Structure Database (LMSD)
Systematic Name
NeuGcα2-3Galβ1-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0601AF04
Formula
Exact Mass
Calculate m/z
1779.987002
Sum Composition
Status
Computationally Generated
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)
VOBDHCZMXHYLQF-YERNOJNESA-N
InChi (Click to copy)
InChI=1S/C83H149N3O37/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-57(98)85-48(49(95)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)46-112-78-67(106)65(104)71(55(43-91)116-78)118-79-68(107)66(105)72(56(44-92)117-79)119-80-69(108)75(63(102)53(41-89)114-80)121-77-60(84-47(3)94)73(62(101)52(40-88)113-77)120-81-70(109)76(64(103)54(42-90)115-81)123-83(82(110)111)38-50(96)59(86-58(99)45-93)74(122-83)61(100)51(97)39-87/h34,36,48-56,59-81,87-93,95-97,100-109H,4-33,35,37-46H2,1-3H3,(H,84,94)(H,85,98)(H,86,99)(H,110,111)/b36-34+/t48-,49+,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-,78+,79-,80+,81-,83-/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@@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)CO)[C@@H](O)C6)C(O)=O)[C@H]5O)[C@H]4NC(=O)C)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
123
Rings
6
Aromatic Rings
0
Rotatable Bonds
60
Van der Waals Molecular Volume
1715.33
Topological Polar Surface Area
652.38
Hydrogen Bond Donors
24
Hydrogen Bond Acceptors
37
logP
9.04
Molar Refractivity
451.68
Admin
Created at
-
Updated at
21st Jul 2021