Structure Database (LMSD)
Systematic Name
GalNAcβ1-3Galα1-3Galα1-3Galα1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms
LM ID
LMSP0502AR01
Formula
Exact Mass
Calculate m/z
1712.908418
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)
QDHRSMLTEZLXSV-PJAIWQJNSA-N
InChi (Click to copy)
InChI=1S/C78H140N2O38/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-42(89)41(80-50(90)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)39-105-73-60(99)58(97)66(48(37-86)111-73)113-74-61(100)59(98)67(49(38-87)112-74)114-75-63(102)69(54(93)45(34-83)107-75)116-77-65(104)71(56(95)47(36-85)109-77)118-78-64(103)70(55(94)46(35-84)110-78)117-76-62(101)68(53(92)44(33-82)108-76)115-72-51(79-40(3)88)57(96)52(91)43(32-81)106-72/h28,30,41-49,51-78,81-87,89,91-104H,4-27,29,31-39H2,1-3H3,(H,79,88)(H,80,90)/b30-28+/t41-,42+,43+,44+,45+,46+,47+,48+,49+,51+,52-,53-,54-,55-,56-,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67-,68-,69-,70-,71-,72-,73+,74-,75+,76+,77+,78+/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]7NC(=O)C)[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(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
118
Rings
7
Aromatic Rings
0
Rotatable Bonds
52
Van der Waals Molecular Volume
1619.54
Topological Polar Surface Area
646.97
Hydrogen Bond Donors
24
Hydrogen Bond Acceptors
38
logP
7.35
Molar Refractivity
428.45
Admin
Created at
-
Updated at
26th Jul 2021