Structure Database (LMSD)
Systematic Name
NeuAcα2-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galα1-3Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0601GH03
Formula
Exact Mass
Calculate m/z
1882.018697
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)
ACSRRTQHRYVXGZ-HOHZRNMTSA-N
InChi (Click to copy)
InChI=1S/C87H155N3O40/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-58(102)90-49(50(99)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)45-117-81-69(111)67(109)73(56(43-95)123-81)124-83-71(113)78(64(106)54(41-93)119-83)128-84-70(112)77(63(105)53(40-92)120-84)127-80-60(89-48(5)98)76(126-82-68(110)66(108)61(103)46(3)118-82)74(57(44-96)122-80)125-85-72(114)79(65(107)55(42-94)121-85)130-87(86(115)116)38-51(100)59(88-47(4)97)75(129-87)62(104)52(101)39-91/h34,36,46,49-57,59-85,91-96,99-101,103-114H,6-33,35,37-45H2,1-5H3,(H,88,97)(H,89,98)(H,90,102)(H,115,116)/b36-34+/t46-,49+,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+,87+/m1/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]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](O[C@H]5O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(=O)C)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
130
Rings
7
Aromatic Rings
0
Rotatable Bonds
59
Van der Waals Molecular Volume
1798.54
Topological Polar Surface Area
693.14
Hydrogen Bond Donors
25
Hydrogen Bond Acceptors
40
logP
9.29
Molar Refractivity
474.33
Admin
Created at
-
Updated at
26th Jul 2021