Structure Database (LMSD)
Systematic Name
Fucα1-3GlcNAcβ1-3Galα1-3(GalNAcβ1-4)Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0506BI03
Formula
Exact Mass
Calculate m/z
1631.949827
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)
RLMJRWVAHRZNHC-CMUGUEFZSA-N
InChi (Click to copy)
InChI=1S/C78H141N3O32/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-54(90)81-47(48(89)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)43-102-75-65(99)63(97)68(52(41-85)107-75)109-78-67(101)72(69(53(42-86)108-78)110-73-55(79-45(4)87)61(95)58(92)49(38-82)104-73)113-77-66(100)71(60(94)51(40-84)106-77)112-74-56(80-46(5)88)70(59(93)50(39-83)105-74)111-76-64(98)62(96)57(91)44(3)103-76/h34,36,44,47-53,55-78,82-86,89,91-101H,6-33,35,37-43H2,1-5H3,(H,79,87)(H,80,88)(H,81,90)/b36-34+/t44-,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+/m1/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]3NC(=O)C)[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](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(=O)C)[C@H]3O)[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
113
Rings
6
Aromatic Rings
0
Rotatable Bonds
53
Van der Waals Molecular Volume
1587.52
Topological Polar Surface Area
554.39
Hydrogen Bond Donors
20
Hydrogen Bond Acceptors
32
logP
10.26
Molar Refractivity
420.93
Admin
Created at
-
Updated at
26th Jul 2021