Structure Database (LMSD)
Systematic Name
NeuGcα2-3Galβ1-3GalNAcβ1-4(NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0601CV02
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)
LNCWZKUAJDHNTG-UEOVPOJASA-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(103)87-47(48(98)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)44-117-78-67(110)66(109)70(55(41-93)120-78)122-80-69(112)76(128-84(82(115)116)35-49(99)59(85-45(3)96)73(125-84)62(105)51(101)37-89)71(56(42-94)121-80)123-77-61(86-46(4)97)72(64(107)53(39-91)118-77)124-79-68(111)75(65(108)54(40-92)119-79)127-83(81(113)114)36-50(100)60(88-58(104)43-95)74(126-83)63(106)52(102)38-90/h31,33,47-56,59-80,89-95,98-102,105-112H,5-30,32,34-44H2,1-4H3,(H,85,96)(H,86,97)(H,87,103)(H,88,104)(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]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](NC(=O)CO)[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(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
40
logP
7.12
Molar Refractivity
462.53
Admin
Created at
-
Updated at
26th Jul 2021