Structure Database (LMSD)
Common Name
Neu5Ac)GD1a(d18:1/22:0)
Systematic Name
KDNα2-3Galβ1-3GalNAcβ1-4(NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0601CB04
Formula
Exact Mass
Calculate m/z
1852.008132
Sum Composition
Status
Active (generated by computational methods)
3D model of Neu5Ac)GD1a(d18:1/22:0)
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)
GKJNARLJIQZRPI-QSVSJOCSSA-N
InChi (Click to copy)
InChI=1S/C86H153N3O39/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-60(103)89-50(51(98)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)47-117-80-69(110)68(109)72(58(45-94)120-80)122-82-71(112)78(128-85(83(113)114)39-52(99)61(87-48(3)96)75(125-85)64(105)54(101)41-90)73(59(46-95)121-82)123-79-62(88-49(4)97)74(66(107)56(43-92)118-79)124-81-70(111)77(67(108)57(44-93)119-81)127-86(84(115)116)40-53(100)63(104)76(126-86)65(106)55(102)42-91/h35,37,50-59,61-82,90-95,98-102,104-112H,5-34,36,38-47H2,1-4H3,(H,87,96)(H,88,97)(H,89,103)(H,113,114)(H,115,116)/b37-35+/t50-,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-,85-,86-/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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
128
Rings
6
Aromatic Rings
0
Rotatable Bonds
62
Van der Waals Molecular Volume
1782.17
Topological Polar Surface Area
689.68
Hydrogen Bond Donors
25
Hydrogen Bond Acceptors
39
logP
9.28
Molar Refractivity
467.49
Admin
Created at
-
Updated at
26th Jul 2021