Structure Database (LMSD)
Systematic Name
NeuAcα2-3Galβ1-3Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
Synonyms
LM ID
LMSP0601DV08
Formula
Exact Mass
Calculate m/z
1818.039037
Sum Composition
Status
Active (generated by computational methods)
3D model of
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
SFFSNLAXYPSWFO-AJTMIZAVSA-N
InChi (Click to copy)
InChI=1S/C87H155N3O36/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-62(102)90-53(54(99)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)50-115-82-71(109)70(108)75(61(49-96)120-82)121-83-72(110)78(67(105)58(46-93)117-83)123-81-64(89-52(4)98)76(66(104)57(45-92)116-81)122-84-73(111)79(68(106)59(47-94)118-84)124-85-74(112)80(69(107)60(48-95)119-85)126-87(86(113)114)43-55(100)63(88-51(3)97)77(125-87)65(103)56(101)44-91/h19-20,39,41,53-61,63-85,91-96,99-101,103-112H,5-18,21-38,40,42-50H2,1-4H3,(H,88,97)(H,89,98)(H,90,102)(H,113,114)/b20-19-,41-39+/t53-,54+,55-,56+,57+,58+,59+,60+,61+,63+,64+,65+,66+,67-,68-,69-,70+,71+,72+,73+,74+,75+,76+,77+,78-,79-,80-,81-,82+,83-,84-,85-,87-/m0/s1
SMILES (Click to copy)
[C@](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@]6(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C6)C(O)=O)[C@H]5O)[C@H]4O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
126
Rings
6
Aromatic Rings
0
Rotatable Bonds
62
Van der Waals Molecular Volume
1773.10
Topological Polar Surface Area
632.15
Hydrogen Bond Donors
23
Hydrogen Bond Acceptors
36
logP
11.12
Molar Refractivity
468.15
Admin
Created at
-
Updated at
26th Jul 2021