Structure Database (LMSD)

O O HO O O O O
Common Name
Fucoxanthinol 3-heptadecanoate 3'-palmitoleate
Systematic Name
Fucoxanthinol 3-heptadecanoate 3'-(9Z-hexadecenoate)
Synonyms
  • 16:1FOH17:0
LM ID
LMPR01070339
Formula
C73H116O7
Exact Mass
Calculate m/z
1104.872105
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C40 isoprenoids (tetraterpenes) [PR0107]

String Representations

InChiKey (Click to copy)
WITYXIXWMCUNRY-PAIHKXGFSA-N
InChi (Click to copy)
InChI=1S/C73H116O7/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-39-51-68(76)79-64-55-70(9,10)73(72(12,57-64)80-73)58-65(74)62(6)49-43-48-60(4)45-41-40-44-59(3)46-42-47-61(5)52-53-66-69(7,8)54-63(56-71(66,11)77)78-67(75)50-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h24,26,40-49,52,63-64,77H,13-23,25,27-39,50-51,54-58H2,1-12H3/b26-24-,41-40+,46-42+,48-43+,59-44+,60-45+,61-47+,62-49+/t53-,63-,64-,71+,72+,73-/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=[C@@]=C3[C@@](O)(C)C[C@@H](OC(=O)CCCCCCC/C=C\CCCCCC)CC3(C)C)O[C@]1(C)C[C@@H](OC(CCCCCCCCCCCCCCCC)=O)CC2(C)C

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

Other Databases

PubChem CID
171121489

Calculated Physicochemical Properties

Heavy Atoms 80
Rings 3
Aromatic Rings 0
Rotatable Bonds 42
Van der Waals Molecular Volume 1261.59
Topological Polar Surface Area 102.43
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 7
logP 21.78
Molar Refractivity 340.01

Admin

Created at
12th Jul 2019
Updated at
15th Jul 2019