Structure Database (LMSD)

Common Name
FMC-5(d18:1/20:0)
Systematic Name
N-(eicosanoyl)-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(d18:1/20:0)
LM ID
LMSP05010033
Formula
Exact Mass
Calculate m/z
965.680344
Abbrev Chains
FMC-5 18:1;O2/20:0
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)
OMUJFJYXMYQZFP-KUKSJSPKSA-N
InChi (Click to copy)
InChI=1S/C54H95NO13/c1-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-50(61)55-47(48(64-43(4)57)38-36-34-32-30-28-26-21-19-17-15-13-11-9-2)40-63-54-53(67-46(7)60)52(66-45(6)59)51(65-44(5)58)49(68-54)41-62-42(3)56/h36,38,47-49,51-54H,8-35,37,39-41H2,1-7H3,(H,55,61)/b38-36+/t47-,48+,49+,51-,52-,53+,54+/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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(OC(C)=O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 68
Rings 1
Aromatic Rings 0
Rotatable Bonds 47
Van der Waals Molecular Volume 1037.19
Topological Polar Surface Area 181.13
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 14
logP 14.38
Molar Refractivity 268.95

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Created at
-
Updated at
27th Jul 2021