Structure Database (LMSD)
Systematic Name
GalNAcα1-3GalNAcβ1-3(GalNAcβ1-4)Galα1-4Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0502BB03
Formula
Exact Mass
Calculate m/z
1688.971291
Sum Composition
Status
Active (generated by computational methods)
No other lipid differing only in stereochemistry/bond geometry found
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)
POFKYNLXKRDKJC-QPQFWLPPSA-N
InChi (Click to copy)
InChI=1S/C80H144N4O33/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-56(95)84-48(49(94)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)44-106-78-67(103)65(101)70(53(41-88)110-78)113-79-68(104)66(102)71(54(42-89)111-79)114-80-69(105)74(72(55(43-90)112-80)115-75-57(81-45(3)91)63(99)60(96)50(38-85)107-75)117-77-59(83-47(5)93)73(62(98)52(40-87)109-77)116-76-58(82-46(4)92)64(100)61(97)51(39-86)108-76/h34,36,48-55,57-80,85-90,94,96-105H,6-33,35,37-44H2,1-5H3,(H,81,91)(H,82,92)(H,83,93)(H,84,95)/b36-34+/t48-,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+/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]3O[C@H](CO)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(=O)C)[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](O)[C@H]5NC(=O)C)[C@H]4NC(=O)C)[C@H]3O)[C@H](O)[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
117
Rings
6
Aromatic Rings
0
Rotatable Bonds
55
Van der Waals Molecular Volume
1639.27
Topological Polar Surface Area
583.49
Hydrogen Bond Donors
21
Hydrogen Bond Acceptors
33
logP
9.66
Molar Refractivity
434.43
Admin
Created at
-
Updated at
26th Jul 2021