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
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)
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