Structure Database (LMSD)
Systematic Name
NeuGcα2-3Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0601EO02
Formula
Exact Mass
Calculate m/z
1927.003776
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)
NSWJSTBDTGBVFS-RDQDCZQRSA-N
InChi (Click to copy)
InChI=1S/C87H154N4O42/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-57(105)90-47(48(102)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)44-120-82-69(114)68(113)75(56(42-98)126-82)129-84-71(116)78(64(109)52(38-94)122-84)131-80-60(88-45(3)100)66(111)73(54(40-96)124-80)127-83-70(115)77(63(108)51(37-93)121-83)130-81-61(89-46(4)101)67(112)74(55(41-97)125-81)128-85-72(117)79(65(110)53(39-95)123-85)133-87(86(118)119)35-49(103)59(91-58(106)43-99)76(132-87)62(107)50(104)36-92/h31,33,47-56,59-85,92-99,102-104,107-117H,5-30,32,34-44H2,1-4H3,(H,88,100)(H,89,101)(H,90,105)(H,91,106)(H,118,119)/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-,81-,82+,83-,84-,85-,87-/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@H](O)[C@H](O[C@]7(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)CO)[C@@H](O)C7)C(O)=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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
133
Rings
7
Aromatic Rings
0
Rotatable Bonds
60
Van der Waals Molecular Volume
1824.48
Topological Polar Surface Area
742.47
Hydrogen Bond Donors
27
Hydrogen Bond Acceptors
42
logP
7.17
Molar Refractivity
480.50
Admin
Created at
-
Updated at
26th Jul 2021