Structure Database (LMSD)
Systematic Name
Galβ1-3(Fucα2-3GlcNAcβ1-6)GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))
Synonyms
LM ID
LMSP0502BJ07
Formula
Exact Mass
Calculate m/z
1848.049602
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)
WQWZKNNUXLAKIN-AJTVFSHMSA-N
InChi (Click to copy)
InChI=1S/C88H157N3O37/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-60(100)91-52(53(99)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)47-115-85-73(111)70(108)76(57(45-95)121-85)125-87-74(112)71(109)77(58(46-96)122-87)126-88-75(113)80(66(104)56(44-94)120-88)128-84-62(90-51(5)98)79(127-86-72(110)68(106)64(102)54(42-92)119-86)67(105)59(123-84)48-116-83-61(89-50(4)97)78(65(103)55(43-93)118-83)124-81-69(107)63(101)49(3)117-82(81)114/h20-21,38,40,49,52-59,61-88,92-96,99,101-114H,6-19,22-37,39,41-48H2,1-5H3,(H,89,97)(H,90,98)(H,91,100)/b21-20-,40-38+/t49-,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-,88+/m0/s1
SMILES (Click to copy)
[C@](CO[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]3[C@H](O)[C@@H](O[C@H]4[C@@H]([C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O5)[C@@H](O)[C@@H](CO[C@H]5[C@@H]([C@@H](O[C@@H]6[C@H](O)O[C@@H](C)[C@@H](O)[C@H]6O)[C@H](O)[C@@H](CO)O5)NC(=O)C)O4)NC(C)=O)[C@@H](O)[C@@H](CO)O3)[C@@H](CO)O2)[C@@H](CO)O1)([H])(NC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
128
Rings
7
Aromatic Rings
0
Rotatable Bonds
59
Van der Waals Molecular Volume
1789.47
Topological Polar Surface Area
635.61
Hydrogen Bond Donors
23
Hydrogen Bond Acceptors
40
logP
11.13
Molar Refractivity
474.99
Admin
Created at
-
Updated at
4th Aug 2021