Structure Database (LMSD)
Systematic Name
Galβ1-4GlcNAcβ1-3Galβ1-3GalNAcβ1-4(NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0601BU03
Formula
Exact Mass
Calculate m/z
1939.040161
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)
IUUUQSSLGWYVRV-ARVQXTCOSA-N
InChi (Click to copy)
InChI=1S/C89H158N4O41/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-60(107)93-50(51(104)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)46-121-84-72(116)70(114)76(58(44-99)126-84)129-87-74(118)81(134-89(88(119)120)38-52(105)61(90-47(3)101)79(133-89)64(108)53(106)39-94)77(59(45-100)127-87)130-83-63(92-49(5)103)78(66(110)55(41-96)122-83)131-86-73(117)80(67(111)56(42-97)124-86)132-82-62(91-48(4)102)68(112)75(57(43-98)125-82)128-85-71(115)69(113)65(109)54(40-95)123-85/h34,36,50-59,61-87,94-100,104-106,108-118H,6-33,35,37-46H2,1-5H3,(H,90,101)(H,91,102)(H,92,103)(H,93,107)(H,119,120)/b36-34+/t50-,51+,52-,53+,54+,55+,56+,57+,58+,59+,61+,62+,63+,64+,65-,66-,67-,68+,69-,70+,71+,72+,73+,74+,75+,76+,77-,78+,79+,80-,81+,82-,83-,84+,85-,86-,87-,89-/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](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(=O)C)[C@H]4O)[C@H]3NC(=O)C)[C@H](O[C@]3(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C3)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
134
Rings
7
Aromatic Rings
0
Rotatable Bonds
61
Van der Waals Molecular Volume
1850.29
Topological Polar Surface Area
722.24
Hydrogen Bond Donors
26
Hydrogen Bond Acceptors
41
logP
8.69
Molar Refractivity
487.83
Admin
Created at
-
Updated at
26th Jul 2021