Structure Database (LMSD)

Common Name
Fucoxanthinol 3-(13Z,16Z-docosadienoate)
Systematic Name
Fucoxanthinol 3-(13Z,16Z-docosadienoate)
Synonyms
  • FOH-3-C22:2
  • FOH22:2
LM ID
LMPR01070321
Formula
C62H94O6
Exact Mass
Calculate m/z
934.70504
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
Dreissena rostriformis bugensis (#427924)
Bivalvia (#6544)
Separation and identification of fatty acid esters of algal carotenoid metabolites in the freshwater mussel Dreissena bugensis, by liquid chromatography with ultraviolet/visible wavelength and mass spectrometric detectors in series.,
J Chromatogr A, 2017
Pubmed ID: 28750733

String Representations

InChiKey (Click to copy)
ZUOANNIIIPEKAC-AQSPCOITSA-N
InChi (Click to copy)
InChI=1S/C62H94O6/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-41-57(65)67-54-46-59(8,9)62(61(11,47-54)68-62)48-55(64)52(5)40-34-39-50(3)36-32-31-35-49(2)37-33-38-51(4)42-43-56-58(6,7)44-53(63)45-60(56,10)66/h16-17,19-20,31-40,42,53-54,63,66H,12-15,18,21-30,41,44-48H2,1-11H3/b17-16-,20-19-,32-31+,37-33+,39-34+,49-35+,50-36+,51-38+,52-40+/t43-,53-,54-,60+,61+,62-/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(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O)CC2(C)C

Other Databases

PubChem CID
171121476

Calculated Physicochemical Properties

Heavy Atoms 68
Rings 3
Aromatic Rings 0
Rotatable Bonds 30
Van der Waals Molecular Volume 1062.50
Topological Polar Surface Area 96.36
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 17.48
Molar Refractivity 288.82

Admin

Created at
10th Jul 2019
Updated at
17th Jul 2019