Structure Database (LMSD)
Systematic Name
Fucα2-3(Galβ1-4)GlcNAcβ1-6GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/24:0)
Synonyms
LM ID
LMSP0502BI05
Formula
Exact Mass
Calculate m/z
1850.065252
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)
BKONDUNRCLMKMS-GRUOVUCZSA-N
InChi (Click to copy)
InChI=1S/C88H159N3O37/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(56(44-94)121-85)125-87-74(112)71(109)77(57(45-95)122-87)126-88-75(113)80(66(104)55(43-93)119-88)128-84-61(89-50(4)97)67(105)65(103)59(123-84)48-116-83-62(90-51(5)98)79(124-81-69(107)63(101)49(3)117-82(81)114)78(58(46-96)120-83)127-86-72(110)68(106)64(102)54(42-92)118-86/h38,40,49,52-59,61-88,92-96,99,101-114H,6-37,39,41-48H2,1-5H3,(H,89,97)(H,90,98)(H,91,100)/b40-38+/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](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]6[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O6)[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(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
128
Rings
7
Aromatic Rings
0
Rotatable Bonds
60
Van der Waals Molecular Volume
1792.11
Topological Polar Surface Area
635.61
Hydrogen Bond Donors
23
Hydrogen Bond Acceptors
40
logP
11.36
Molar Refractivity
475.08
Admin
Created at
-
Updated at
4th Aug 2021