In-Silico Structure Database (LMISSD)
Systematic Name
Galβ1-3(Galβ1-4GlcNAcβ1-6)GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/22:0)
LM ID
LMSP0502AG04
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1838.028867
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)
UAHWOZWKQGFQCD-PDPNMTMXSA-N
InChi (Click to copy)
InChI=1S/C86H155N3O38/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-58(99)89-49(50(98)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)45-114-82-72(111)68(107)76(55(43-94)120-82)124-85-73(112)69(108)77(56(44-95)121-85)125-86-74(113)79(63(102)53(41-92)118-86)127-81-60(88-48(4)97)78(126-84-71(110)67(106)62(101)52(40-91)117-84)64(103)57(122-81)46-115-80-59(87-47(3)96)65(104)75(54(42-93)119-80)123-83-70(109)66(105)61(100)51(39-90)116-83/h35,37,49-57,59-86,90-95,98,100-113H,5-34,36,38-46H2,1-4H3,(H,87,96)(H,88,97)(H,89,99)/b37-35+/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)
CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1OC(CO)[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]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)[C@H](O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
127
Rings
7
Aromatic Rings
0
Rotatable Bonds
59
Van der Waals Molecular Volume
1766.30
Topological Polar Surface Area
655.84
Hydrogen Bond Donors
24
Hydrogen Bond Acceptors
38
logP
9.84
Molar Refractivity
467.75