Structure Database (LMSD)
Common Name
FMC-5(d18:1/22:0)
Systematic Name
N-(docosanoyl)-1-β-(2',3',4',6'-tetra-O-acetyl-galactosyl)-3-O-acetyl-sphing-4-enine
Synonyms
- 3-O-acetyl-sphingosine-2,3,4,6-tetra-O-acetyl-GalCer(d18:1/22:0)
LM ID
LMSP05010034
Formula
Exact Mass
Calculate m/z
993.711644
Abbrev Chains
FMC-5 18:1;O2/22:0
Status
Active
3D model of FMC-5(d18:1/22:0)
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
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Rattus norvegicus
(#10116)
Mammalia
(#40674)
Novel myelin penta- and hexa-acetyl-galactosyl-ceramides: structural characterization and immunoreactivity in cerebrospinal fluid.,
J Lipid Res, 2010
J Lipid Res, 2010
Pubmed ID:
20154333
DOI:
10.1194/jlr.M001396
String Representations
InChiKey (Click to copy)
BDPASYIZEHXBLJ-SLYLSTMUSA-N
InChi (Click to copy)
InChI=1S/C56H99NO13/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-52(63)57-49(50(66-45(4)59)40-38-36-34-32-30-28-21-19-17-15-13-11-9-2)42-65-56-55(69-48(7)62)54(68-47(6)61)53(67-46(5)60)51(70-56)43-64-44(3)58/h38,40,49-51,53-56H,8-37,39,41-43H2,1-7H3,(H,57,63)/b40-38+/t49-,50+,51+,53-,54-,55+,56+/m0/s1
SMILES (Click to copy)
[C@](CO[C@H]1[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H](COC(=O)C)O1)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(OC(C)=O)/C=C/CCCCCCCCCCCCC
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
70
Rings
1
Aromatic Rings
0
Rotatable Bonds
49
Van der Waals Molecular Volume
1071.79
Topological Polar Surface Area
181.13
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
14
logP
15.16
Molar Refractivity
278.19
Admin
Created at
-
Updated at
27th Jul 2021