Structure Database (LMSD)
Systematic Name
Galα1-3Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0505BL03
Formula
Exact Mass
Calculate m/z
1809.997567
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
Biological Context
String Representations
InChiKey (Click to copy)
QRMCQOORVSGOBJ-ZTDMTXBYSA-N
InChi (Click to copy)
InChI=1S/C84H151N3O38/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-56(98)87-47(48(97)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)44-112-80-68(108)66(106)74(55(43-94)119-80)122-84-70(110)76(61(101)51(39-90)116-84)124-79-57(85-45(3)95)63(103)72(53(41-92)117-79)120-82-69(109)75(60(100)50(38-89)114-82)123-78-58(86-46(4)96)64(104)73(54(42-93)118-78)121-83-71(111)77(62(102)52(40-91)115-83)125-81-67(107)65(105)59(99)49(37-88)113-81/h33,35,47-55,57-84,88-94,97,99-111H,5-32,34,36-44H2,1-4H3,(H,85,95)(H,86,96)(H,87,98)/b35-33+/t47-,48+,49+,50+,51+,52+,53+,54+,55+,57+,58+,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-/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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
125
Rings
7
Aromatic Rings
0
Rotatable Bonds
57
Van der Waals Molecular Volume
1731.70
Topological Polar Surface Area
655.84
Hydrogen Bond Donors
24
Hydrogen Bond Acceptors
38
logP
9.06
Molar Refractivity
458.51
Admin
Created at
-
Updated at
21st Jul 2021