Structure Database (LMSD)
Systematic Name
NeuGcα2-3Galβ1-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/26:0)
Synonyms
LM ID
LMSP0601AF06
Formula
Exact Mass
Calculate m/z
1836.049602
Sum Composition
Status
Active (generated by computational methods)
No other lipid differing only in stereochemistry/bond geometry found
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)
NMURYFQNEJUZRH-OCYRWKIHSA-N
InChi (Click to copy)
InChI=1S/C87H157N3O37/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-61(102)89-52(53(99)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)50-116-82-71(110)69(108)75(59(47-95)120-82)122-83-72(111)70(109)76(60(48-96)121-83)123-84-73(112)79(67(106)57(45-93)118-84)125-81-64(88-51(3)98)77(66(105)56(44-92)117-81)124-85-74(113)80(68(107)58(46-94)119-85)127-87(86(114)115)42-54(100)63(90-62(103)49-97)78(126-87)65(104)55(101)43-91/h38,40,52-60,63-85,91-97,99-101,104-113H,4-37,39,41-50H2,1-3H3,(H,88,98)(H,89,102)(H,90,103)(H,114,115)/b40-38+/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](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)CO)[C@@H](O)C6)C(O)=O)[C@H]5O)[C@H]4NC(=O)C)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
127
Rings
6
Aromatic Rings
0
Rotatable Bonds
64
Van der Waals Molecular Volume
1784.53
Topological Polar Surface Area
652.38
Hydrogen Bond Donors
24
Hydrogen Bond Acceptors
37
logP
10.60
Molar Refractivity
470.15
Admin
Created at
-
Updated at
26th Jul 2021