Structure Database (LMSD)

Common Name
Fucoxanthinol 3,3'-dioleate
Systematic Name
Fucoxanthinol 3,3'-(9Z-octadecenoate)
Synonyms
  • 18:1FOH18:1
LM ID
LMPR01070345
Formula
C76H120O7
Exact Mass
Calculate m/z
1144.903405
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)
BZLLZYIMUSQMCP-AAVOBJOISA-N
InChi (Click to copy)
InChI=1S/C76H120O7/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-53-70(78)81-66-57-72(7,8)69(74(11,80)59-66)56-55-64(5)50-45-49-62(3)47-43-44-48-63(4)51-46-52-65(6)68(77)61-76-73(9,10)58-67(60-75(76,12)83-76)82-71(79)54-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h27-30,43-52,55,66-67,80H,13-26,31-42,53-54,57-61H2,1-12H3/b29-27-,30-28-,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\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
171120209

Calculated Physicochemical Properties

Heavy Atoms 83
Rings 3
Aromatic Rings 0
Rotatable Bonds 44
Van der Waals Molecular Volume 1310.85
Topological Polar Surface Area 102.43
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 7
logP 22.73
Molar Refractivity 353.77

Admin

Created at
15th Jul 2019
Updated at
5th Mar 2020