Structure Database (LMSD)

Common Name
Fucoxanthinol 3-stearate
Systematic Name
Fucoxanthinol 3-octadecanoate
Synonyms
  • FOH-3-C18:0
  • FOH18:0
LM ID
LMPR01070306
Formula
Exact Mass
Calculate m/z
882.67374
Status
Active

Classification

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Mactra chinensis (#339787)
Bivalvia (#6544)
Characterization of fucoxanthin and fucoxanthinol esters in the Chinese surf clam, Mactra chinensis.,
J Agric Food Chem, 2007
Pubmed ID: 17263549

String Representations

InChiKey (Click to copy)
ODKBMCWKCHAWPO-PCCRAXQESA-N
InChi (Click to copy)
InChI=1S/C58H90O6/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-37-53(61)63-50-42-55(8,9)58(57(11,43-50)64-58)44-51(60)48(5)36-30-35-46(3)32-28-27-31-45(2)33-29-34-47(4)38-39-52-54(6,7)40-49(59)41-56(52,10)62/h27-36,38,49-50,59,62H,12-26,37,40-44H2,1-11H3/b28-27+,33-29+,35-30+,45-31+,46-32+,47-34+,48-36+/t39-,49-,50-,56+,57+,58-/m0/s1
SMILES (Click to copy)
[C@@]12(CC(=O)/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=[C@@]=C3[C@@](O)(C)C[C@@H](O)CC3(C)C)O[C@]1(C)C[C@@H](OC(CCCCCCCCCCCCCCCCC)=O)CC2(C)C

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 64
Rings 3
Aromatic Rings 0
Rotatable Bonds 28
Van der Waals Molecular Volume 998.58
Topological Polar Surface Area 96.36
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 16.37
Molar Refractivity 270.54

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Created at
-
Updated at
15th Jul 2019