Structure Database (LMSD)
Systematic Name
9-OAc-NeuAcα2-3Galβ1-3GalNAcβ1-4(NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/24:0)
Synonyms
LM ID
LMSP0601CK05
Formula
Exact Mass
Calculate m/z
1963.076546
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)
HUEZAENPDCIYST-GWTWKVNKSA-N
InChi (Click to copy)
InChI=1S/C92H162N4O40/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-66(111)96-56(57(106)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)50-125-86-75(117)74(116)78(64(48-100)128-86)130-88-77(119)84(136-92(90(122)123)44-59(108)67(93-52(3)102)81(133-92)70(112)60(109)45-97)79(65(49-101)129-88)131-85-69(95-54(5)104)80(72(114)62(46-98)126-85)132-87-76(118)83(73(115)63(47-99)127-87)135-91(89(120)121)43-58(107)68(94-53(4)103)82(134-91)71(113)61(110)51-124-55(6)105/h39,41,56-65,67-88,97-101,106-110,112-119H,7-38,40,42-51H2,1-6H3,(H,93,102)(H,94,103)(H,95,104)(H,96,111)(H,120,121)(H,122,123)/b41-39+/t56-,57+,58-,59-,60+,61+,62+,63+,64+,65+,67+,68+,69+,70+,71+,72-,73-,74+,75+,76+,77+,78+,79-,80+,81+,82+,83-,84+,85-,86+,87-,88-,91-,92-/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(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
136
Rings
6
Aromatic Rings
0
Rotatable Bonds
67
Van der Waals Molecular Volume
1900.48
Topological Polar Surface Area
704.62
Hydrogen Bond Donors
24
Hydrogen Bond Acceptors
44
logP
10.77
Molar Refractivity
497.87
Admin
Created at
-
Updated at
27th Aug 2021