Structure Database (LMSD)
Systematic Name
GalNAcβ1-3(GalNAcβ1-4)Galα1-4Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))
Synonyms
LM ID
LMSP0502BC07
Formula
Exact Mass
Calculate m/z
1539.938867
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)
MUCLMJZWJHGHTA-KZUVUUGPSA-N
InChi (Click to copy)
InChI=1S/C76H137N3O28/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-56(88)79-49(50(87)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)46-98-74-65(95)63(93)68(53(43-82)101-74)104-75-66(96)64(94)69(54(44-83)102-75)105-76-67(97)71(107-73-58(78-48(4)86)62(92)60(90)52(42-81)100-73)70(55(45-84)103-76)106-72-57(77-47(3)85)61(91)59(89)51(41-80)99-72/h19-20,37,39,49-55,57-76,80-84,87,89-97H,5-18,21-36,38,40-46H2,1-4H3,(H,77,85)(H,78,86)(H,79,88)/b20-19-,39-37+/t49-,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+/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]4NC(=O)C)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
107
Rings
5
Aromatic Rings
0
Rotatable Bonds
54
Van der Waals Molecular Volume
1527.48
Topological Polar Surface Area
493.40
Hydrogen Bond Donors
18
Hydrogen Bond Acceptors
28
logP
11.31
Molar Refractivity
405.52
Admin
Created at
-
Updated at
26th Jul 2021