Structure Database (LMSD)

Common Name
Fucoxanthinol 3-myristoleate
Systematic Name
Fucoxanthinol 3-(9Z)-tetradecenoate
Synonyms
  • FOH-3-C14:1
  • FOH14:1
LM ID
LMPR01070308
Formula
C54H80O6
Exact Mass
Calculate m/z
824.59549
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)
WLIMRWNKDQUCDB-JKORXHOLSA-N
InChi (Click to copy)
InChI=1S/C54H80O6/c1-12-13-14-15-16-17-18-19-20-21-22-33-49(57)59-46-38-51(8,9)54(53(11,39-46)60-54)40-47(56)44(5)32-26-31-42(3)28-24-23-27-41(2)29-25-30-43(4)34-35-48-50(6,7)36-45(55)37-52(48,10)58/h15-16,23-32,34,45-46,55,58H,12-14,17-22,33,36-40H2,1-11H3/b16-15-,24-23+,29-25+,31-26+,41-27+,42-28+,43-30+,44-32+/t35-,45-,46-,52+,53+,54-/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(CCCCCCC/C=C\CCCC)=O)CC2(C)C

Other Databases

CHEBI ID
187868
PubChem CID
162370953

Calculated Physicochemical Properties

Heavy Atoms 60
Rings 3
Aromatic Rings 0
Rotatable Bonds 23
Van der Waals Molecular Volume 926.74
Topological Polar Surface Area 96.36
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 14.58
Molar Refractivity 251.97

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Created at
-
Updated at
15th Jul 2019