Structure Database (LMSD)
Systematic Name
NeuAcα2-3Galβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0601EU03
Formula
Exact Mass
Calculate m/z
1735.960787
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)
SLCAXQAMOBGLTD-VBXXOLFYSA-N
InChi (Click to copy)
InChI=1S/C81H145N3O36/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-56(96)84-47(48(93)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)44-109-76-65(103)64(102)70(55(43-90)114-76)116-78-66(104)72(60(98)51(39-86)111-78)117-75-58(83-46(4)92)63(101)69(54(42-89)113-75)115-77-67(105)73(61(99)52(40-87)110-77)118-79-68(106)74(62(100)53(41-88)112-79)120-81(80(107)108)37-49(94)57(82-45(3)91)71(119-81)59(97)50(95)38-85/h33,35,47-55,57-79,85-90,93-95,97-106H,5-32,34,36-44H2,1-4H3,(H,82,91)(H,83,92)(H,84,96)(H,107,108)/b35-33+/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]4O[C@H](CO)[C@H](O)[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]4O)[C@H](O)[C@H]3NC(=O)C)[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
120
Rings
6
Aromatic Rings
0
Rotatable Bonds
57
Van der Waals Molecular Volume
1671.94
Topological Polar Surface Area
632.15
Hydrogen Bond Donors
23
Hydrogen Bond Acceptors
36
logP
9.01
Molar Refractivity
440.55
Admin
Created at
-
Updated at
26th Jul 2021