In-Silico Structure Database (LMISSD)
Systematic Name
GalNAcβ1-4(Galα1-3Galβ1-4GlcNAcβ1-3)Galβ1-4Glcβ-Cer(d18:1/26:0)
LM ID
LMSP0503AP06
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1732.038642
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)
PGPCKVWDYXWTGQ-YPQPIMGZSA-N
InChi (Click to copy)
InChI=1S/C84H153N3O33/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(97)87-52(53(96)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)49-109-81-71(106)69(104)75(58(47-92)114-81)117-84-73(108)78(76(59(48-93)115-84)118-79-61(85-50(3)94)66(101)63(98)54(43-88)110-79)120-80-62(86-51(4)95)67(102)74(57(46-91)113-80)116-83-72(107)77(65(100)56(45-90)112-83)119-82-70(105)68(103)64(99)55(44-89)111-82/h39,41,52-59,61-84,88-93,96,98-108H,5-38,40,42-49H2,1-4H3,(H,85,94)(H,86,95)(H,87,97)/b41-39+/t52-,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-/m0/s1
SMILES (Click to copy)
CC(=O)NC1[C@@H](OC(CO)[C@H](O)[C@@H]1O)O[C@@H]1[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)C4O)C3O)[C@H](O)C2NC(C)=O)C(O)[C@@H](OC1CO)O[C@@H]1C(CO)O[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@H]1O
References
Calculated Physicochemical Properties
Heavy Atoms
120
Rings
6
Aromatic Rings
0
Rotatable Bonds
60
Van der Waals Molecular Volume
1700.11
Topological Polar Surface Area
574.62
Hydrogen Bond Donors
21
Hydrogen Bond Acceptors
33
logP
11.85
Molar Refractivity
450.53