Structure Database (LMSD)

Common Name
Fucoxanthinol 3-arachidonate 3'-palmitoleate
Systematic Name
Fucoxanthinol 3-(5Z,8Z,11Z,14Z-eicosatetraenoate) 3'-(9Z-hexadecenoate)
Synonyms
  • 16:1FOH20:4
LM ID
LMPR01070343
Formula
C76H114O7
Exact Mass
Calculate m/z
1138.856455
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)
DLNHVYKJXPKKDD-XBKKXXTBSA-N
InChi (Click to copy)
InChI=1S/C76H114O7/c1-13-15-17-19-21-23-25-27-28-29-30-32-34-36-38-40-42-54-71(79)82-67-58-73(9,10)76(75(12,60-67)83-76)61-68(77)65(6)52-46-51-63(4)48-44-43-47-62(3)49-45-50-64(5)55-56-69-72(7,8)57-66(59-74(69,11)80)81-70(78)53-41-39-37-35-33-31-26-24-22-20-18-16-14-2/h21,23-24,26-28,30,32,36,38,43-52,55,66-67,80H,13-20,22,25,29,31,33-35,37,39-42,53-54,57-61H2,1-12H3/b23-21-,26-24-,28-27-,32-30-,38-36-,44-43+,49-45+,51-46+,62-47+,63-48+,64-50+,65-52+/t56-,66-,67-,74+,75+,76-/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)CCCCCCC/C=C\CCCCCC)C[C@]3(C)C)\C)O[C@]1(C)C[C@@H](OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)C[C@@]2(C)C

Other Databases

PubChem CID
171121493

Calculated Physicochemical Properties

Heavy Atoms 83
Rings 3
Aromatic Rings 0
Rotatable Bonds 41
Van der Waals Molecular Volume 1302.93
Topological Polar Surface Area 102.43
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 7
logP 22.06
Molar Refractivity 353.48

Admin

Created at
15th Jul 2019
Updated at
15th Jul 2019