Structure Database (LMSD)
Common Name
GalNAc-GD1a(d18:1/16:0)
Systematic Name
GalNAcβ1-4(NeuAcα2-3)Galβ1-3GalNAcβ1-4(NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms
LM ID
LMSP0601BG01
Formula
Exact Mass
Calculate m/z
2012.020155
Sum Composition
Status
Active (generated by computational methods)
3D model of GalNAc-GD1a(d18:1/16:0)
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)
AXPOZNNDGVUPRX-QVDLEGHOSA-N
InChi (Click to copy)
InChI=1S/C90H157N5O44/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-50(107)49(95-60(112)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)44-126-84-71(119)70(118)74(57(41-100)129-84)132-85-72(120)80(138-89(87(122)123)35-51(108)61(91-45(3)103)78(136-89)65(113)53(110)37-96)76(59(43-102)130-85)134-83-64(94-48(6)106)77(68(116)56(40-99)128-83)135-86-73(121)81(75(58(42-101)131-86)133-82-63(93-47(5)105)69(117)67(115)55(39-98)127-82)139-90(88(124)125)36-52(109)62(92-46(4)104)79(137-90)66(114)54(111)38-97/h31,33,49-59,61-86,96-102,107-111,113-121H,7-30,32,34-44H2,1-6H3,(H,91,103)(H,92,104)(H,93,105)(H,94,106)(H,95,112)(H,122,123)(H,124,125)/b33-31+/t49-,50+,51-,52-,53+,54+,55+,56+,57+,58+,59+,61+,62+,63+,64+,65+,66+,67-,68-,69+,70+,71+,72+,73+,74+,75-,76-,77+,78+,79+,80+,81+,82-,83-,84+,85-,86-,89-,90-/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]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(=O)C)[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](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
References
Calculated Physicochemical Properties
Heavy Atoms
139
Rings
7
Aromatic Rings
0
Rotatable Bonds
61
Van der Waals Molecular Volume
1899.68
Topological Polar Surface Area
788.64
Hydrogen Bond Donors
28
Hydrogen Bond Acceptors
44
logP
6.77
Molar Refractivity
498.67
Admin
Created at
-
Updated at
26th Jul 2021