Structure Database (LMSD)
Systematic Name
9-OAc-NeuAcα2-3Galβ1-3GalNAcβ1-4(NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms
LM ID
LMSP0601CK01
Formula
Exact Mass
Calculate m/z
1850.951346
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
Biological Context
String Representations
InChiKey (Click to copy)
GCYPECJSHOYWPA-WQKMWTMKSA-N
InChi (Click to copy)
InChI=1S/C84H146N4O40/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-49(98)48(88-58(103)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)42-117-78-67(109)66(108)70(56(40-92)120-78)122-80-69(111)76(128-84(82(114)115)36-51(100)59(85-44(3)94)73(125-84)62(104)52(101)37-89)71(57(41-93)121-80)123-77-61(87-46(5)96)72(64(106)54(38-90)118-77)124-79-68(110)75(65(107)55(39-91)119-79)127-83(81(112)113)35-50(99)60(86-45(4)95)74(126-83)63(105)53(102)43-116-47(6)97/h31,33,48-57,59-80,89-93,98-102,104-111H,7-30,32,34-43H2,1-6H3,(H,85,94)(H,86,95)(H,87,96)(H,88,103)(H,112,113)(H,114,115)/b33-31+/t48-,49+,50-,51-,52+,53+,54+,55+,56+,57+,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]([C@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O[C@]5(O[C@@]([H])([C@H](O)[C@H](O)COC(=O)C)[C@H](NC(=O)C)[C@@H](O)C5)C(O)=O)[C@@H](O)[C@@H](CO)O4)[C@H]3NC(=O)C)CO)[C@H](O[C@@]3(C(=O)O)O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C3)[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
128
Rings
6
Aromatic Rings
0
Rotatable Bonds
59
Van der Waals Molecular Volume
1762.08
Topological Polar Surface Area
704.62
Hydrogen Bond Donors
24
Hydrogen Bond Acceptors
44
logP
7.65
Molar Refractivity
460.94
Admin
Created at
-
Updated at
27th Aug 2021