Structure Database (LMSD)
Systematic Name
GlcNAcβ1-3(GalNAcβ1-4)Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))
Synonyms
LM ID
LMSP0503AN07
Formula
Exact Mass
Calculate m/z
1377.886042
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)
YJWREDCFJWYOOM-MALHUHHFSA-N
InChi (Click to copy)
InChI=1S/C70H127N3O23/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-54(81)73-48(49(80)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)45-89-69-62(87)61(86)64(52(43-76)92-69)94-70-63(88)66(96-68-56(72-47(4)79)60(85)58(83)51(42-75)91-68)65(53(44-77)93-70)95-67-55(71-46(3)78)59(84)57(82)50(41-74)90-67/h19-20,37,39,48-53,55-70,74-77,80,82-88H,5-18,21-36,38,40-45H2,1-4H3,(H,71,78)(H,72,79)(H,73,81)/b20-19-,39-37+/t48-,49+,50+,51+,52+,53+,55+,56+,57-,58+,59+,60+,61+,62+,63+,64+,65-,66+,67-,68-,69+,70-/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]3NC(=O)C)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
96
Rings
4
Aromatic Rings
0
Rotatable Bonds
51
Van der Waals Molecular Volume
1392.09
Topological Polar Surface Area
412.18
Hydrogen Bond Donors
15
Hydrogen Bond Acceptors
23
logP
11.77
Molar Refractivity
369.84
Admin
Created at
-
Updated at
26th Jul 2021