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
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
Other Databases
PubChem CID
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