Structure Database (LMSD)
Common Name
(KDN,Neu5Ac)GD1a 2(d18:1/18:0)
Systematic Name
KDNα2-3Galβ1-3(NeuAcα2-6)GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0601CD02
Formula
Exact Mass
Calculate m/z
1795.945532
Sum Composition
Status
Active (generated by computational methods)
3D model of (KDN,Neu5Ac)GD1a 2(d18:1/18:0)
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)
YUPBQYZOXWEKLE-JBPOLDBUSA-N
InChi (Click to copy)
InChI=1S/C82H145N3O39/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-56(98)85-46(47(93)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)42-113-76-66(106)64(104)70(53(40-89)116-76)120-77-67(107)65(105)69(54(41-90)117-77)119-75-58(84-45(4)92)71(63(103)55(118-75)43-114-81(79(109)110)35-48(94)57(83-44(3)91)72(122-81)60(100)50(96)37-86)121-78-68(108)74(62(102)52(39-88)115-78)124-82(80(111)112)36-49(95)59(99)73(123-82)61(101)51(97)38-87/h31,33,46-55,57-78,86-90,93-97,99-108H,5-30,32,34-43H2,1-4H3,(H,83,91)(H,84,92)(H,85,98)(H,109,110)(H,111,112)/b33-31+/t46-,47+,48-,49-,50+,51+,52+,53+,54+,55+,57+,58+,59+,60+,61+,62-,63-,64+,65+,66+,67+,68+,69-,70+,71+,72+,73+,74-,75-,76+,77-,78-,81+,82-/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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
124
Rings
6
Aromatic Rings
0
Rotatable Bonds
58
Van der Waals Molecular Volume
1712.97
Topological Polar Surface Area
689.68
Hydrogen Bond Donors
25
Hydrogen Bond Acceptors
39
logP
7.72
Molar Refractivity
449.03
Admin
Created at
-
Updated at
26th Jul 2021