Structure Database (LMSD)
Systematic Name
Galα1-3Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0505BL04
Formula
Exact Mass
Calculate m/z
1838.028869
Sum Composition
Status
Computationally Generated
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)
GRCJPQPZXLVBNP-DOGVPLBVSA-N
InChi (Click to copy)
InChI=1S/C86H155N3O38/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-58(100)89-49(50(99)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)46-114-82-70(110)68(108)76(57(45-96)121-82)124-86-72(112)78(63(103)53(41-92)118-86)126-81-59(87-47(3)97)65(105)74(55(43-94)119-81)122-84-71(111)77(62(102)52(40-91)116-84)125-80-60(88-48(4)98)66(106)75(56(44-95)120-80)123-85-73(113)79(64(104)54(42-93)117-85)127-83-69(109)67(107)61(101)51(39-90)115-83/h35,37,49-57,59-86,90-96,99,101-113H,5-34,36,38-46H2,1-4H3,(H,87,97)(H,88,98)(H,89,100)/b37-35+/t49-,50+,51+,52+,53+,54+,55+,56+,57+,59+,60+,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-/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](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]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[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
127
Rings
7
Aromatic Rings
0
Rotatable Bonds
59
Van der Waals Molecular Volume
1766.30
Topological Polar Surface Area
655.84
Hydrogen Bond Donors
24
Hydrogen Bond Acceptors
38
logP
9.84
Molar Refractivity
467.75
Admin
Created at
-
Updated at
26th Jul 2021