Structure Database (LMSD)
Systematic Name
Fucα1-3GlcNAcβ1-3Galβ1-3GalNAcβ1-4(NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0601BT04
Formula
Exact Mass
Calculate m/z
1951.076546
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)
FDQFWQHFXDSFCU-BWFQJNQZSA-N
InChi (Click to copy)
InChI=1S/C91H162N4O40/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-62(108)95-53(54(105)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)48-122-86-74(117)72(115)77(60(46-100)127-86)129-89-76(119)83(135-91(90(120)121)41-55(106)63(92-50(4)102)81(134-91)67(110)56(107)42-96)78(61(47-101)128-89)130-84-64(93-51(5)103)80(69(112)57(43-97)124-84)132-88-75(118)82(70(113)59(45-99)126-88)133-85-65(94-52(6)104)79(68(111)58(44-98)125-85)131-87-73(116)71(114)66(109)49(3)123-87/h37,39,49,53-61,63-89,96-101,105-107,109-119H,7-36,38,40-48H2,1-6H3,(H,92,102)(H,93,103)(H,94,104)(H,95,108)(H,120,121)/b39-37+/t49-,53+,54-,55+,56-,57-,58-,59-,60-,61-,63-,64-,65-,66-,67-,68-,69+,70+,71-,72-,73+,74-,75-,76-,77-,78+,79-,80-,81-,82+,83-,84+,85+,86-,87-,88+,89+,91+/m1/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@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@H]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]5NC(=O)C)[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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
135
Rings
7
Aromatic Rings
0
Rotatable Bonds
62
Van der Waals Molecular Volume
1876.10
Topological Polar Surface Area
702.01
Hydrogen Bond Donors
25
Hydrogen Bond Acceptors
40
logP
10.21
Molar Refractivity
495.16
Admin
Created at
-
Updated at
26th Jul 2021