In-Silico Structure Database (LMISSD)
Systematic Name
Galβ1-3(Fucα1-4)GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)
LM ID
LMSP0505CI04
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1822.033952
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)
QNQSYPFLTIGWEV-DRNQEWJZSA-N
InChi (Click to copy)
InChI=1S/C86H155N3O37/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-58(99)89-50(51(98)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)46-113-82-71(110)68(107)75(56(44-94)120-82)122-86-72(111)78(63(102)53(41-91)117-86)125-80-59(87-48(4)96)65(104)74(55(43-93)118-80)121-85-73(112)79(64(103)54(42-92)116-85)126-81-60(88-49(5)97)77(124-84-70(109)67(106)62(101)52(40-90)115-84)76(57(45-95)119-81)123-83-69(108)66(105)61(100)47(3)114-83/h36,38,47,50-57,59-86,90-95,98,100-112H,6-35,37,39-46H2,1-5H3,(H,87,96)(H,88,97)(H,89,99)/b38-36+/t47?,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)
CC1O[C@@H](O[C@@H]2[C@@H](O[C@H]3OC(CO)[C@@H](O)[C@@H](O)C3O)C(NC(C)=O)[C@H](OC2CO)O[C@H]2C(O)[C@H](OC(CO)[C@H]2O)O[C@H]2C(CO)O[C@H](O[C@@H]3[C@H](O)C(CO)O[C@H](O[C@H]4C(CO)O[C@H](OC[C@@H](NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@@H]4O)C3O)C(NC(C)=O)[C@@H]2O)[C@H](O)C(O)[C@H]1O
References
Calculated Physicochemical Properties
Heavy Atoms
126
Rings
7
Aromatic Rings
0
Rotatable Bonds
58
Van der Waals Molecular Volume
1757.51
Topological Polar Surface Area
635.61
Hydrogen Bond Donors
23
Hydrogen Bond Acceptors
37
logP
10.58
Molar Refractivity
465.85