)C5NC(C)=O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)[C@H](O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
126
Rings
7
Aromatic Rings
0
Rotatable Bonds
56
Van der Waals Molecular Volume
1740.06
Topological Polar Surface Area
664.71
Hydrogen Bond Donors
24
Hydrogen Bond Acceptors
38
logP
8.42
Molar Refractivity
460.88