Structure Database (LMSD)

Common Name
FMC-6(d18:1/22:0(2-OH))
Systematic Name
N-(2-hydroxy-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/h22:0)
LM ID
LMSP05010038
Formula
C56H99NO14
Exact Mass
Calculate m/z
1009.706559
Abbrev Chains
FMC-6 18:1;O2/22:0;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Simple Glc series [SP0501]

String Representations

InChiKey (Click to copy)
ARMGUVVNRRIQLN-SYWCYPCHSA-N
InChi (Click to copy)
InChI=1S/C56H99NO14/c1-8-10-12-14-16-18-20-22-23-24-25-26-28-29-31-33-35-37-39-49(63)55(64)57-48(50(67-44(4)59)40-38-36-34-32-30-27-21-19-17-15-13-11-9-2)41-66-56-54(70-47(7)62)53(69-46(6)61)52(68-45(5)60)51(71-56)42-65-43(3)58/h38,40,48-54,56,63H,8-37,39,41-42H2,1-7H3,(H,57,64)/b40-38+/t48-,49?,50+,51+,52-,53-,54+,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(C(O)CCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(OC(C)=O)/C=C/CCCCCCCCCCCCC

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
Pubmed ID: 20154333

Other Databases

PubChem CID
52931249

Calculated Physicochemical Properties

Heavy Atoms 71
Rings 1
Aromatic Rings 0
Rotatable Bonds 49
Van der Waals Molecular Volume 1080.58
Topological Polar Surface Area 201.36
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 15
logP 14.41
Molar Refractivity 280.09

Admin

Created at
-
Updated at
27th Jul 2021