Structure Database (LMSD)
Systematic Name
NeuAcα1-3Galβ1-4GlcNAcβ1-3Galα1-3Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0601GW04
Formula
Exact Mass
Calculate m/z
1763.992087
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)
AMPPPMDBMNJBDN-ZOFGQMLUSA-N
InChi (Click to copy)
InChI=1S/C83H149N3O36/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-58(98)86-49(50(95)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)46-111-78-67(105)66(104)72(57(45-92)116-78)118-79-69(107)75(63(101)54(42-89)112-79)120-80-68(106)74(62(100)53(41-88)113-80)119-77-60(85-48(4)94)65(103)71(56(44-91)115-77)117-81-70(108)76(64(102)55(43-90)114-81)122-83(82(109)110)39-51(96)59(84-47(3)93)73(121-83)61(99)52(97)40-87/h35,37,49-57,59-81,87-92,95-97,99-108H,5-34,36,38-46H2,1-4H3,(H,84,93)(H,85,94)(H,86,98)(H,109,110)/b37-35+/t49-,50+,51-,52+,53+,54+,55+,56+,57+,59+,60+,61+,62-,63-,64-,65+,66+,67+,68+,69+,70+,71+,72+,73+,74-,75-,76-,77-,78+,79-,80+,81-,83-/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](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@]6(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C6)C(O)=O)[C@H]5O)[C@H](O)[C@H]4NC(=O)C)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
122
Rings
6
Aromatic Rings
0
Rotatable Bonds
59
Van der Waals Molecular Volume
1706.54
Topological Polar Surface Area
632.15
Hydrogen Bond Donors
23
Hydrogen Bond Acceptors
36
logP
9.79
Molar Refractivity
449.78
Admin
Created at
-
Updated at
26th Jul 2021