Structure Database (LMSD)
Common Name
Neu5Ac)GD1a(d18:1/16:0)
Systematic Name
KDNα2-3Galβ1-3GalNAcβ1-4(NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms
LM ID
LMSP0601CB01
Formula
Exact Mass
Calculate m/z
1767.914232
Sum Composition
Status
Active (generated by computational methods)
3D model of Neu5Ac)GD1a(d18:1/16:0)
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)
KHCABOJMTUDPGS-FPPYGXJKSA-N
InChi (Click to copy)
InChI=1S/C80H141N3O39/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-45(92)44(83-54(97)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)41-111-74-63(104)62(103)66(52(39-88)114-74)116-76-65(106)72(122-79(77(107)108)33-46(93)55(81-42(3)90)69(119-79)58(99)48(95)35-84)67(53(40-89)115-76)117-73-56(82-43(4)91)68(60(101)50(37-86)112-73)118-75-64(105)71(61(102)51(38-87)113-75)121-80(78(109)110)34-47(94)57(98)70(120-80)59(100)49(96)36-85/h29,31,44-53,55-76,84-89,92-96,98-106H,5-28,30,32-41H2,1-4H3,(H,81,90)(H,82,91)(H,83,97)(H,107,108)(H,109,110)/b31-29+/t44-,45+,46-,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-,79-,80-/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@]5(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](O)[C@@H](O)C5)C(O)=O)[C@H]4O)[C@H]3NC(=O)C)[C@H](O[C@]3(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C3)C(O)=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
122
Rings
6
Aromatic Rings
0
Rotatable Bonds
56
Van der Waals Molecular Volume
1678.37
Topological Polar Surface Area
689.68
Hydrogen Bond Donors
25
Hydrogen Bond Acceptors
39
logP
6.94
Molar Refractivity
439.79
Admin
Created at
-
Updated at
26th Jul 2021