Structure Database (LMSD)
Systematic Name
NeuAcα2-8NeuAcα2-3Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:0)
Synonyms
LM ID
LMSP0601DT05
Formula
Exact Mass
Calculate m/z
1921.065981
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)
IBLNJGVOISKZRW-DABVFIKTSA-N
InChi (Click to copy)
InChI=1S/C90H160N4O39/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-64(108)94-54(55(104)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)50-122-84-74(115)73(114)77(63(49-100)126-84)127-85-75(116)81(70(111)60(46-97)124-85)129-83-67(93-53(5)103)78(69(110)59(45-96)123-83)128-86-76(117)82(71(112)61(47-98)125-86)133-90(88(120)121)43-57(106)66(92-52(4)102)80(132-90)72(113)62(48-99)130-89(87(118)119)42-56(105)65(91-51(3)101)79(131-89)68(109)58(107)44-95/h38,40,54-63,65-86,95-100,104-107,109-117H,6-37,39,41-50H2,1-5H3,(H,91,101)(H,92,102)(H,93,103)(H,94,108)(H,118,119)(H,120,121)/b40-38+/t54-,55+,56-,57-,58+,59+,60+,61+,62+,63+,65+,66+,67+,68+,69-,70-,71-,72+,73+,74+,75+,76+,77+,78+,79+,80+,81-,82-,83-,84+,85-,86-,89+,90-/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](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[C@]6(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C6)C(O)=O)CO)[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]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
133
Rings
6
Aromatic Rings
0
Rotatable Bonds
65
Van der Waals Molecular Volume
1859.73
Topological Polar Surface Area
698.55
Hydrogen Bond Donors
25
Hydrogen Bond Acceptors
43
logP
10.20
Molar Refractivity
488.33
Admin
Created at
-
Updated at
27th Aug 2021