Structure Database (LMSD)

Common Name
Fucoxanthinol 3-heptadecanoate 3'-myristate
Systematic Name
Fucoxanthinol 3-heptadecanoate 3'-tetradecanoate
Synonyms
  • 17:0FOH14:0
LM ID
LMPR01070357
Formula
C71H114O7
Exact Mass
Calculate m/z
1078.856455
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)
BOOOCNVKBTYCOU-XFPHYSFESA-N
InChi (Click to copy)
InChI=1S/C71H114O7/c1-13-15-17-19-21-23-25-26-27-29-31-33-34-36-48-65(73)76-61-52-67(7,8)64(69(11,75)54-61)51-50-59(5)45-40-44-57(3)42-38-39-43-58(4)46-41-47-60(6)63(72)56-71-68(9,10)53-62(55-70(71,12)78-71)77-66(74)49-37-35-32-30-28-24-22-20-18-16-14-2/h38-47,50,61-62,75H,13-37,48-49,52-56H2,1-12H3/b39-38+,44-40+,46-41+,57-42+,58-43+,59-45+,60-47+/t51-,61-,62-,69+,70+,71-/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@@]=C3[C@@](O)(C)C[C@@H](OC(=O)CCCCCCCCCCCCCCCC)C[C@]3(C)C)\C)O[C@]1(C)C[C@@H](OC(CCCCCCCCCCCCC)=O)C[C@@]2(C)C

Other Databases

PubChem CID
171120213

Calculated Physicochemical Properties

Heavy Atoms 78
Rings 3
Aromatic Rings 0
Rotatable Bonds 41
Van der Waals Molecular Volume 1229.63
Topological Polar Surface Area 102.43
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 7
logP 21.23
Molar Refractivity 330.87

Admin

Created at
16th Jul 2019
Updated at
16th Jul 2019