Structure Database (LMSD)

Common Name
Fucoxanthinol 3-palmitate
Systematic Name
Fucoxanthinol 3-hexadecanoate
Synonyms
  • FOH-3-C16:0
  • FOH16:0
LM ID
LMPR01070305
Formula
C56H86O6
Exact Mass
Calculate m/z
854.64244
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C40 isoprenoids (tetraterpenes) [PR0107]

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)
DOOSGBSANNYKHN-AKGADZGASA-N
InChi (Click to copy)
InChI=1S/C56H86O6/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-35-51(59)61-48-40-53(8,9)56(55(11,41-48)62-56)42-49(58)46(5)34-28-33-44(3)30-26-25-29-43(2)31-27-32-45(4)36-37-50-52(6,7)38-47(57)39-54(50,10)60/h25-34,36,47-48,57,60H,12-24,35,38-42H2,1-11H3/b26-25+,31-27+,33-28+,43-29+,44-30+,45-32+,46-34+/t37-,47-,48-,54+,55+,56-/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(CCCCCCCCCCCCCCC)=O)CC2(C)C

Other Databases

PubChem CID
171121463

Calculated Physicochemical Properties

Heavy Atoms 62
Rings 3
Aromatic Rings 0
Rotatable Bonds 26
Van der Waals Molecular Volume 963.98
Topological Polar Surface Area 96.36
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 15.59
Molar Refractivity 261.30

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Created at
-
Updated at
15th Jul 2019