Structure Database (LMSD)
Systematic Name
Fucα2-3GlcNAcβ1-6GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/26:0)
Synonyms
LM ID
LMSP0502BH06
Formula
Exact Mass
Calculate m/z
1716.043727
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)
PAVDPRRBIDNQNS-MIGWZCECSA-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(95)87-53(54(94)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)48-108-82-71(104)69(102)74(57(46-90)113-82)117-83-72(105)70(103)75(58(47-91)114-83)118-84-73(106)77(66(99)56(45-89)112-84)119-81-61(85-51(4)92)67(100)64(97)59(115-81)49-109-80-62(86-52(5)93)76(65(98)55(44-88)111-80)116-78-68(101)63(96)50(3)110-79(78)107/h40,42,50,53-59,61-84,88-91,94,96-107H,6-39,41,43-49H2,1-5H3,(H,85,92)(H,86,93)(H,87,95)/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)
[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](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(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
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
35
logP
12.60
Molar Refractivity
448.63
Admin
Created at
-
Updated at
4th Aug 2021