In-Silico Structure Database (LMISSD)
Systematic Name
Galβ1-4GlcNAcβ1-3(GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)
LM ID
LMSP0505AN01
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1794.961516
Formula
Main
Classification
Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glc- (Neolacto series) [SP0505]
String Representations
InChiKey (Click to copy)
VRZBUWVWFBJHTE-JVJRXTNCSA-N
InChi (Click to copy)
InChI=1S/C82H146N4O38/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-46(96)45(86-54(97)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)40-111-79-68(108)66(106)73(52(39-92)118-79)122-81-69(109)74(60(100)49(36-89)115-81)123-77-57(85-44(5)95)64(104)72(51(38-91)117-77)121-82-70(110)75(61(101)53(119-82)41-112-76-55(83-42(3)93)62(102)58(98)47(34-87)113-76)124-78-56(84-43(4)94)63(103)71(50(37-90)116-78)120-80-67(107)65(105)59(99)48(35-88)114-80/h30,32,45-53,55-82,87-92,96,98-110H,6-29,31,33-41H2,1-5H3,(H,83,93)(H,84,94)(H,85,95)(H,86,97)/b32-30+/t45-,46+,47?,48?,49?,50?,51?,52?,53?,55?,56?,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-/m0/s1
SMILES (Click to copy)
CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)[C@H](O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
124
Rings
7
Aromatic Rings
0
Rotatable Bonds
54
Van der Waals Molecular Volume
1705.46
Topological Polar Surface Area
664.71
Hydrogen Bond Donors
24
Hydrogen Bond Acceptors
38
logP
7.64
Molar Refractivity
451.64