Structure Database (LMSD)
Common Name
GalNAc-GD1a(Neu5Gc/Neu5Ac)(d18:1/20:0)
Systematic Name
GalNAcβ1-4(NeuGcα2-3)Galβ1-3GalNAcβ1-4(NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0601CA03
Formula
Exact Mass
Calculate m/z
2084.07767
Sum Composition
Status
Active (generated by computational methods)
No other lipid differing only in stereochemistry/bond geometry found
3D model of GalNAc-GD1a(Neu5Gc/Neu5Ac)(d18:1/20:0)
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)
CBWSBFOSWFZQEC-MPXYSZGLSA-N
InChi (Click to copy)
InChI=1S/C94H165N5O45/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-63(116)98-52(53(111)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)48-131-88-75(124)74(123)78(60(44-104)134-88)137-89-76(125)84(143-93(91(127)128)38-54(112)65(95-49(3)108)82(141-93)69(118)56(114)40-100)80(62(46-106)135-89)139-87-68(97-51(5)110)81(72(121)59(43-103)133-87)140-90-77(126)85(79(61(45-105)136-90)138-86-67(96-50(4)109)73(122)71(120)58(42-102)132-86)144-94(92(129)130)39-55(113)66(99-64(117)47-107)83(142-94)70(119)57(115)41-101/h34,36,52-62,65-90,100-107,111-115,118-126H,6-33,35,37-48H2,1-5H3,(H,95,108)(H,96,109)(H,97,110)(H,98,116)(H,99,117)(H,127,128)(H,129,130)/b36-34+/t52-,53+,54-,55-,56+,57+,58+,59+,60+,61+,62+,65+,66+,67+,68+,69+,70+,71-,72-,73+,74+,75+,76+,77+,78+,79-,80-,81+,82+,83+,84+,85+,86-,87-,88+,89-,90-,93-,94-/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)CO)[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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
144
Rings
7
Aromatic Rings
0
Rotatable Bonds
66
Van der Waals Molecular Volume
1977.67
Topological Polar Surface Area
808.87
Hydrogen Bond Donors
29
Hydrogen Bond Acceptors
45
logP
7.58
Molar Refractivity
519.04
Admin
Created at
-
Updated at
26th Jul 2021