Structure Database (LMSD)
Systematic Name
NeuGcα2-8NeuGcα2-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:0)
Synonyms
LM ID
LMSP0601FG05
Formula
Exact Mass
Calculate m/z
1953.055811
Sum Composition
Status
Computationally Generated
3D model of
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)
RSIRYCYSRNHZLB-RYZVTRFOSA-N
InChi (Click to copy)
InChI=1S/C90H160N4O41/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-62(108)92-52(53(104)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)50-124-84-74(117)73(116)78(61(47-100)128-84)130-85-75(118)81(69(112)57(43-96)125-85)131-83-67(91-51(3)103)72(115)77(60(46-99)127-83)129-86-76(119)82(70(113)58(44-97)126-86)135-90(88(122)123)41-55(106)66(94-64(110)49-102)80(134-90)71(114)59(45-98)132-89(87(120)121)40-54(105)65(93-63(109)48-101)79(133-89)68(111)56(107)42-95/h36,38,52-61,65-86,95-102,104-107,111-119H,4-35,37,39-50H2,1-3H3,(H,91,103)(H,92,108)(H,93,109)(H,94,110)(H,120,121)(H,122,123)/b38-36+/t52-,53+,54-,55-,56+,57+,58+,59+,60+,61+,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]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O[C@H]1[C@H](NC(C)=O)[C@@H](O)[C@H]([C@@H](CO)O1)O[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O[C@]1(C(=O)O)C[C@@H]([C@H]([C@]([C@@H]([C@@H](CO)O[C@]2(C(=O)O)C[C@@H]([C@H]([C@]([C@@H]([C@@H](CO)O)O)(O2)[H])NC(CO)=O)O)O)(O1)[H])NC(CO)=O)O)O)CO)O)O)O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
135
Rings
6
Aromatic Rings
0
Rotatable Bonds
67
Van der Waals Molecular Volume
1877.31
Topological Polar Surface Area
739.01
Hydrogen Bond Donors
27
Hydrogen Bond Acceptors
45
logP
8.72
Molar Refractivity
492.13
Admin
Created at
-
Updated at
27th Aug 2021