Structure Database (LMSD)
Systematic Name
GalNAcβ1-3Galβ1-3GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/26:0)
Synonyms
LM ID
LMSP0503AC06
Formula
Exact Mass
Calculate m/z
1569.985817
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)
BYTWNJPLOMVMPP-SQLOQOECSA-N
InChi (Click to copy)
InChI=1S/C78H143N3O28/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-58(90)81-51(52(89)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)48-100-76-67(97)65(95)71(56(46-85)104-76)107-77-68(98)66(96)70(57(47-86)105-77)106-75-60(80-50(4)88)72(62(92)54(44-83)102-75)108-78-69(99)73(63(93)55(45-84)103-78)109-74-59(79-49(3)87)64(94)61(91)53(43-82)101-74/h39,41,51-57,59-78,82-86,89,91-99H,5-38,40,42-48H2,1-4H3,(H,79,87)(H,80,88)(H,81,90)/b41-39+/t51-,52+,53+,54+,55+,56+,57+,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]5NC(=O)C)[C@H]4O)[C@H]3NC(=O)C)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
109
Rings
5
Aromatic Rings
0
Rotatable Bonds
57
Van der Waals Molecular Volume
1564.72
Topological Polar Surface Area
493.40
Hydrogen Bond Donors
18
Hydrogen Bond Acceptors
28
logP
12.31
Molar Refractivity
414.85
Admin
Created at
-
Updated at
26th Jul 2021