Structure Database (LMSD)

Common Name
FMC-5(d18:1/18:0)
Systematic Name
N-(octadecanoyl)-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(d18:1/18:0)
LM ID
LMSP05010032
Formula
C52H91NO13
Exact Mass
Calculate m/z
937.649044
Abbrev Chains
FMC-5 18:1;O2/18:0
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)
RIDMJLCJAOSXBE-SVSVETLOSA-N
InChi (Click to copy)
InChI=1S/C52H91NO13/c1-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-48(59)53-45(46(62-41(4)55)36-34-32-30-28-26-24-21-19-17-15-13-11-9-2)38-61-52-51(65-44(7)58)50(64-43(6)57)49(63-42(5)56)47(66-52)39-60-40(3)54/h34,36,45-47,49-52H,8-33,35,37-39H2,1-7H3,(H,53,59)/b36-34+/t45-,46+,47+,49-,50-,51+,52+/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(CCCCCCCCCCCCCCCCC)=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
52931243

Calculated Physicochemical Properties

Heavy Atoms 66
Rings 1
Aromatic Rings 0
Rotatable Bonds 45
Van der Waals Molecular Volume 1002.59
Topological Polar Surface Area 181.13
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 14
logP 13.60
Molar Refractivity 259.72

Admin

Created at
-
Updated at
27th Jul 2021