Structure Database (LMSD)
Systematic Name
NeuGcα2-3Galβ1-4GlcNAcβ1-3Galβ1-3GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0601BP03
Formula
Exact Mass
Calculate m/z
1955.035076
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)
UNRTXRJZCGKQTH-DHZCHXMJSA-N
InChi (Click to copy)
InChI=1S/C89H158N4O42/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-59(107)92-49(50(104)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)46-122-84-71(116)69(114)77(57(43-99)127-84)131-85-72(117)70(115)76(58(44-100)128-85)129-83-63(91-48(4)103)78(65(110)53(39-95)123-83)132-86-73(118)80(66(111)54(40-96)124-86)133-82-62(90-47(3)102)68(113)75(56(42-98)126-82)130-87-74(119)81(67(112)55(41-97)125-87)135-89(88(120)121)37-51(105)61(93-60(108)45-101)79(134-89)64(109)52(106)38-94/h33,35,49-58,61-87,94-101,104-106,109-119H,5-32,34,36-46H2,1-4H3,(H,90,102)(H,91,103)(H,92,107)(H,93,108)(H,120,121)/b35-33+/t49-,50+,51-,52+,53+,54+,55+,56+,57+,58+,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@]7(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)CO)[C@@H](O)C7)C(O)=O)[C@H]6O)[C@H](O)[C@H]5NC(=O)C)[C@H]4O)[C@H]3NC(=O)C)[C@H](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
135
Rings
7
Aromatic Rings
0
Rotatable Bonds
62
Van der Waals Molecular Volume
1859.08
Topological Polar Surface Area
742.47
Hydrogen Bond Donors
27
Hydrogen Bond Acceptors
42
logP
7.95
Molar Refractivity
489.73
Admin
Created at
-
Updated at
26th Jul 2021