Structure Database (LMSD)
Systematic Name
NeuGcα2-3Galβ1-3GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/24:0)
Synonyms
LM ID
LMSP0601BY05
Formula
Exact Mass
Calculate m/z
1645.965477
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
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
BIYWAAVVGJJOJT-HFFDOJDYSA-N
InChi (Click to copy)
InChI=1S/C79H143N3O32/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-57(93)81-49(50(90)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)47-105-75-66(100)64(98)70(55(44-86)108-75)111-76-67(101)65(99)69(56(45-87)109-76)110-74-60(80-48(3)89)71(62(96)53(42-84)106-74)112-77-68(102)73(63(97)54(43-85)107-77)114-79(78(103)104)40-51(91)59(82-58(94)46-88)72(113-79)61(95)52(92)41-83/h36,38,49-56,59-77,83-88,90-92,95-102H,4-35,37,39-47H2,1-3H3,(H,80,89)(H,81,93)(H,82,94)(H,103,104)/b38-36+/t49-,50+,51-,52+,53+,54+,55+,56+,59+,60+,61+,62-,63-,64+,65+,66+,67+,68+,69-,70+,71+,72+,73-,74-,75+,76-,77-,79-/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]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@]5(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)CO)[C@@H](O)C5)C(O)=O)[C@H]4O)[C@H]3NC(=O)C)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
114
Rings
5
Aromatic Rings
0
Rotatable Bonds
59
Van der Waals Molecular Volume
1614.54
Topological Polar Surface Area
571.16
Hydrogen Bond Donors
21
Hydrogen Bond Acceptors
32
logP
10.28
Molar Refractivity
425.23
Admin
Created at
-
Updated at
26th Jul 2021