In-Silico Structure Database (LMISSD)
Systematic Name
Galα1-3(Fucα1-2)Galβ1-3(Fucα1-4)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)
LM ID
LMSP0504AG02
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1708.949888
Formula
Main
Classification
Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glc- (Lacto series) [SP0504]
String Representations
InChiKey (Click to copy)
FEWFLSKWEWAFPE-PGZVEFEQSA-N
InChi (Click to copy)
InChI=1S/C80H144N2O36/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-52(90)82-45(46(89)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)41-105-75-66(103)62(99)68(50(39-86)112-75)113-79-67(104)71(57(94)48(37-84)109-79)116-74-53(81-44(5)88)70(69(51(40-87)111-74)114-76-63(100)59(96)54(91)42(3)106-76)115-80-73(118-77-64(101)60(97)55(92)43(4)107-77)72(58(95)49(38-85)110-80)117-78-65(102)61(98)56(93)47(36-83)108-78/h32,34,42-43,45-51,53-80,83-87,89,91-104H,6-31,33,35-41H2,1-5H3,(H,81,88)(H,82,90)/b34-32+/t42?,43?,45-,46+,47?,48?,49?,50?,51?,53?,54+,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-/m0/s1
SMILES (Click to copy)
CC(=O)NC1[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O)C3O)C2O[C@H]2OC(C)[C@@H](O)C(O)[C@@H]2O)[C@H](O[C@H]2OC(C)[C@@H](O)C(O)[C@@H]2O)C(CO)O[C@H]1O[C@@H]1C(O)[C@H](O[C@H]2[C@H](O)C(O)[C@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)OC2CO)OC(CO)[C@@H]1O
References
Calculated Physicochemical Properties
Heavy Atoms
118
Rings
7
Aromatic Rings
0
Rotatable Bonds
52
Van der Waals Molecular Volume
1636.56
Topological Polar Surface Area
606.51
Hydrogen Bond Donors
22
Hydrogen Bond Acceptors
36
logP
9.62
Molar Refractivity
433.88