Structure Database (LMSD)

Common Name
Fucoxanthinol 3-oleate 3'-gondoate
Systematic Name
Fucoxanthinol 3-(9Z-octadecenoate) 3'-(11Z-eicosenoate)
Synonyms
  • 20:1FOH18:1
LM ID
LMPR01070362
Formula
C78H124O7
Exact Mass
Calculate m/z
1172.934705
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)
ZIOMSGHTWPKKSA-ZBJOGUOPSA-N
InChi (Click to copy)
InChI=1S/C78H124O7/c1-13-15-17-19-21-23-25-27-29-30-32-34-36-37-39-41-43-55-72(80)83-68-59-74(7,8)71(76(11,82)61-68)58-57-66(5)52-47-51-64(3)49-45-46-50-65(4)53-48-54-67(6)70(79)63-78-75(9,10)60-69(62-77(78,12)85-78)84-73(81)56-44-42-40-38-35-33-31-28-26-24-22-20-18-16-14-2/h27-29,31,45-54,57,68-69,82H,13-26,30,32-44,55-56,59-63H2,1-12H3/b29-27-,31-28-,46-45+,51-47+,53-48+,64-49+,65-50+,66-52+,67-54+/t58-,68-,69-,76+,77+,78-/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)CCCCCCCCC/C=C\CCCCCCCC)C[C@]3(C)C)\C)O[C@]1(C)C[C@@H](OC(CCCCCCC/C=C\CCCCCCCC)=O)C[C@@]2(C)C

Other Databases

PubChem CID
171120216

Calculated Physicochemical Properties

Heavy Atoms 85
Rings 3
Aromatic Rings 0
Rotatable Bonds 46
Van der Waals Molecular Volume 1345.45
Topological Polar Surface Area 102.43
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 7
logP 23.51
Molar Refractivity 363.00

Admin

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