Structure Database (LMSD)
Systematic Name
Galα1-3Galα1-3Galα1-3Galα1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/24:0)
Synonyms
LM ID
LMSP0502AW05
Formula
Exact Mass
Calculate m/z
1784.007069
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)
NIIWBYJFWUANGD-HDMGTLSXSA-N
InChi (Click to copy)
InChI=1S/C84H153NO38/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-56(94)85-47(48(93)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)46-110-78-66(104)63(101)72(54(44-91)116-78)118-80-67(105)64(102)73(55(45-92)117-80)119-81-68(106)75(59(97)50(40-87)112-81)121-83-70(108)77(61(99)52(42-89)114-83)123-84-71(109)76(60(98)53(43-90)115-84)122-82-69(107)74(58(96)51(41-88)113-82)120-79-65(103)62(100)57(95)49(39-86)111-79/h35,37,47-55,57-84,86-93,95-109H,3-34,36,38-46H2,1-2H3,(H,85,94)/b37-35+/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+,80-,81+,82+,83+,84+/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@H]6O[C@H](CO)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@H]5O)[C@H]4O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
123
Rings
7
Aromatic Rings
0
Rotatable Bonds
59
Van der Waals Molecular Volume
1714.98
Topological Polar Surface Area
638.10
Hydrogen Bond Donors
24
Hydrogen Bond Acceptors
38
logP
10.33
Molar Refractivity
453.79
Admin
Created at
-
Updated at
26th Jul 2021