Structure Database (LMSD)

Common Name
Fucoxanthinol 3-stearidonate 3'-palmitoleate
Systematic Name
Fucoxanthinol 3-(6Z,9Z,12Z,15Z-octadecatetraenoate) 3'-(9Z-hexadecenoate)
Synonyms
  • 16:1FOH18:4
LM ID
LMPR01070341
Formula
C74H110O7
Exact Mass
Calculate m/z
1110.825155
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)
RMCGPKXYXZGYBD-SALJIZPNSA-N
InChi (Click to copy)
InChI=1S/C74H110O7/c1-13-15-17-19-21-23-25-27-28-30-32-34-36-38-40-52-69(77)80-65-56-71(9,10)74(73(12,58-65)81-74)59-66(75)63(6)50-44-49-61(4)46-42-41-45-60(3)47-43-48-62(5)53-54-67-70(7,8)55-64(57-72(67,11)78)79-68(76)51-39-37-35-33-31-29-26-24-22-20-18-16-14-2/h15,17,21,23-24,26-28,32,34,41-50,53,64-65,78H,13-14,16,18-20,22,25,29-31,33,35-40,51-52,55-59H2,1-12H3/b17-15-,23-21-,26-24-,28-27-,34-32-,42-41+,47-43+,49-44+,60-45+,61-46+,62-48+,63-50+/t54-,64-,65-,72+,73+,74-/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(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)C[C@@]2(C)C

Other Databases

PubChem CID
171121491

Calculated Physicochemical Properties

Heavy Atoms 81
Rings 3
Aromatic Rings 0
Rotatable Bonds 39
Van der Waals Molecular Volume 1268.33
Topological Polar Surface Area 102.43
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 7
logP 21.28
Molar Refractivity 344.25

Admin

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