Structure Database (LMSD)
Systematic Name
Fucα1-2Galβ1-3GalNAcβ1-3Galα1-3Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms
LM ID
LMSP0506BB01
Formula
Exact Mass
Calculate m/z
1534.860678
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)
BLVGPXHDZIMDNS-VOYZDMRXSA-N
InChi (Click to copy)
InChI=1S/C72H130N2O32/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-42(81)41(74-48(82)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)38-95-68-59(92)57(90)62(47(37-79)101-68)102-70-61(94)65(54(87)46(36-78)98-70)105-71-60(93)64(53(86)45(35-77)99-71)104-67-49(73-40(4)80)63(52(85)44(34-76)97-67)103-72-66(56(89)51(84)43(33-75)100-72)106-69-58(91)55(88)50(83)39(3)96-69/h29,31,39,41-47,49-72,75-79,81,83-94H,5-28,30,32-38H2,1-4H3,(H,73,80)(H,74,82)/b31-29+/t39-,41+,42-,43-,44-,45-,46-,47-,49-,50-,51+,52+,53+,54+,55-,56+,57-,58+,59-,60-,61-,62-,63-,64+,65+,66-,67+,68-,69-,70+,71-,72+/m1/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](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]5O[C@H]5O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(=O)C)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
106
Rings
6
Aromatic Rings
0
Rotatable Bonds
48
Van der Waals Molecular Volume
1475.36
Topological Polar Surface Area
545.52
Hydrogen Bond Donors
20
Hydrogen Bond Acceptors
32
logP
8.55
Molar Refractivity
390.86
Admin
Created at
-
Updated at
26th Jul 2021