Structure Database (LMSD)

Common Name
Fucoxanthinol 3-oleate 3'-heptadecanoate
Systematic Name
Fucoxanthinol 3-(9Z-octadecenoate) 3'-heptadecanoate
Synonyms
  • 17:0FOH18:1
LM ID
LMPR01070361
Formula
C75H120O7
Exact Mass
Calculate m/z
1132.903405
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)
QRVWIFGSQWMZCK-HSMUYVEUSA-N
InChi (Click to copy)
InChI=1S/C75H120O7/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-53-70(78)81-66-57-72(9,10)75(74(12,59-66)82-75)60-67(76)64(6)51-45-50-62(4)47-43-42-46-61(3)48-44-49-63(5)54-55-68-71(7,8)56-65(58-73(68,11)79)80-69(77)52-40-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h27,29,42-51,54,65-66,79H,13-26,28,30-41,52-53,56-60H2,1-12H3/b29-27-,43-42+,48-44+,50-45+,61-46+,62-47+,63-49+,64-51+/t55-,65-,66-,73+,74+,75-/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(CCCCCCC/C=C\CCCCCCCC)=O)C[C@@]2(C)C

Other Databases

PubChem CID
171121504

Calculated Physicochemical Properties

Heavy Atoms 82
Rings 3
Aromatic Rings 0
Rotatable Bonds 44
Van der Waals Molecular Volume 1296.19
Topological Polar Surface Area 102.43
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 7
logP 22.56
Molar Refractivity 349.24

Admin

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