Structure Database (LMSD)
Systematic Name
GalNAcβ1-4(NeuAcα2-3)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0601DP02
Formula
Exact Mass
Calculate m/z
1748.956036
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)
FOTQCMROXRFTFY-WFUKKEIPSA-N
InChi (Click to copy)
InChI=1S/C81H144N4O36/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-56(98)85-47(48(95)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)43-110-77-66(105)65(104)69(54(41-90)114-77)116-78-67(106)73(63(102)53(40-89)113-78)119-76-59(84-46(5)94)71(62(101)52(39-88)112-76)118-79-68(107)74(70(55(42-91)115-79)117-75-58(83-45(4)93)64(103)61(100)51(38-87)111-75)121-81(80(108)109)36-49(96)57(82-44(3)92)72(120-81)60(99)50(97)37-86/h32,34,47-55,57-79,86-91,95-97,99-107H,6-31,33,35-43H2,1-5H3,(H,82,92)(H,83,93)(H,84,94)(H,85,98)(H,108,109)/b34-32+/t47-,48+,49-,50+,51+,52+,53+,54+,55+,57+,58+,59+,60+,61-,62+,63-,64+,65+,66+,67+,68+,69+,70-,71+,72+,73-,74+,75-,76-,77+,78-,79-,81-/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]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(=O)C)[C@H](O[C@]5(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C5)C(O)=O)[C@H]4O)[C@H]3NC(=O)C)[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
121
Rings
6
Aromatic Rings
0
Rotatable Bonds
56
Van der Waals Molecular Volume
1680.30
Topological Polar Surface Area
641.02
Hydrogen Bond Donors
23
Hydrogen Bond Acceptors
36
logP
8.37
Molar Refractivity
442.91
Admin
Created at
-
Updated at
26th Jul 2021