Structure Database (LMSD)
Systematic Name
Fucα1-3GlcNAcβ1-3Galα1-3Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))
Synonyms
LM ID
LMSP0506AV07
Formula
Exact Mass
Calculate m/z
1482.917403
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)
ORBJPAPQRLFMOD-CWAAVCRNSA-N
InChi (Click to copy)
InChI=1S/C74H134N2O27/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-54(83)76-48(49(82)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)45-94-71-63(91)61(89)66(53(44-80)99-71)100-73-65(93)69(59(87)52(43-79)97-73)103-74-64(92)68(58(86)51(42-78)98-74)102-70-55(75-47(4)81)67(57(85)50(41-77)96-70)101-72-62(90)60(88)56(84)46(3)95-72/h19-20,37,39,46,48-53,55-74,77-80,82,84-93H,5-18,21-36,38,40-45H2,1-4H3,(H,75,81)(H,76,83)/b20-19-,39-37+/t46-,48+,49-,50-,51-,52-,53-,55-,56-,57-,58+,59+,60-,61-,62+,63-,64-,65-,66-,67-,68+,69+,70+,71-,72-,73+,74-/m1/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](O[C@H]5O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(=O)C)[C@H]3O)[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
103
Rings
5
Aromatic Rings
0
Rotatable Bonds
52
Van der Waals Molecular Volume
1475.73
Topological Polar Surface Area
464.30
Hydrogen Bond Donors
17
Hydrogen Bond Acceptors
27
logP
11.91
Molar Refractivity
392.02
Admin
Created at
-
Updated at
26th Jul 2021