Structure Database (LMSD)

Common Name
Fucoxanthinol 3,3'-(9E-hexadecenoate)
Systematic Name
Fucoxanthinol 3,3'-(9E-hexadecenoate)
Synonyms
  • 16:1FOH16:1
LM ID
LMPR01070330
Formula
C72H112O7
Exact Mass
Calculate m/z
1088.840805
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)
FUSVDWMWPOQCIO-MLHSQFKASA-N
InChi (Click to copy)
InChI=1S/C72H112O7/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-49-66(74)77-62-53-68(7,8)65(70(11,76)55-62)52-51-60(5)46-41-45-58(3)43-39-40-44-59(4)47-42-48-61(6)64(73)57-72-69(9,10)54-63(56-71(72,12)79-72)78-67(75)50-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h23-26,39-48,51,62-63,76H,13-22,27-38,49-50,53-57H2,1-12H3/b25-23+,26-24+,40-39+,45-41+,47-42+,58-43+,59-44+,60-46+,61-48+/t52-,62-,63-,70+,71+,72-/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)CC3(C)C)\C)O[C@]1(C)C[C@@H](OC(CCCCCCC/C=C/CCCCCC)=O)CC2(C)C

Other Databases

PubChem CID
171120208

Calculated Physicochemical Properties

Heavy Atoms 79
Rings 3
Aromatic Rings 0
Rotatable Bonds 40
Van der Waals Molecular Volume 1241.65
Topological Polar Surface Area 102.43
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 7
logP 21.17
Molar Refractivity 335.30

Admin

Created at
11th Jul 2019
Updated at
15th Jul 2019