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
Status
Active
Exact Mass
Calculate m/z
993.711644
Formula
Abbrev Chains
FMC-5 18:1;O2/22:0


Download as...
MDLMOL SDF CSV TSV
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Main

Classification

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

References

Reference
Novel myelin penta- and hexa-acetyl-galactosyl-ceramides:
structural characterization and immunoreactivity in cerebrospinal fluid
Maria Podbielska, Somsankar Dasgupta, Steven B. Levery, Wallace W. Tourtellotte,
Heidi Annuk, Anthony P. Moran, and Edward L. Hogan
J. Lipid Res. 2010 51:(6) 1394-1406

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

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
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Updated at
27th Jul 2021