In-Silico Structure Database (LMISSD)
Systematic Name
GalNAcα1-3GalNAcβ1-3(GalNAcβ1-4)Galα1-4Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
LM ID
LMSP0502BB08
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1771.049541
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)
UEENRMRFOIVKTH-OQMZETGMSA-N
InChi (Click to copy)
InChI=1S/C86H154N4O33/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-62(101)90-54(55(100)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)50-112-84-73(109)71(107)76(59(47-94)116-84)119-85-74(110)72(108)77(60(48-95)117-85)120-86-75(111)80(78(61(49-96)118-86)121-81-63(87-51(3)97)69(105)66(102)56(44-91)113-81)123-83-65(89-53(5)99)79(68(104)58(46-93)115-83)122-82-64(88-52(4)98)70(106)67(103)57(45-92)114-82/h20-21,40,42,54-61,63-86,91-96,100,102-111H,6-19,22-39,41,43-50H2,1-5H3,(H,87,97)(H,88,98)(H,89,99)(H,90,101)/b21-20-,42-40+/t54-,55+,56?,57?,58?,59?,60?,61?,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]1[C@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O)C3NC(C)=O)C2NC(C)=O)C(O)[C@@H](OC1CO)O[C@H]1C(CO)O[C@@H](O[C@@H]2C(CO)O[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCC/C=C\CCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@H]2O)C(O)[C@H]1O
References
Calculated Physicochemical Properties
Heavy Atoms
123
Rings
6
Aromatic Rings
0
Rotatable Bonds
60
Van der Waals Molecular Volume
1740.43
Topological Polar Surface Area
583.49
Hydrogen Bond Donors
21
Hydrogen Bond Acceptors
33
logP
11.77
Molar Refractivity
462.04