Structure Database (LMSD)
Systematic Name
Galβ1-4GlcNAcβ1-3(GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0505AN04
Formula
Exact Mass
Calculate m/z
1879.055416
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)
BFZXETDJAIBBQO-JYBLTUKBSA-N
InChi (Click to copy)
InChI=1S/C88H158N4O38/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-60(103)92-51(52(102)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)46-117-85-74(114)72(112)79(58(45-98)124-85)128-87-75(115)80(66(106)55(42-95)121-87)129-83-63(91-50(5)101)70(110)78(57(44-97)123-83)127-88-76(116)81(67(107)59(125-88)47-118-82-61(89-48(3)99)68(108)64(104)53(40-93)119-82)130-84-62(90-49(4)100)69(109)77(56(43-96)122-84)126-86-73(113)71(111)65(105)54(41-94)120-86/h36,38,51-59,61-88,93-98,102,104-116H,6-35,37,39-47H2,1-5H3,(H,89,99)(H,90,100)(H,91,101)(H,92,103)/b38-36+/t51-,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]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]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(=O)C)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(=O)C)[C@H]4O)[C@H](O)[C@H]3NC(=O)C)[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
130
Rings
7
Aromatic Rings
0
Rotatable Bonds
60
Van der Waals Molecular Volume
1809.26
Topological Polar Surface Area
664.71
Hydrogen Bond Donors
24
Hydrogen Bond Acceptors
38
logP
9.98
Molar Refractivity
479.35
Admin
Created at
-
Updated at
26th Jul 2021