Structure Database (LMSD)
Common Name
KDN)GD1a(d18:1/24:0)
Systematic Name
NeuAcα2-3Galβ1-3GalNAcβ1-4(KDNα2-3)Galβ1-4Glcβ-Cer(d18:1/24:0)
Synonyms
LM ID
LMSP0601CC05
Formula
Exact Mass
Calculate m/z
1880.039432
Sum Composition
Status
Active (generated by computational methods)
3D model of KDN)GD1a(d18:1/24:0)
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)
DZUYZUWMNPSBQL-OTOCFSPKSA-N
InChi (Click to copy)
InChI=1S/C88H157N3O39/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-62(105)91-52(53(100)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)49-119-82-71(112)70(111)74(60(47-96)122-82)124-84-73(114)80(130-88(86(117)118)42-55(102)65(106)78(128-88)67(108)57(104)44-93)75(61(48-97)123-84)125-81-64(90-51(4)99)76(68(109)58(45-94)120-81)126-83-72(113)79(69(110)59(46-95)121-83)129-87(85(115)116)41-54(101)63(89-50(3)98)77(127-87)66(107)56(103)43-92/h37,39,52-61,63-84,92-97,100-104,106-114H,5-36,38,40-49H2,1-4H3,(H,89,98)(H,90,99)(H,91,105)(H,115,116)(H,117,118)/b39-37+/t52-,53+,54-,55-,56+,57+,58+,59+,60+,61+,63+,64+,65+,66+,67+,68-,69-,70+,71+,72+,73+,74+,75-,76+,77+,78+,79-,80+,81-,82+,83-,84-,87-,88-/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](NC(=O)C)[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](O)[C@@H](O)C3)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
130
Rings
6
Aromatic Rings
0
Rotatable Bonds
64
Van der Waals Molecular Volume
1816.77
Topological Polar Surface Area
689.68
Hydrogen Bond Donors
25
Hydrogen Bond Acceptors
39
logP
10.06
Molar Refractivity
476.73
Admin
Created at
-
Updated at
26th Jul 2021