Structure Database (LMSD)
Common Name
(KDN,Neu5Ac)GD1a 2(d18:1/16:0)
Systematic Name
KDNα2-3Galβ1-3(NeuAcα2-6)GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms
LM ID
LMSP0601CD01
Formula
Exact Mass
Calculate m/z
1767.914232
Sum Composition
Status
Active (generated by computational methods)
3D model of (KDN,Neu5Ac)GD1a 2(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)
MUVNTHSULHBWIX-MUDMAPTRSA-N
InChi (Click to copy)
InChI=1S/C80H141N3O39/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-45(91)44(83-54(96)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)40-111-74-64(104)62(102)68(51(38-87)114-74)118-75-65(105)63(103)67(52(39-88)115-75)117-73-56(82-43(4)90)69(61(101)53(116-73)41-112-79(77(107)108)33-46(92)55(81-42(3)89)70(120-79)58(98)48(94)35-84)119-76-66(106)72(60(100)50(37-86)113-76)122-80(78(109)110)34-47(93)57(97)71(121-80)59(99)49(95)36-85/h29,31,44-53,55-76,84-88,91-95,97-106H,5-28,30,32-41H2,1-4H3,(H,81,89)(H,82,90)(H,83,96)(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@]4(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C4)C(O)=O)[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@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