Structure Database (LMSD)
Systematic Name
9-OAc-NeuAcα2-8NeuAcα2-8NeuAcα2-3Galβ1-4Glcβ-Cer(d18:1/26:0)
Synonyms
LM ID
LMSP0601BK06
Formula
Exact Mass
Calculate m/z
1917.071066
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
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
DHURBSOOGDWOPM-SERGLAHFSA-N
InChi (Click to copy)
InChI=1S/C91H160N4O38/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-68(109)95-58(59(104)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)52-124-84-77(115)76(114)79(67(51-99)126-84)127-85-78(116)83(73(111)64(48-96)125-85)133-91(88(121)122)47-62(107)71(94-56(5)102)82(132-91)75(113)66(50-98)129-90(87(119)120)46-61(106)70(93-55(4)101)81(131-90)74(112)65(49-97)128-89(86(117)118)45-60(105)69(92-54(3)100)80(130-89)72(110)63(108)53-123-57(6)103/h41,43,58-67,69-85,96-99,104-108,110-116H,7-40,42,44-53H2,1-6H3,(H,92,100)(H,93,101)(H,94,102)(H,95,109)(H,117,118)(H,119,120)(H,121,122)/b43-41+/t58-,59+,60-,61-,62-,63+,64+,65+,66+,67+,69+,70+,71+,72+,73-,74+,75+,76+,77+,78+,79+,80+,81+,82+,83-,84+,85-,89+,90+,91-/m0/s1
SMILES (Click to copy)
[C@](CO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@]3(O[C@@]([H])([C@H](O)[C@H](O[C@]4(O[C@@]([H])([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)CO)[C@H](NC(=O)C)[C@@H](O)C4)C(O)=O)CO)[C@H](NC(=O)C)[C@@H](O)C3)C(O)=O)[C@@H](O)[C@@H](CO)O2)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
133
Rings
5
Aromatic Rings
0
Rotatable Bonds
69
Van der Waals Molecular Volume
1875.32
Topological Polar Surface Area
680.93
Hydrogen Bond Donors
23
Hydrogen Bond Acceptors
42
logP
11.51
Molar Refractivity
489.14
Admin
Created at
-
Updated at
27th Aug 2021