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

Classification

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

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

CHEBI ID
PubChem CID

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

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Created at
-
Updated at
27th Jul 2021