Structure Database (LMSD)
Systematic Name
GalNAcβ1-3Galα1-3Galα1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms
LM ID
LMSP0502AQ01
Formula
Exact Mass
Calculate m/z
1550.855593
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)
XAODSGUQRNHZDD-BGVHOMRJSA-N
InChi (Click to copy)
InChI=1S/C72H130N2O33/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-41(82)40(74-48(83)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)38-96-68-57(91)55(89)62(46(36-79)101-68)103-69-58(92)56(90)63(47(37-80)102-69)104-70-60(94)65(52(86)44(34-77)98-70)106-72-61(95)66(53(87)45(35-78)100-72)107-71-59(93)64(51(85)43(33-76)99-71)105-67-49(73-39(3)81)54(88)50(84)42(32-75)97-67/h28,30,40-47,49-72,75-80,82,84-95H,4-27,29,31-38H2,1-3H3,(H,73,81)(H,74,83)/b30-28+/t40-,41+,42+,43+,44+,45+,46+,47+,49+,50-,51-,52-,53-,54+,55+,56+,57+,58+,59+,60+,61+,62+,63-,64-,65-,66-,67-,68+,69-,70+,71+,72+/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]6NC(=O)C)[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
107
Rings
6
Aromatic Rings
0
Rotatable Bonds
49
Van der Waals Molecular Volume
1484.15
Topological Polar Surface Area
565.75
Hydrogen Bond Donors
21
Hydrogen Bond Acceptors
33
logP
7.81
Molar Refractivity
392.77
Admin
Created at
-
Updated at
26th Jul 2021