Structure Database (LMSD)
Common Name
Neu5Ac)GD1a(d18:1/24:0)
Systematic Name
KDNα2-3Galβ1-3GalNAcβ1-4(NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/24:0)
Synonyms
LM ID
LMSP0601CB05
Formula
Exact Mass
Calculate m/z
1880.039432
Sum Composition
Status
Active (generated by computational methods)
3D model of Neu5Ac)GD1a(d18:1/24:0)
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
ZHAMHIVCTBJSJE-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(130-87(85(115)116)41-54(101)63(89-50(3)98)77(127-87)66(107)56(103)43-92)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)129-88(86(117)118)42-55(102)65(106)78(128-88)67(108)57(104)44-93/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](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(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
References
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