Structure Database (LMSD)
Systematic Name
GalNAcβ1-4(NeuGcα2-3)Galβ1-3GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))
Synonyms
LM ID
LMSP0601BZ07
Formula
Exact Mass
Calculate m/z
1847.029201
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)
PQVYTUBYJNXDLD-TXFOHVPMSA-N
InChi (Click to copy)
InChI=1S/C87H154N4O37/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-61(104)90-52(53(101)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)49-117-83-72(112)70(110)76(58(45-95)120-83)124-84-73(113)71(111)75(59(46-96)121-84)123-82-65(89-51(4)100)78(68(108)57(44-94)119-82)126-85-74(114)80(77(60(47-97)122-85)125-81-64(88-50(3)99)69(109)67(107)56(43-93)118-81)128-87(86(115)116)41-54(102)63(91-62(105)48-98)79(127-87)66(106)55(103)42-92/h19-20,37,39,52-60,63-85,92-98,101-103,106-114H,5-18,21-36,38,40-49H2,1-4H3,(H,88,99)(H,89,100)(H,90,104)(H,91,105)(H,115,116)/b20-19-,39-37+/t52-,53+,54-,55+,56+,57+,58+,59+,60+,63+,64+,65+,66+,67-,68-,69+,70+,71+,72+,73+,74+,75-,76+,77-,78+,79+,80+,81-,82-,83+,84-,85-,87-/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](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(=O)C)[C@H](O[C@]5(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)CO)[C@@H](O)C5)C(O)=O)[C@H]4O)[C@H]3NC(=O)C)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
128
Rings
6
Aromatic Rings
0
Rotatable Bonds
62
Van der Waals Molecular Volume
1790.25
Topological Polar Surface Area
661.25
Hydrogen Bond Donors
24
Hydrogen Bond Acceptors
37
logP
9.74
Molar Refractivity
472.42
Admin
Created at
-
Updated at
26th Jul 2021