Structure Database (LMSD)
Systematic Name
Fucα2-3(Galβ1-4)GlcNAcβ1-6GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
Synonyms
LM ID
LMSP0502BI08
Formula
Exact Mass
Calculate m/z
1876.080902
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)
NDWSBBMPKZSPBQ-KOSAMZCESA-N
InChi (Click to copy)
InChI=1S/C90H161N3O37/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-62(102)93-54(55(101)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)49-117-87-75(113)72(110)78(58(46-96)123-87)127-89-76(114)73(111)79(59(47-97)124-89)128-90-77(115)82(68(106)57(45-95)121-90)130-86-63(91-52(4)99)69(107)67(105)61(125-86)50-118-85-64(92-53(5)100)81(126-83-71(109)65(103)51(3)119-84(83)116)80(60(48-98)122-85)129-88-74(112)70(108)66(104)56(44-94)120-88/h20-21,40,42,51,54-61,63-90,94-98,101,103-116H,6-19,22-39,41,43-50H2,1-5H3,(H,91,99)(H,92,100)(H,93,102)/b21-20-,42-40+/t51-,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+,86-,87+,88-,89-,90+/m0/s1
SMILES (Click to copy)
[C@](CO[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]3[C@H](O)[C@@H](O[C@H]4[C@@H]([C@@H](O)[C@@H](O)[C@@H](CO[C@H]5[C@@H]([C@@H](O[C@@H]6[C@H](O)O[C@@H](C)[C@@H](O)[C@H]6O)[C@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O6)[C@@H](CO)O5)NC(=O)C)O4)NC(C)=O)[C@@H](O)[C@@H](CO)O3)[C@@H](CO)O2)[C@@H](CO)O1)([H])(NC(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
130
Rings
7
Aromatic Rings
0
Rotatable Bonds
61
Van der Waals Molecular Volume
1824.07
Topological Polar Surface Area
635.61
Hydrogen Bond Donors
23
Hydrogen Bond Acceptors
40
logP
11.91
Molar Refractivity
484.22
Admin
Created at
-
Updated at
4th Aug 2021