Structure Database (LMSD)
Systematic Name
Galα1-3(Fucα1-2)Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0506AZ03
Formula
Exact Mass
Calculate m/z
1225.791079
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)
INBDLEPFHNEWCV-DTOCQQNOSA-N
InChi (Click to copy)
InChI=1S/C62H115NO22/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-46(68)63-41(42(67)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2)39-78-59-55(77)52(74)56(45(38-66)82-59)83-62-58(85-60-53(75)50(72)47(69)40(3)79-60)57(49(71)44(37-65)81-62)84-61-54(76)51(73)48(70)43(36-64)80-61/h32,34,40-45,47-62,64-67,69-77H,4-31,33,35-39H2,1-3H3,(H,63,68)/b34-32+/t40-,41+,42-,43-,44-,45-,47-,48+,49+,50-,51+,52-,53+,54-,55-,56-,57+,58-,59-,60-,61-,62+/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]3O)[C@H]2O[C@H]2O[C@H](C)[C@@H](O)[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
85
Rings
4
Aromatic Rings
0
Rotatable Bonds
45
Van der Waals Molecular Volume
1230.82
Topological Polar Surface Area
374.21
Hydrogen Bond Donors
14
Hydrogen Bond Acceptors
22
logP
10.89
Molar Refractivity
326.37
Admin
Created at
-
Updated at
26th Jul 2021