Structure Database (LMSD)
Systematic Name
Fucα1-3GalNAcβ1-3Galβ1-3GalNAcβ1-4(NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0601CZ02
Formula
Exact Mass
Calculate m/z
1895.013946
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)
PKILAPLLFZSTSL-OIGTVBLVSA-N
InChi (Click to copy)
InChI=1S/C87H154N4O40/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-58(104)91-49(50(101)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)44-118-82-70(113)68(111)73(56(42-96)123-82)125-85-72(115)79(131-87(86(116)117)37-51(102)59(88-46(4)98)77(130-87)63(106)52(103)38-92)74(57(43-97)124-85)126-80-60(89-47(5)99)76(65(108)53(39-93)120-80)128-84-71(114)78(66(109)55(41-95)122-84)129-81-61(90-48(6)100)75(64(107)54(40-94)121-81)127-83-69(112)67(110)62(105)45(3)119-83/h33,35,45,49-57,59-85,92-97,101-103,105-115H,7-32,34,36-44H2,1-6H3,(H,88,98)(H,89,99)(H,90,100)(H,91,104)(H,116,117)/b35-33+/t45-,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]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@H]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]5NC(=O)C)[C@H]4O)[C@H]3NC(=O)C)[C@H](O[C@]3(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C3)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
131
Rings
7
Aromatic Rings
0
Rotatable Bonds
58
Van der Waals Molecular Volume
1806.90
Topological Polar Surface Area
702.01
Hydrogen Bond Donors
25
Hydrogen Bond Acceptors
40
logP
8.65
Molar Refractivity
476.69
Admin
Created at
-
Updated at
26th Jul 2021