Structure Database (LMSD)
Systematic Name
NeuAcα2-8NeuGcα2-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0601FH02
Formula
Exact Mass
Calculate m/z
1852.966996
Sum Composition
Status
Active (generated by computational methods)
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)
XWNWBNWFPXGVHH-DLNRXEOHSA-N
InChi (Click to copy)
InChI=1S/C84H148N4O40/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-57(102)87-47(48(98)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)44-117-78-68(110)67(109)72(56(42-94)121-78)123-79-69(111)75(63(105)52(38-90)118-79)124-77-61(86-46(4)97)66(108)71(55(41-93)120-77)122-80-70(112)76(64(106)53(39-91)119-80)128-84(82(115)116)36-50(100)60(88-58(103)43-95)74(127-84)65(107)54(40-92)125-83(81(113)114)35-49(99)59(85-45(3)96)73(126-83)62(104)51(101)37-89/h31,33,47-56,59-80,89-95,98-101,104-112H,5-30,32,34-44H2,1-4H3,(H,85,96)(H,86,97)(H,87,102)(H,88,103)(H,113,114)(H,115,116)/b33-31+/t47-,48+,49-,50-,51+,52+,53+,54+,55+,56+,59+,60+,61+,62+,63-,64-,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75-,76-,77-,78+,79-,80-,83+,84-/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(C)=O)O)O)(O1)[H])NC(CO)=O)O)O)CO)O)O)O)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
128
Rings
6
Aromatic Rings
0
Rotatable Bonds
60
Van der Waals Molecular Volume
1764.72
Topological Polar Surface Area
718.78
Hydrogen Bond Donors
26
Hydrogen Bond Acceptors
44
logP
7.12
Molar Refractivity
462.53
Admin
Created at
-
Updated at
27th Aug 2021