Structure Database (LMSD)
Systematic Name
Galβ1-4GlcNAcβ1-6GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0502BG03
Formula
Exact Mass
Calculate m/z
1647.944742
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)
PMFUTRCIJBOSDE-IKVWVSDYSA-N
InChi (Click to copy)
InChI=1S/C78H141N3O33/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-54(90)81-46(47(89)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)42-103-75-66(100)63(97)70(51(40-85)108-75)112-77-67(101)64(98)71(52(41-86)109-77)113-78-68(102)72(59(93)49(38-83)106-78)114-74-55(79-44(3)87)60(94)58(92)53(110-74)43-104-73-56(80-45(4)88)61(95)69(50(39-84)107-73)111-76-65(99)62(96)57(91)48(37-82)105-76/h33,35,46-53,55-78,82-86,89,91-102H,5-32,34,36-43H2,1-4H3,(H,79,87)(H,80,88)(H,81,90)/b35-33+/t46-,47+,48+,49+,50+,51+,52+,53+,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]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(=O)C)[C@H](O)[C@H](O)[C@H]4NC(=O)C)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
114
Rings
6
Aromatic Rings
0
Rotatable Bonds
54
Van der Waals Molecular Volume
1596.31
Topological Polar Surface Area
574.62
Hydrogen Bond Donors
21
Hydrogen Bond Acceptors
33
logP
9.51
Molar Refractivity
422.83
Admin
Created at
-
Updated at
26th Jul 2021