Structure Database (LMSD)
Systematic Name
NeuAcα2-6Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms
LM ID
LMSP0601EH01
Formula
Exact Mass
Calculate m/z
1882.977561
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)
GNNIAVNPPPFUIB-YWSZMLJXSA-N
InChi (Click to copy)
InChI=1S/C85H150N4O41/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-47(99)46(89-56(102)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)41-117-80-69(112)67(110)74(54(40-95)123-80)127-83-71(114)77(63(106)51(37-92)120-83)129-79-59(88-45(5)98)65(108)73(53(39-94)122-79)126-82-70(113)76(62(105)50(36-91)119-82)128-78-58(87-44(4)97)64(107)72(52(38-93)121-78)125-81-68(111)66(109)61(104)55(124-81)42-118-85(84(115)116)34-48(100)57(86-43(3)96)75(130-85)60(103)49(101)35-90/h30,32,46-55,57-83,90-95,99-101,103-114H,6-29,31,33-42H2,1-5H3,(H,86,96)(H,87,97)(H,88,98)(H,89,102)(H,115,116)/b32-30+/t46-,47+,48-,49+,50+,51+,52+,53+,54+,55+,57+,58+,59+,60+,61-,62-,63-,64+,65+,66-,67+,68+,69+,70+,71+,72+,73+,74+,75+,76-,77-,78-,79-,80+,81-,82-,83-,85+/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](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO[C@]7(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C7)C(O)=O)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(=O)C)[C@H]4O)[C@H](O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
130
Rings
7
Aromatic Rings
0
Rotatable Bonds
57
Van der Waals Molecular Volume
1781.09
Topological Polar Surface Area
722.24
Hydrogen Bond Donors
26
Hydrogen Bond Acceptors
41
logP
7.13
Molar Refractivity
469.36
Admin
Created at
-
Updated at
26th Jul 2021