In-Silico Structure Database (LMISSD)
Systematic Name
GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:0)
LM ID
LMSP0505CG06
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1716.043727
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)
LZBGLYFCIUTFOT-KBSJZBAKSA-N
InChi (Click to copy)
InChI=1S/C84H153N3O32/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-60(96)87-53(54(95)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)49-108-81-71(105)69(103)74(58(47-91)114-81)115-83-72(106)78(66(100)56(45-89)111-83)119-80-62(86-52(5)94)76(117-82-70(104)68(102)63(97)50(3)109-82)75(59(48-92)113-80)116-84-73(107)77(65(99)57(46-90)112-84)118-79-61(85-51(4)93)67(101)64(98)55(44-88)110-79/h40,42,50,53-59,61-84,88-92,95,97-107H,6-39,41,43-49H2,1-5H3,(H,85,93)(H,86,94)(H,87,96)/b42-40+/t50?,53-,54+,55?,56?,57?,58?,59?,61?,62?,63+,64+,65-,66-,67+,68?,69+,70-,71?,72?,73?,74+,75+,76+,77-,78-,79-,80-,81+,82+,83-,84-/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[C@H]4OC(CO)[C@H](O)[C@@H](O)C4NC(C)=O)C3O)C(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)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@@H]4O)C3O)C2NC(C)=O)[C@H](O)C(O)[C@H]1O
References
Calculated Physicochemical Properties
Heavy Atoms
119
Rings
6
Aromatic Rings
0
Rotatable Bonds
59
Van der Waals Molecular Volume
1691.32
Topological Polar Surface Area
554.39
Hydrogen Bond Donors
20
Hydrogen Bond Acceptors
32
logP
12.60
Molar Refractivity
448.63